smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C#N)[N@@H+]1CC[C@](C)(O)C1	307223229	534998684	/nfs/dbraw/zinc/99/86/84/534998684.db2.gz	RNPLFWMRBJXKCO-VIFPVBQESA-N	1	2	168.240	0.745	10	30		ACEELO
CC(C)(C#N)[N@H+]1CC[C@](C)(O)C1	307223229	534998691	/nfs/dbraw/zinc/99/86/91/534998691.db2.gz	RNPLFWMRBJXKCO-VIFPVBQESA-N	1	2	168.240	0.745	10	30		ACEELO
CCC[C@]1(C#N)C[NH2+]CCO1	675080480	537807675	/nfs/dbraw/zinc/80/76/75/537807675.db2.gz	RNYXUCMGAQZDDN-QMMMGPOBSA-N	1	2	154.213	0.669	10	30		ACEELO
CCC[C@@]1(C#N)C[NH2+]CCO1	675080479	537807811	/nfs/dbraw/zinc/80/78/11/537807811.db2.gz	RNYXUCMGAQZDDN-MRVPVSSYSA-N	1	2	154.213	0.669	10	30		ACEELO
CCOC(=O)C#C[C@@H]1CC[N@@H+]1CC	685954339	537843288	/nfs/dbraw/zinc/84/32/88/537843288.db2.gz	VLLLYXKYGMJWGY-SECBINFHSA-N	1	2	181.235	0.647	10	30		ACEELO
CCOC(=O)C#C[C@@H]1CC[N@H+]1CC	685954339	537843292	/nfs/dbraw/zinc/84/32/92/537843292.db2.gz	VLLLYXKYGMJWGY-SECBINFHSA-N	1	2	181.235	0.647	10	30		ACEELO
CCOC(=O)C#C[C@H]1CC[N@@H+]1CC	685954344	537844102	/nfs/dbraw/zinc/84/41/02/537844102.db2.gz	VLLLYXKYGMJWGY-VIFPVBQESA-N	1	2	181.235	0.647	10	30		ACEELO
CCOC(=O)C#C[C@H]1CC[N@H+]1CC	685954344	537844112	/nfs/dbraw/zinc/84/41/12/537844112.db2.gz	VLLLYXKYGMJWGY-VIFPVBQESA-N	1	2	181.235	0.647	10	30		ACEELO
CCOC(=O)C#C[C@@H]1CSC[NH2+]1	685954345	537845135	/nfs/dbraw/zinc/84/51/35/537845135.db2.gz	VNEBJMKCWCQKHV-SSDOTTSWSA-N	1	2	185.248	0.215	10	30		ACEELO
CCOC(=O)C#C[C@H]1CSC[NH2+]1	685954352	537845859	/nfs/dbraw/zinc/84/58/59/537845859.db2.gz	VNEBJMKCWCQKHV-ZETCQYMHSA-N	1	2	185.248	0.215	10	30		ACEELO
CC[N@@H+]1CC[C@@H]1C#CC(=O)OC	685954881	537848071	/nfs/dbraw/zinc/84/80/71/537848071.db2.gz	YQNHRQNSDBZJJH-QMMMGPOBSA-N	1	2	167.208	0.257	10	30		ACEELO
CC[N@H+]1CC[C@@H]1C#CC(=O)OC	685954881	537848075	/nfs/dbraw/zinc/84/80/75/537848075.db2.gz	YQNHRQNSDBZJJH-QMMMGPOBSA-N	1	2	167.208	0.257	10	30		ACEELO
CCOC(=O)C#C[C@H]1[NH2+]CCS1	685954683	537848102	/nfs/dbraw/zinc/84/81/02/537848102.db2.gz	YKTAKQVYTIJAJF-ZETCQYMHSA-N	1	2	185.248	0.215	10	30		ACEELO
CC[N@@H+]1CC[C@H]1C#CC(=O)OC	685954870	537848771	/nfs/dbraw/zinc/84/87/71/537848771.db2.gz	YQNHRQNSDBZJJH-MRVPVSSYSA-N	1	2	167.208	0.257	10	30		ACEELO
CC[N@H+]1CC[C@H]1C#CC(=O)OC	685954870	537848779	/nfs/dbraw/zinc/84/87/79/537848779.db2.gz	YQNHRQNSDBZJJH-MRVPVSSYSA-N	1	2	167.208	0.257	10	30		ACEELO
CCOC(=O)C#C[C@@H]1[NH2+]CCS1	685954682	537849556	/nfs/dbraw/zinc/84/95/56/537849556.db2.gz	YKTAKQVYTIJAJF-SSDOTTSWSA-N	1	2	185.248	0.215	10	30		ACEELO
N#Cc1ncccc1Cn1c[nH+]c(N)c1	685964243	537872442	/nfs/dbraw/zinc/87/24/42/537872442.db2.gz	VIRZRUMXANKITR-UHFFFAOYSA-N	1	2	199.217	0.780	10	30		ACEELO
N#Cc1cc(Cn2c[nH+]c(N)c2)ccn1	685964180	537874865	/nfs/dbraw/zinc/87/48/65/537874865.db2.gz	HNSRZTOSKNRVKN-UHFFFAOYSA-N	1	2	199.217	0.780	10	30		ACEELO
C[C@H](C#N)OCCn1c[nH+]c(N)c1	725248846	537903267	/nfs/dbraw/zinc/90/32/67/537903267.db2.gz	FPSOUOOESYYVFI-SSDOTTSWSA-N	1	2	180.211	0.394	10	30		ACEELO
C[C@@H](C#N)OCCn1c[nH+]c(N)c1	725248847	537904710	/nfs/dbraw/zinc/90/47/10/537904710.db2.gz	FPSOUOOESYYVFI-ZETCQYMHSA-N	1	2	180.211	0.394	10	30		ACEELO
C=CCOCC[NH2+]Cc1csnn1	379360735	538364582	/nfs/dbraw/zinc/36/45/82/538364582.db2.gz	BSBHMAQSFGFIEY-UHFFFAOYSA-N	1	2	199.279	0.830	10	30		ACEELO
C=CCOCCNc1cc(C)[nH+]cn1	379523161	538413266	/nfs/dbraw/zinc/41/32/66/538413266.db2.gz	KOUDWODBTCDMBP-UHFFFAOYSA-N	1	2	193.250	0.821	10	30		ACEELO
C=C(C)CNC(=O)Cn1cc[nH+]c1	388202206	538429975	/nfs/dbraw/zinc/42/99/75/538429975.db2.gz	ADWXWIYKDARYIF-UHFFFAOYSA-N	1	2	179.223	0.575	10	30		ACEELO
C=C[C@@H](C)NC(=O)Cn1cc[nH+]c1	388624102	538435035	/nfs/dbraw/zinc/43/50/35/538435035.db2.gz	GJUWZUCAMYOEMJ-MRVPVSSYSA-N	1	2	179.223	0.574	10	30		ACEELO
C=C[C@H](C)NC(=O)Cn1cc[nH+]c1	388624103	538435236	/nfs/dbraw/zinc/43/52/36/538435236.db2.gz	GJUWZUCAMYOEMJ-QMMMGPOBSA-N	1	2	179.223	0.574	10	30		ACEELO
C=CCNC(=O)C[NH2+]Cc1cocn1	389351500	538441182	/nfs/dbraw/zinc/44/11/82/538441182.db2.gz	OIKBFXILRFBAMQ-UHFFFAOYSA-N	1	2	195.222	0.066	10	30		ACEELO
Cn1cc(CC#N)c(C[NH+]2CCC2)n1	675056034	538449381	/nfs/dbraw/zinc/44/93/81/538449381.db2.gz	IVXSTASIRPKCBP-UHFFFAOYSA-N	1	2	190.250	0.692	10	30		ACEELO
CC(=O)N1CC[C@@H]([N@H+](C)CCC#N)C1	260289506	757048685	/nfs/dbraw/zinc/04/86/85/757048685.db2.gz	WELHCHOSOJOYFF-SNVBAGLBSA-N	1	2	195.266	0.453	10	30		ACEELO
CC(=O)N1CC[C@@H]([N@@H+](C)CCC#N)C1	260289506	757048693	/nfs/dbraw/zinc/04/86/93/757048693.db2.gz	WELHCHOSOJOYFF-SNVBAGLBSA-N	1	2	195.266	0.453	10	30		ACEELO
CC(=O)N1CC[C@H]([N@H+](C)CCC#N)C1	260289505	757049806	/nfs/dbraw/zinc/04/98/06/757049806.db2.gz	WELHCHOSOJOYFF-JTQLQIEISA-N	1	2	195.266	0.453	10	30		ACEELO
CC(=O)N1CC[C@H]([N@@H+](C)CCC#N)C1	260289505	757049810	/nfs/dbraw/zinc/04/98/10/757049810.db2.gz	WELHCHOSOJOYFF-JTQLQIEISA-N	1	2	195.266	0.453	10	30		ACEELO
C#CC[C@@H](COC)[NH2+]Cc1cocn1	716817667	674026276	/nfs/dbraw/zinc/02/62/76/674026276.db2.gz	FZOGWGLACSQLRZ-VIFPVBQESA-N	1	2	194.234	0.803	10	30		ACEELO
CN(C)C(=O)CC[N@@H+]1CCC[C@H]1C#N	70662307	571727140	/nfs/dbraw/zinc/72/71/40/571727140.db2.gz	AIOYWQHIRHTYGI-VIFPVBQESA-N	1	2	195.266	0.453	10	30		ACEELO
CN(C)C(=O)CC[N@H+]1CCC[C@H]1C#N	70662307	571727143	/nfs/dbraw/zinc/72/71/43/571727143.db2.gz	AIOYWQHIRHTYGI-VIFPVBQESA-N	1	2	195.266	0.453	10	30		ACEELO
N#C[C@@H]1CCC[N@H+]1CCCCO	70662414	571727257	/nfs/dbraw/zinc/72/72/57/571727257.db2.gz	JDZMGSSWRHRPJS-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
N#C[C@@H]1CCC[N@@H+]1CCCCO	70662414	571727260	/nfs/dbraw/zinc/72/72/60/571727260.db2.gz	JDZMGSSWRHRPJS-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
CNC(=O)[C@H](C)C[N@@H+](C)[C@H](C)C#N	300212073	571986926	/nfs/dbraw/zinc/98/69/26/571986926.db2.gz	NYLMHOBEHRUZCO-HTQZYQBOSA-N	1	2	183.255	0.212	10	30		ACEELO
C=CCOCCN1CCC[NH2+]1	400208235	571736411	/nfs/dbraw/zinc/73/64/11/571736411.db2.gz	ACYISPJQUYHDBN-UHFFFAOYSA-N	1	2	156.229	0.399	10	30		ACEELO
C[NH+](C)C[C@@](C#N)(NC1CC1)C1CC1	68898811	572002134	/nfs/dbraw/zinc/00/21/34/572002134.db2.gz	TYWNRMGODOCEIE-LLVKDONJSA-N	1	2	193.294	0.972	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+](C)[C@@H](C)CO	300769170	571906403	/nfs/dbraw/zinc/90/64/03/571906403.db2.gz	AMZAPRIFKZRXPA-JGVFFNPUSA-N	1	2	187.239	0.027	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+](C)[C@@H](C)CO	300769170	571906405	/nfs/dbraw/zinc/90/64/05/571906405.db2.gz	AMZAPRIFKZRXPA-JGVFFNPUSA-N	1	2	187.239	0.027	10	30		ACEELO
CC(C)NC(=O)C[NH2+]CCC#N	35133253	572012127	/nfs/dbraw/zinc/01/21/27/572012127.db2.gz	FSDAMXZTOLITNH-UHFFFAOYSA-N	1	2	169.228	0.014	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCO[C@H]1CCOC1	82455259	572021428	/nfs/dbraw/zinc/02/14/28/572021428.db2.gz	ARDWNACSTNNOJH-VHSXEESVSA-N	1	2	198.266	0.684	10	30		ACEELO
COCCOCCC[NH2+][C@H](C)C#N	234834191	571973821	/nfs/dbraw/zinc/97/38/21/571973821.db2.gz	AKUKLDLXROINKM-SECBINFHSA-N	1	2	186.255	0.541	10	30		ACEELO
CO[C@H]1C[NH+](CCC#N)C[C@@H]1OC	234869125	571981098	/nfs/dbraw/zinc/98/10/98/571981098.db2.gz	YOGRBNDSEFWVPF-IUCAKERBSA-N	1	2	184.239	0.246	10	30		ACEELO
CNC(=O)[C@@H](C)C[N@H+](C)[C@H](C)C#N	300212074	571986599	/nfs/dbraw/zinc/98/65/99/571986599.db2.gz	NYLMHOBEHRUZCO-JGVFFNPUSA-N	1	2	183.255	0.212	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)C[C@H](C)C(=O)NC	300213351	571986962	/nfs/dbraw/zinc/98/69/62/571986962.db2.gz	RXARPKXCUMONKC-DTWKUNHWSA-N	1	2	197.282	0.602	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)C[C@H](C)C(=O)NC	300213351	571986965	/nfs/dbraw/zinc/98/69/65/571986965.db2.gz	RXARPKXCUMONKC-DTWKUNHWSA-N	1	2	197.282	0.602	10	30		ACEELO
C[C@H]([C@@H](N)C#N)[N@@H+]1CCC[C@@H](CF)C1	711497845	571992947	/nfs/dbraw/zinc/99/29/47/571992947.db2.gz	ZXAZQGRSWURWCN-UTLUCORTSA-N	1	2	199.273	0.907	10	30		ACEELO
C[C@H]([C@@H](N)C#N)[N@H+]1CCC[C@@H](CF)C1	711497845	571992950	/nfs/dbraw/zinc/99/29/50/571992950.db2.gz	ZXAZQGRSWURWCN-UTLUCORTSA-N	1	2	199.273	0.907	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@@H+]1CCC[C@H](CF)C1	711497841	571993355	/nfs/dbraw/zinc/99/33/55/571993355.db2.gz	ZXAZQGRSWURWCN-OPRDCNLKSA-N	1	2	199.273	0.907	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@H+]1CCC[C@H](CF)C1	711497841	571993357	/nfs/dbraw/zinc/99/33/57/571993357.db2.gz	ZXAZQGRSWURWCN-OPRDCNLKSA-N	1	2	199.273	0.907	10	30		ACEELO
C#C[C@H]([NH2+][C@@H](C)C(=O)OC)C(C)C	300869470	571996745	/nfs/dbraw/zinc/99/67/45/571996745.db2.gz	HKMZLFIZYBNMNZ-IUCAKERBSA-N	1	2	183.251	0.795	10	30		ACEELO
C#C[C@H]([NH2+][C@H](C)C(=O)OC)C(C)C	300869465	571996825	/nfs/dbraw/zinc/99/68/25/571996825.db2.gz	HKMZLFIZYBNMNZ-BDAKNGLRSA-N	1	2	183.251	0.795	10	30		ACEELO
CC[N@H+](C)C[C@@](N)(C#N)C1CC1	68899168	572001448	/nfs/dbraw/zinc/00/14/48/572001448.db2.gz	RNPGSBKJZNMQED-VIFPVBQESA-N	1	2	167.256	0.569	10	30		ACEELO
CC[N@@H+](C)C[C@@](N)(C#N)C1CC1	68899168	572001451	/nfs/dbraw/zinc/00/14/51/572001451.db2.gz	RNPGSBKJZNMQED-VIFPVBQESA-N	1	2	167.256	0.569	10	30		ACEELO
CCN(C)C[C@@]([NH3+])(C#N)C1CC1	68899168	572001453	/nfs/dbraw/zinc/00/14/53/572001453.db2.gz	RNPGSBKJZNMQED-VIFPVBQESA-N	1	2	167.256	0.569	10	30		ACEELO
C[NH+](C)C[C@](C#N)(NC1CC1)C1CC1	68898806	572002232	/nfs/dbraw/zinc/00/22/32/572002232.db2.gz	TYWNRMGODOCEIE-NSHDSACASA-N	1	2	193.294	0.972	10	30		ACEELO
CCN[C@@](C#N)(C[NH+](C)C)C1CC1	68898816	572003064	/nfs/dbraw/zinc/00/30/64/572003064.db2.gz	KSPFUSVSIDAHGP-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CC[N@H+](C)C[C@@](C#N)(NC)C1CC1	68899150	572003130	/nfs/dbraw/zinc/00/31/30/572003130.db2.gz	BMIUGLWSJLURDQ-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CC[N@@H+](C)C[C@@](C#N)(NC)C1CC1	68899150	572003132	/nfs/dbraw/zinc/00/31/32/572003132.db2.gz	BMIUGLWSJLURDQ-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
COCCN(C)C[C@@]([NH3+])(C#N)C1CC1	68901589	572005886	/nfs/dbraw/zinc/00/58/86/572005886.db2.gz	AQWJBHHFITUUCW-JTQLQIEISA-N	1	2	197.282	0.196	10	30		ACEELO
COCC[N@H+](C)C[C@@](N)(C#N)C1CC1	68901589	572005888	/nfs/dbraw/zinc/00/58/88/572005888.db2.gz	AQWJBHHFITUUCW-JTQLQIEISA-N	1	2	197.282	0.196	10	30		ACEELO
COCC[N@@H+](C)C[C@@](N)(C#N)C1CC1	68901589	572005891	/nfs/dbraw/zinc/00/58/91/572005891.db2.gz	AQWJBHHFITUUCW-JTQLQIEISA-N	1	2	197.282	0.196	10	30		ACEELO
CC[C@H](CC#N)[N@H+](C)CC(N)=O	37268536	572113484	/nfs/dbraw/zinc/11/34/84/572113484.db2.gz	GPYUCSVVRHJJJA-SSDOTTSWSA-N	1	2	169.228	0.096	10	30		ACEELO
CC[C@H](CC#N)[N@@H+](C)CC(N)=O	37268536	572113485	/nfs/dbraw/zinc/11/34/85/572113485.db2.gz	GPYUCSVVRHJJJA-SSDOTTSWSA-N	1	2	169.228	0.096	10	30		ACEELO
CCCNC(=[NH+]N)c1ccoc1	42036009	572006367	/nfs/dbraw/zinc/00/63/67/572006367.db2.gz	QSGCLFHYIYWMEJ-UHFFFAOYSA-N	1	2	167.212	0.900	10	30		ACEELO
N#C[C@@]([NH3+])(CO[C@H]1CCOC1)C1CC1	68907427	572007599	/nfs/dbraw/zinc/00/75/99/572007599.db2.gz	UEKNWFUCRUIEHE-VHSXEESVSA-N	1	2	196.250	0.423	10	30		ACEELO
CCOCCOC[C@@]([NH3+])(C#N)C1CC1	68905887	572007674	/nfs/dbraw/zinc/00/76/74/572007674.db2.gz	DKLNRGDNORJQKI-JTQLQIEISA-N	1	2	198.266	0.671	10	30		ACEELO
N#C[C@@]([NH3+])(CSCCO)C1CC1	68907706	572008521	/nfs/dbraw/zinc/00/85/21/572008521.db2.gz	HFAAUPPFVYZTTJ-MRVPVSSYSA-N	1	2	186.280	0.343	10	30		ACEELO
CC[NH2+][C@@H](C#N)CCO[C@H]1CCOC1	82458922	572023432	/nfs/dbraw/zinc/02/34/32/572023432.db2.gz	VQSOZRSXUVBVJP-ZJUUUORDSA-N	1	2	198.266	0.684	10	30		ACEELO
C[NH2+][C@@H](C#N)CCO[C@@H]1CCOC1	82458928	572024515	/nfs/dbraw/zinc/02/45/15/572024515.db2.gz	KSSFEKOVVWCMIN-RKDXNWHRSA-N	1	2	184.239	0.294	10	30		ACEELO
N#CC[N@@H+]1[C@H]2CC[C@@H]1CC(O)C2	82597386	572058438	/nfs/dbraw/zinc/05/84/38/572058438.db2.gz	QKARJOJRLRJVQU-JVHMLUBASA-N	1	2	166.224	0.498	10	30		ACEELO
N#CC[N@H+]1[C@H]2CC[C@@H]1CC(O)C2	82597386	572058441	/nfs/dbraw/zinc/05/84/41/572058441.db2.gz	QKARJOJRLRJVQU-JVHMLUBASA-N	1	2	166.224	0.498	10	30		ACEELO
C[C@@H](CC#N)[NH2+]Cc1ccncn1	235075421	572048449	/nfs/dbraw/zinc/04/84/49/572048449.db2.gz	SMBVFUCULXOVTE-QMMMGPOBSA-N	1	2	176.223	0.868	10	30		ACEELO
C[N@H+](C/C(N)=N/O)Cc1ccccn1	36777605	572067810	/nfs/dbraw/zinc/06/78/10/572067810.db2.gz	FVGDUTXUQZVZLR-UHFFFAOYSA-N	1	2	194.238	0.260	10	30		ACEELO
C[N@@H+](C/C(N)=N/O)Cc1ccccn1	36777605	572067811	/nfs/dbraw/zinc/06/78/11/572067811.db2.gz	FVGDUTXUQZVZLR-UHFFFAOYSA-N	1	2	194.238	0.260	10	30		ACEELO
C[C@@H]1C[C@@H]1C[N@H+](C)C[C@H](N)C#N	82649689	572070210	/nfs/dbraw/zinc/07/02/10/572070210.db2.gz	FFXGETRKBCHWRF-IWSPIJDZSA-N	1	2	167.256	0.425	10	30		ACEELO
C[C@@H](CO)[NH2+]C[C@@H](C#N)C(F)(F)F	235124050	572088621	/nfs/dbraw/zinc/08/86/21/572088621.db2.gz	TUEDJVPTFLEUKR-NTSWFWBYSA-N	1	2	196.172	0.659	10	30		ACEELO
N#C[C@H]([NH3+])CCCC1OCCO1	34618071	572100496	/nfs/dbraw/zinc/10/04/96/572100496.db2.gz	LKTOYQLPQZIZQW-SSDOTTSWSA-N	1	2	170.212	0.380	10	30		ACEELO
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COC[C@H](C)OC[C@]([NH3+])(C#N)C1CC1	69736759	572141026	/nfs/dbraw/zinc/14/10/26/572141026.db2.gz	DVWFRXBNXRKOLG-WCBMZHEXSA-N	1	2	198.266	0.669	10	30		ACEELO
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C#CC[N@@H+]1CCO[C@@H](CCF)C1	692014061	757371407	/nfs/dbraw/zinc/37/14/07/757371407.db2.gz	XITQGOHEBJVIHL-VIFPVBQESA-N	1	2	171.215	0.680	10	30		ACEELO
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CC[C@H](C#N)[NH2+]C[C@@H](C)CCO	85129805	572676433	/nfs/dbraw/zinc/67/64/33/572676433.db2.gz	RZKDUFWRSHVUSP-DTWKUNHWSA-N	1	2	170.256	0.897	10	30		ACEELO
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C#CC(C)(C)[NH2+][C@@H](C(=O)OC)C1CC1	234547549	572507160	/nfs/dbraw/zinc/50/71/60/572507160.db2.gz	JPQAENJWRLNROJ-SECBINFHSA-N	1	2	195.262	0.939	10	30		ACEELO
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C=C1CC[NH+]([C@@H]2CCOC2=O)CC1	306344243	572611831	/nfs/dbraw/zinc/61/18/31/572611831.db2.gz	CLCQFBDPPRKTTQ-SECBINFHSA-N	1	2	181.235	0.954	10	30		ACEELO
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C#C[C@H](C)[N@H+](C)Cc1cn(C)cn1	851989747	757504320	/nfs/dbraw/zinc/50/43/20/757504320.db2.gz	KWUGPXSRCABFSJ-VIFPVBQESA-N	1	2	177.251	0.874	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)Cc1cn(C)cn1	851989747	757504337	/nfs/dbraw/zinc/50/43/37/757504337.db2.gz	KWUGPXSRCABFSJ-VIFPVBQESA-N	1	2	177.251	0.874	10	30		ACEELO
C#CC[N@H+]1CC[C@H](O)[C@H](F)C1	885259047	757512680	/nfs/dbraw/zinc/51/26/80/757512680.db2.gz	CKSWKXOHIWJDJE-SFYZADRCSA-N	1	2	157.188	0.024	10	30		ACEELO
C#CC[N@@H+]1CC[C@H](O)[C@H](F)C1	885259047	757512699	/nfs/dbraw/zinc/51/26/99/757512699.db2.gz	CKSWKXOHIWJDJE-SFYZADRCSA-N	1	2	157.188	0.024	10	30		ACEELO
C#CC[N@H+]1CC[C@@H](O)[C@@H](F)C1	885259046	757515437	/nfs/dbraw/zinc/51/54/37/757515437.db2.gz	CKSWKXOHIWJDJE-JGVFFNPUSA-N	1	2	157.188	0.024	10	30		ACEELO
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C#CC[N@H+]1CC[C@H](O)[C@@H](F)C1	885259048	757515925	/nfs/dbraw/zinc/51/59/25/757515925.db2.gz	CKSWKXOHIWJDJE-YUMQZZPRSA-N	1	2	157.188	0.024	10	30		ACEELO
C#CC[N@@H+]1CC[C@H](O)[C@@H](F)C1	885259048	757515946	/nfs/dbraw/zinc/51/59/46/757515946.db2.gz	CKSWKXOHIWJDJE-YUMQZZPRSA-N	1	2	157.188	0.024	10	30		ACEELO
C#CC[N@H+]1CC[C@@H](O)[C@H](F)C1	885259045	757516501	/nfs/dbraw/zinc/51/65/01/757516501.db2.gz	CKSWKXOHIWJDJE-HTQZYQBOSA-N	1	2	157.188	0.024	10	30		ACEELO
C#CC[N@@H+]1CC[C@@H](O)[C@H](F)C1	885259045	757516544	/nfs/dbraw/zinc/51/65/44/757516544.db2.gz	CKSWKXOHIWJDJE-HTQZYQBOSA-N	1	2	157.188	0.024	10	30		ACEELO
N#CC[N@H+]1C[C@@H]2CCC[C@]2(C(N)=O)C1	885183940	757516647	/nfs/dbraw/zinc/51/66/47/757516647.db2.gz	VYOFDDLZKRIQSR-WPRPVWTQSA-N	1	2	193.250	0.097	10	30		ACEELO
N#CC[N@@H+]1C[C@@H]2CCC[C@]2(C(N)=O)C1	885183940	757516668	/nfs/dbraw/zinc/51/66/68/757516668.db2.gz	VYOFDDLZKRIQSR-WPRPVWTQSA-N	1	2	193.250	0.097	10	30		ACEELO
C[C@H](CO)CSC[C@H]([NH3+])C#N	85139860	572679146	/nfs/dbraw/zinc/67/91/46/572679146.db2.gz	PFUZPJRPVKVHHA-RNFRBKRXSA-N	1	2	174.269	0.199	10	30		ACEELO
C=C(Cl)C[N@@H+](C)[C@H](C)C(N)=O	307625903	572679173	/nfs/dbraw/zinc/67/91/73/572679173.db2.gz	PPPRQMYMWHUILU-ZCFIWIBFSA-N	1	2	176.647	0.545	10	30		ACEELO
C=C(Cl)C[N@H+](C)[C@H](C)C(N)=O	307625903	572679176	/nfs/dbraw/zinc/67/91/76/572679176.db2.gz	PPPRQMYMWHUILU-ZCFIWIBFSA-N	1	2	176.647	0.545	10	30		ACEELO
C#C[C@H]1CCCC[N@H+]1CC(=O)OC	885393056	757520010	/nfs/dbraw/zinc/52/00/10/757520010.db2.gz	XGSNKZZNLZXAME-VIFPVBQESA-N	1	2	181.235	0.647	10	30		ACEELO
C#C[C@H]1CCCC[N@@H+]1CC(=O)OC	885393056	757520024	/nfs/dbraw/zinc/52/00/24/757520024.db2.gz	XGSNKZZNLZXAME-VIFPVBQESA-N	1	2	181.235	0.647	10	30		ACEELO
C[C@@H](CO)CSCC[C@H]([NH3+])C#N	85139935	572679196	/nfs/dbraw/zinc/67/91/96/572679196.db2.gz	RESMELQVJQMSOR-YUMQZZPRSA-N	1	2	188.296	0.589	10	30		ACEELO
CC#CC[N@@H+]1CC[C@@H](O)[C@H](F)C1	885327811	757522167	/nfs/dbraw/zinc/52/21/67/757522167.db2.gz	LJXVLYWJXVASDJ-RKDXNWHRSA-N	1	2	171.215	0.414	10	30		ACEELO
CC#CC[N@H+]1CC[C@@H](O)[C@H](F)C1	885327811	757522190	/nfs/dbraw/zinc/52/21/90/757522190.db2.gz	LJXVLYWJXVASDJ-RKDXNWHRSA-N	1	2	171.215	0.414	10	30		ACEELO
CC#CC[N@@H+]1CC[C@H](O)[C@H](F)C1	885327808	757523007	/nfs/dbraw/zinc/52/30/07/757523007.db2.gz	LJXVLYWJXVASDJ-BDAKNGLRSA-N	1	2	171.215	0.414	10	30		ACEELO
CC#CC[N@H+]1CC[C@H](O)[C@H](F)C1	885327808	757523035	/nfs/dbraw/zinc/52/30/35/757523035.db2.gz	LJXVLYWJXVASDJ-BDAKNGLRSA-N	1	2	171.215	0.414	10	30		ACEELO
CC#CC[N@@H+]1CC[C@@H](O)[C@@H](F)C1	885327809	757527794	/nfs/dbraw/zinc/52/77/94/757527794.db2.gz	LJXVLYWJXVASDJ-DTWKUNHWSA-N	1	2	171.215	0.414	10	30		ACEELO
CC#CC[N@H+]1CC[C@@H](O)[C@@H](F)C1	885327809	757527818	/nfs/dbraw/zinc/52/78/18/757527818.db2.gz	LJXVLYWJXVASDJ-DTWKUNHWSA-N	1	2	171.215	0.414	10	30		ACEELO
C#C[C@@H]1CCCC[N@H+]1CC(=O)OC	885393054	757528063	/nfs/dbraw/zinc/52/80/63/757528063.db2.gz	XGSNKZZNLZXAME-SECBINFHSA-N	1	2	181.235	0.647	10	30		ACEELO
C#C[C@@H]1CCCC[N@@H+]1CC(=O)OC	885393054	757528093	/nfs/dbraw/zinc/52/80/93/757528093.db2.gz	XGSNKZZNLZXAME-SECBINFHSA-N	1	2	181.235	0.647	10	30		ACEELO
CC#CC[N@@H+]1CC[C@H](O)[C@@H](F)C1	885327810	757528893	/nfs/dbraw/zinc/52/88/93/757528893.db2.gz	LJXVLYWJXVASDJ-IUCAKERBSA-N	1	2	171.215	0.414	10	30		ACEELO
CC#CC[N@H+]1CC[C@H](O)[C@@H](F)C1	885327810	757528913	/nfs/dbraw/zinc/52/89/13/757528913.db2.gz	LJXVLYWJXVASDJ-IUCAKERBSA-N	1	2	171.215	0.414	10	30		ACEELO
N#CCCC[N@H+]1CC[C@@H](O)[C@@H](F)C1	885496148	757533777	/nfs/dbraw/zinc/53/37/77/757533777.db2.gz	WLXSROXEYCGGTR-DTWKUNHWSA-N	1	2	186.230	0.695	10	30		ACEELO
N#CCCC[N@@H+]1CC[C@@H](O)[C@@H](F)C1	885496148	757533785	/nfs/dbraw/zinc/53/37/85/757533785.db2.gz	WLXSROXEYCGGTR-DTWKUNHWSA-N	1	2	186.230	0.695	10	30		ACEELO
N#CCCC[N@H+]1CC[C@@H](O)[C@H](F)C1	885496151	757534926	/nfs/dbraw/zinc/53/49/26/757534926.db2.gz	WLXSROXEYCGGTR-RKDXNWHRSA-N	1	2	186.230	0.695	10	30		ACEELO
N#CCCC[N@@H+]1CC[C@@H](O)[C@H](F)C1	885496151	757534939	/nfs/dbraw/zinc/53/49/39/757534939.db2.gz	WLXSROXEYCGGTR-RKDXNWHRSA-N	1	2	186.230	0.695	10	30		ACEELO
N#CCCC[N@H+]1CC[C@H](O)[C@@H](F)C1	885496149	757540858	/nfs/dbraw/zinc/54/08/58/757540858.db2.gz	WLXSROXEYCGGTR-IUCAKERBSA-N	1	2	186.230	0.695	10	30		ACEELO
N#CCCC[N@@H+]1CC[C@H](O)[C@@H](F)C1	885496149	757540872	/nfs/dbraw/zinc/54/08/72/757540872.db2.gz	WLXSROXEYCGGTR-IUCAKERBSA-N	1	2	186.230	0.695	10	30		ACEELO
C#CCC[N@@H+]1CCC[C@H]1C#N	70662287	572721625	/nfs/dbraw/zinc/72/16/25/572721625.db2.gz	LVPFMZASMMQAOU-VIFPVBQESA-N	1	2	148.209	0.998	10	30		ACEELO
C#CCC[N@H+]1CCC[C@H]1C#N	70662287	572721628	/nfs/dbraw/zinc/72/16/28/572721628.db2.gz	LVPFMZASMMQAOU-VIFPVBQESA-N	1	2	148.209	0.998	10	30		ACEELO
N#CCCC[N@H+]1CC[C@H](O)[C@H](F)C1	885496147	757545011	/nfs/dbraw/zinc/54/50/11/757545011.db2.gz	WLXSROXEYCGGTR-BDAKNGLRSA-N	1	2	186.230	0.695	10	30		ACEELO
N#CCCC[N@@H+]1CC[C@H](O)[C@H](F)C1	885496147	757545038	/nfs/dbraw/zinc/54/50/38/757545038.db2.gz	WLXSROXEYCGGTR-BDAKNGLRSA-N	1	2	186.230	0.695	10	30		ACEELO
N#C[C@H]1CCC[N@H+]1CCCO	70662308	572722414	/nfs/dbraw/zinc/72/24/14/572722414.db2.gz	NVJQPSXCCLZARP-MRVPVSSYSA-N	1	2	154.213	0.357	10	30		ACEELO
N#C[C@H]1CCC[N@@H+]1CCCO	70662308	572722416	/nfs/dbraw/zinc/72/24/16/572722416.db2.gz	NVJQPSXCCLZARP-MRVPVSSYSA-N	1	2	154.213	0.357	10	30		ACEELO
C#C[C@H](C)[NH2+][C@@H](C)c1ncn(C)n1	306645735	572733231	/nfs/dbraw/zinc/73/32/31/572733231.db2.gz	FVPLUBJQZYMBLA-YUMQZZPRSA-N	1	2	178.239	0.487	10	30		ACEELO
COC(C[N@H+](C)C[C@H](C)C#N)OC	85351305	572734147	/nfs/dbraw/zinc/73/41/47/572734147.db2.gz	GOYFWQXVZMEGRN-MRVPVSSYSA-N	1	2	186.255	0.697	10	30		ACEELO
COC(C[N@@H+](C)C[C@H](C)C#N)OC	85351305	572734150	/nfs/dbraw/zinc/73/41/50/572734150.db2.gz	GOYFWQXVZMEGRN-MRVPVSSYSA-N	1	2	186.255	0.697	10	30		ACEELO
C#CC[N@H+]1CC[S@](=O)[C@H](C)[C@@H]1C	307726614	572794001	/nfs/dbraw/zinc/79/40/01/572794001.db2.gz	CHRYMXOVSPZOJL-SBMIAAHKSA-N	1	2	185.292	0.461	10	30		ACEELO
C#CC[N@@H+]1CC[S@](=O)[C@H](C)[C@@H]1C	307726614	572794005	/nfs/dbraw/zinc/79/40/05/572794005.db2.gz	CHRYMXOVSPZOJL-SBMIAAHKSA-N	1	2	185.292	0.461	10	30		ACEELO
CCN[C@H](C#N)C[NH+]1CCCC1	45306623	573969186	/nfs/dbraw/zinc/96/91/86/573969186.db2.gz	GLPHRQQHOHOIIW-SECBINFHSA-N	1	2	167.256	0.584	10	30		ACEELO
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C#CC[NH2+]Cc1cn(C(C)C)nn1	308134231	572814456	/nfs/dbraw/zinc/81/44/56/572814456.db2.gz	HEISGUNOQJWLSB-UHFFFAOYSA-N	1	2	178.239	0.582	10	30		ACEELO
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C[C@H](CC#N)[NH2+]CC1=COCCO1	308164752	572895481	/nfs/dbraw/zinc/89/54/81/572895481.db2.gz	WZQJJQKBBPMTRM-MRVPVSSYSA-N	1	2	182.223	0.766	10	30		ACEELO
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C#C[C@H](C)[N@H+](C)CN1C(=O)CC1(C)C	1116795231	757621015	/nfs/dbraw/zinc/62/10/15/757621015.db2.gz	DGWFNHAJMZSCJT-VIFPVBQESA-N	1	2	194.278	0.908	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)CN1C(=O)CC1(C)C	1116795231	757621042	/nfs/dbraw/zinc/62/10/42/757621042.db2.gz	DGWFNHAJMZSCJT-VIFPVBQESA-N	1	2	194.278	0.908	10	30		ACEELO
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CC1(C)[NH2+][C@H](/C=N/O)C(C)(C)N1O	238260287	573055010	/nfs/dbraw/zinc/05/50/10/573055010.db2.gz	GRLHFHFZTHSXNC-KCXGFMAWSA-N	1	2	187.243	0.624	10	30		ACEELO
C#CC[N@@H+](CC[N+](=O)[O-])C1CC1	1119737384	757802237	/nfs/dbraw/zinc/80/22/37/757802237.db2.gz	AXMXNTOFSWAGPB-UHFFFAOYSA-N	1	2	168.196	0.361	10	30		ACEELO
C#CC[N@H+](CC[N+](=O)[O-])C1CC1	1119737384	757802238	/nfs/dbraw/zinc/80/22/38/757802238.db2.gz	AXMXNTOFSWAGPB-UHFFFAOYSA-N	1	2	168.196	0.361	10	30		ACEELO
C#CC1(O)C[NH+](CC2(OC)CCC2)C1	1120047389	757806581	/nfs/dbraw/zinc/80/65/81/757806581.db2.gz	JHNSXFAIUOKKBI-UHFFFAOYSA-N	1	2	195.262	0.235	10	30		ACEELO
C#CC[NH2+][C@@H](C)c1nc(CC)no1	308252593	573083910	/nfs/dbraw/zinc/08/39/10/573083910.db2.gz	GOFVWKRRCNZKLM-ZETCQYMHSA-N	1	2	179.223	0.916	10	30		ACEELO
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C#CCN(C)C(=O)Cc1[nH]c[nH+]c1C	1138189237	757880554	/nfs/dbraw/zinc/88/05/54/757880554.db2.gz	AWRSDVDXCXMEEF-UHFFFAOYSA-N	1	2	191.234	0.352	10	30		ACEELO
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C=C[C@H](C)[N@@H+](C)Cc1nnnn1C	308264466	573112566	/nfs/dbraw/zinc/11/25/66/573112566.db2.gz	PCAOEUPZSAIVTR-ZETCQYMHSA-N	1	2	181.243	0.216	10	30		ACEELO
C#CC[N@@H+](C)Cc1ccnnc1	1139983417	757893558	/nfs/dbraw/zinc/89/35/58/757893558.db2.gz	DKTXFUOPPRPOHT-UHFFFAOYSA-N	1	2	161.208	0.542	10	30		ACEELO
C#CC[N@H+](C)Cc1ccnnc1	1139983417	757893559	/nfs/dbraw/zinc/89/35/59/757893559.db2.gz	DKTXFUOPPRPOHT-UHFFFAOYSA-N	1	2	161.208	0.542	10	30		ACEELO
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C[C@H](C#N)[N@H+]1C[C@@H](CO)CC[C@H]1C	688715529	573121646	/nfs/dbraw/zinc/12/16/46/573121646.db2.gz	FKZGXGRINDIPAN-BBBLOLIVSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H]1CC[C@@H](CO)C[N@H+]1[C@H](C)C#N	688715532	573121699	/nfs/dbraw/zinc/12/16/99/573121699.db2.gz	FKZGXGRINDIPAN-IVZWLZJFSA-N	1	2	182.267	0.991	10	30		ACEELO
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C=C(CC)[C@@H]([NH3+])C#N	104652991	573125514	/nfs/dbraw/zinc/12/55/14/573125514.db2.gz	FJAQQQDAQRGHQF-LURJTMIESA-N	1	2	110.160	0.803	10	30		ACEELO
C#C[C@@H](COC)[NH2+]Cc1cc[nH]n1	308282448	573153826	/nfs/dbraw/zinc/15/38/26/573153826.db2.gz	YLLPJUBKUVYYRO-QMMMGPOBSA-N	1	2	179.223	0.148	10	30		ACEELO
CCCCN1CC[NH2+]C[C@H]1C#N	85804007	573157021	/nfs/dbraw/zinc/15/70/21/573157021.db2.gz	UEDAJLRHFZKWKK-SECBINFHSA-N	1	2	167.256	0.584	10	30		ACEELO
C=C(C)CN1CC[NH2+]C[C@H]1C#N	85804296	573157048	/nfs/dbraw/zinc/15/70/48/573157048.db2.gz	JZCJLWSNACOGRO-SECBINFHSA-N	1	2	165.240	0.360	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CC1CCC1	85804154	573157090	/nfs/dbraw/zinc/15/70/90/573157090.db2.gz	BBMVVKQZKCXUBL-SNVBAGLBSA-N	1	2	179.267	0.584	10	30		ACEELO
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CC[C@H](C#N)N1CC[NH2+]C[C@@H]1C#N	85804204	573157249	/nfs/dbraw/zinc/15/72/49/573157249.db2.gz	HJIBNNCTLPUQHA-BDAKNGLRSA-N	1	2	178.239	0.086	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CCC1CC1	85805545	573160045	/nfs/dbraw/zinc/16/00/45/573160045.db2.gz	FULUXZOGWISZES-SNVBAGLBSA-N	1	2	179.267	0.584	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccc(N)cn1	104673328	573163944	/nfs/dbraw/zinc/16/39/44/573163944.db2.gz	PEJJFYSUPPGRMC-ZETCQYMHSA-N	1	2	162.196	0.577	10	30		ACEELO
N#C[C@@H]([NH3+])CCn1nccc1Cl	115085068	573164020	/nfs/dbraw/zinc/16/40/20/573164020.db2.gz	QTXQZTRTHCABKG-LURJTMIESA-N	1	2	184.630	0.777	10	30		ACEELO
Cc1[nH]c2c([nH+]1)CN(C)[C@H]2C#N	259602293	573164058	/nfs/dbraw/zinc/16/40/58/573164058.db2.gz	CYCWLZQMBOQZIH-ZETCQYMHSA-N	1	2	162.196	0.728	10	30		ACEELO
C=C(C)C(=O)NCCn1cc[nH+]c1	1142507670	758000063	/nfs/dbraw/zinc/00/00/63/758000063.db2.gz	KQQYCGKDSKMARG-UHFFFAOYSA-N	1	2	179.223	0.575	10	30		ACEELO
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C[C@H](C[C@@](C)(N)C#N)[NH+]1CCOCC1	82793584	573198955	/nfs/dbraw/zinc/19/89/55/573198955.db2.gz	UMHCXOHJYBHGMT-NXEZZACHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@H](C[C@@](C)([NH3+])C#N)N1CCOCC1	82793584	573198958	/nfs/dbraw/zinc/19/89/58/573198958.db2.gz	UMHCXOHJYBHGMT-NXEZZACHSA-N	1	2	197.282	0.338	10	30		ACEELO
C#CC(=O)Nc1ccn2cc[nH+]c2c1	1143907334	758092403	/nfs/dbraw/zinc/09/24/03/758092403.db2.gz	QFZHKCSWKMYADX-UHFFFAOYSA-N	1	2	185.186	0.906	10	30		ACEELO
OCC#CC[NH+]1Cc2ccccc2C1	259603475	573208200	/nfs/dbraw/zinc/20/82/00/573208200.db2.gz	DGBPUUVLEAWCDB-UHFFFAOYSA-N	1	2	187.242	0.998	10	30		ACEELO
CC(C)Oc1cnn(C[C@@H]([NH3+])C#N)c1	308518476	573220997	/nfs/dbraw/zinc/22/09/97/573220997.db2.gz	GLNILXUYIODBOL-QMMMGPOBSA-N	1	2	194.238	0.521	10	30		ACEELO
C[N@H+]1CCO[C@H](CC#N)C1	86005828	573224599	/nfs/dbraw/zinc/22/45/99/573224599.db2.gz	KFJLTRQCEYHQEG-SSDOTTSWSA-N	1	2	140.186	0.231	10	30		ACEELO
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COCC(C)(C)[N@H+](C)C[C@H](N)C#N	308323491	573235089	/nfs/dbraw/zinc/23/50/89/573235089.db2.gz	CZYPZHVXYVUZJV-MRVPVSSYSA-N	1	2	185.271	0.194	10	30		ACEELO
COCC(C)(C)[N@@H+](C)C[C@H](N)C#N	308323491	573235094	/nfs/dbraw/zinc/23/50/94/573235094.db2.gz	CZYPZHVXYVUZJV-MRVPVSSYSA-N	1	2	185.271	0.194	10	30		ACEELO
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C=C(C)C(=O)[C@@H]1C[N@@H+](C)CCO1	86024135	573235225	/nfs/dbraw/zinc/23/52/25/573235225.db2.gz	TXTAFYRVKIZQLF-QMMMGPOBSA-N	1	2	169.224	0.462	10	30		ACEELO
COCC(C)(C)[N@H+](C)C[C@@H](N)C#N	308323492	573235916	/nfs/dbraw/zinc/23/59/16/573235916.db2.gz	CZYPZHVXYVUZJV-QMMMGPOBSA-N	1	2	185.271	0.194	10	30		ACEELO
COCC(C)(C)[N@@H+](C)C[C@@H](N)C#N	308323492	573235920	/nfs/dbraw/zinc/23/59/20/573235920.db2.gz	CZYPZHVXYVUZJV-QMMMGPOBSA-N	1	2	185.271	0.194	10	30		ACEELO
C=C(C)C(=O)[C@H]1C[N@H+](C)CCO1	86024143	573236028	/nfs/dbraw/zinc/23/60/28/573236028.db2.gz	TXTAFYRVKIZQLF-MRVPVSSYSA-N	1	2	169.224	0.462	10	30		ACEELO
C=C(C)C(=O)[C@H]1C[N@@H+](C)CCO1	86024143	573236033	/nfs/dbraw/zinc/23/60/33/573236033.db2.gz	TXTAFYRVKIZQLF-MRVPVSSYSA-N	1	2	169.224	0.462	10	30		ACEELO
C[NH+]=CNc1c(C#N)cnn1C	238315437	573243087	/nfs/dbraw/zinc/24/30/87/573243087.db2.gz	OKHHCMUGLYZLLX-UHFFFAOYSA-N	1	2	163.184	0.171	10	30		ACEELO
C[C@@H]1C[C@H](N(C)C)[C@@H](C#N)C[N@@H+]1C	259390442	573243400	/nfs/dbraw/zinc/24/34/00/573243400.db2.gz	AJECMSXNVFGBQT-UTLUCORTSA-N	1	2	181.283	0.780	10	30		ACEELO
C[C@@H]1C[C@H](N(C)C)[C@@H](C#N)C[N@H+]1C	259390442	573243408	/nfs/dbraw/zinc/24/34/08/573243408.db2.gz	AJECMSXNVFGBQT-UTLUCORTSA-N	1	2	181.283	0.780	10	30		ACEELO
C#CCC(CC#C)[NH2+][C@H]1CCOC1=O	308522092	573243495	/nfs/dbraw/zinc/24/34/95/573243495.db2.gz	UKFCFEWKXQHKKM-JTQLQIEISA-N	1	2	191.230	0.307	10	30		ACEELO
Cc1onc2c1C[C@@H]1[C@@H](C#N)[NH2+]C[C@@H]21	259390555	573243603	/nfs/dbraw/zinc/24/36/03/573243603.db2.gz	AKVALZCHPMMDSQ-DJLDLDEBSA-N	1	2	189.218	0.734	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)CC1(CO)CC1	308321094	573245644	/nfs/dbraw/zinc/24/56/44/573245644.db2.gz	YORPGYGLUCMXAB-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)CC1(CO)CC1	308321094	573245647	/nfs/dbraw/zinc/24/56/47/573245647.db2.gz	YORPGYGLUCMXAB-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H]1C[C@H](N(C)C)[C@H](C#N)C[N@@H+]1C	259390432	573245769	/nfs/dbraw/zinc/24/57/69/573245769.db2.gz	AJECMSXNVFGBQT-BBBLOLIVSA-N	1	2	181.283	0.780	10	30		ACEELO
C[C@@H]1C[C@H](N(C)C)[C@H](C#N)C[N@H+]1C	259390432	573245772	/nfs/dbraw/zinc/24/57/72/573245772.db2.gz	AJECMSXNVFGBQT-BBBLOLIVSA-N	1	2	181.283	0.780	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CC1(O)CCC1	336552618	573245986	/nfs/dbraw/zinc/24/59/86/573245986.db2.gz	FWRCCLAPROMAIP-QMMMGPOBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CC1(O)CCC1	336552618	573245989	/nfs/dbraw/zinc/24/59/89/573245989.db2.gz	FWRCCLAPROMAIP-QMMMGPOBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[NH+](C)[C@H](C=O)c1cccnc1	259391765	573249760	/nfs/dbraw/zinc/24/97/60/573249760.db2.gz	HATZDNYICFBIEF-SECBINFHSA-N	1	2	164.208	0.883	10	30		ACEELO
Cc1[nH]cc(-c2noc(N)c2C#N)[nH+]1	259391873	573251523	/nfs/dbraw/zinc/25/15/23/573251523.db2.gz	ANFOIKGSFLKXHS-UHFFFAOYSA-N	1	2	189.178	0.827	10	30		ACEELO
C[N@@H+](Cc1cscn1)C[C@H]1CO1	42864636	573270337	/nfs/dbraw/zinc/27/03/37/573270337.db2.gz	OHOLBYXTZRZBSK-QMMMGPOBSA-N	1	2	184.264	0.974	10	30		ACEELO
C[N@H+](Cc1cscn1)C[C@H]1CO1	42864636	573270351	/nfs/dbraw/zinc/27/03/51/573270351.db2.gz	OHOLBYXTZRZBSK-QMMMGPOBSA-N	1	2	184.264	0.974	10	30		ACEELO
CCc1nc(C#N)c2n1CC[NH2+]C2	238328658	573270907	/nfs/dbraw/zinc/27/09/07/573270907.db2.gz	SCYVHIJGZDNYDI-UHFFFAOYSA-N	1	2	176.223	0.420	10	30		ACEELO
N#CC1(N2CCCCCC2)C[NH2+]C1	86161391	573275749	/nfs/dbraw/zinc/27/57/49/573275749.db2.gz	HJJFQXZYSRJWOH-UHFFFAOYSA-N	1	2	179.267	0.728	10	30		ACEELO
N#CC1(Nc2ccccc2)C[NH2+]C1	86161309	573276035	/nfs/dbraw/zinc/27/60/35/573276035.db2.gz	UBYLMJOGPVTTQM-UHFFFAOYSA-N	1	2	173.219	0.964	10	30		ACEELO
N#CC1(NC2CCCC2)C[NH2+]C1	86161364	573276250	/nfs/dbraw/zinc/27/62/50/573276250.db2.gz	LXSBZJUFXNGANX-UHFFFAOYSA-N	1	2	165.240	0.384	10	30		ACEELO
N#CC1(NCc2ccccc2)C[NH2+]C1	86161326	573279465	/nfs/dbraw/zinc/27/94/65/573279465.db2.gz	SOPKXRNYXWWYBK-UHFFFAOYSA-N	1	2	187.246	0.642	10	30		ACEELO
C[N@@H+]1CCC(=O)C[C@H]1CCC#N	238331600	573280997	/nfs/dbraw/zinc/28/09/97/573280997.db2.gz	RSDHPNYPIZTYIH-MRVPVSSYSA-N	1	2	166.224	0.953	10	30		ACEELO
C[N@H+]1CCC(=O)C[C@H]1CCC#N	238331600	573280999	/nfs/dbraw/zinc/28/09/99/573280999.db2.gz	RSDHPNYPIZTYIH-MRVPVSSYSA-N	1	2	166.224	0.953	10	30		ACEELO
CC[N@H+](C[C@@](C)(N)C#N)[C@@H]1CCOC1	308539930	573281020	/nfs/dbraw/zinc/28/10/20/573281020.db2.gz	SZAJGHXSUZWEET-ZJUUUORDSA-N	1	2	197.282	0.338	10	30		ACEELO
CC[N@@H+](C[C@@](C)(N)C#N)[C@@H]1CCOC1	308539930	573281032	/nfs/dbraw/zinc/28/10/32/573281032.db2.gz	SZAJGHXSUZWEET-ZJUUUORDSA-N	1	2	197.282	0.338	10	30		ACEELO
C=C(C)[C@@H]([NH2+]C)C(=O)OCC	158893021	573281118	/nfs/dbraw/zinc/28/11/18/573281118.db2.gz	OPYRFNNSRAFRPI-SSDOTTSWSA-N	1	2	157.213	0.714	10	30		ACEELO
C=CC[NH2+]Cc1ncn(C)n1	236087843	573284437	/nfs/dbraw/zinc/28/44/37/573284437.db2.gz	NXJISVQEQGMFRN-UHFFFAOYSA-N	1	2	152.201	0.091	10	30		ACEELO
C[N@H+]1Cc2c([nH][nH]c2=O)[C@@H](C#N)C1	259402884	573286164	/nfs/dbraw/zinc/28/61/64/573286164.db2.gz	BRNSYCYJSVPUDS-YFKPBYRVSA-N	1	2	178.195	0.168	10	30		ACEELO
C[N@@H+]1Cc2c([nH][nH]c2=O)[C@@H](C#N)C1	259402884	573286168	/nfs/dbraw/zinc/28/61/68/573286168.db2.gz	BRNSYCYJSVPUDS-YFKPBYRVSA-N	1	2	178.195	0.168	10	30		ACEELO
C=C(CC(=O)OC)C[NH+]1CCOCC1	258277976	573286434	/nfs/dbraw/zinc/28/64/34/573286434.db2.gz	SIYLDFYTCAHNJI-UHFFFAOYSA-N	1	2	199.250	0.438	10	30		ACEELO
C[N@@H+]1Cc2[nH]c(=O)cc(C#N)c2C1	259605709	573296504	/nfs/dbraw/zinc/29/65/04/573296504.db2.gz	GVCVHKBOEXZCBQ-UHFFFAOYSA-N	1	2	175.191	0.604	10	30		ACEELO
C[N@H+]1Cc2[nH]c(=O)cc(C#N)c2C1	259605709	573296507	/nfs/dbraw/zinc/29/65/07/573296507.db2.gz	GVCVHKBOEXZCBQ-UHFFFAOYSA-N	1	2	175.191	0.604	10	30		ACEELO
C[C@@]([NH3+])(C#N)CSC1COC1	86195733	573296566	/nfs/dbraw/zinc/29/65/66/573296566.db2.gz	DAUMOPDXSVYVJN-SSDOTTSWSA-N	1	2	172.253	0.359	10	30		ACEELO
C[C@]([NH3+])(C#N)CSC1COC1	86195732	573297787	/nfs/dbraw/zinc/29/77/87/573297787.db2.gz	DAUMOPDXSVYVJN-ZETCQYMHSA-N	1	2	172.253	0.359	10	30		ACEELO
Cc1cc([C@H]2CC[N@@H+](C)[C@@H]2C=O)on1	238335496	573297898	/nfs/dbraw/zinc/29/78/98/573297898.db2.gz	HAIIEBJNEZBSBA-DTWKUNHWSA-N	1	2	194.234	0.970	10	30		ACEELO
Cc1cc([C@H]2CC[N@H+](C)[C@@H]2C=O)on1	238335496	573297905	/nfs/dbraw/zinc/29/79/05/573297905.db2.gz	HAIIEBJNEZBSBA-DTWKUNHWSA-N	1	2	194.234	0.970	10	30		ACEELO
CC(C)C1(O)C[NH+]([C@@H](C)C=O)C1	642830543	573310012	/nfs/dbraw/zinc/31/00/12/573310012.db2.gz	PVYVAIMCQOLPPX-QMMMGPOBSA-N	1	2	171.240	0.277	10	30		ACEELO
N[NH+]=C(N)NCCC1CCCCC1	82955513	573324124	/nfs/dbraw/zinc/32/41/24/573324124.db2.gz	HWETUMSYDQHVNP-UHFFFAOYSA-N	1	2	184.287	0.735	10	30		ACEELO
C[C@@H]1CC[C@@H](NC(N)=[NH+]N)[C@H](C)C1	82955979	573328260	/nfs/dbraw/zinc/32/82/60/573328260.db2.gz	UPJAFSJCNCOLRJ-BWZBUEFSSA-N	1	2	184.287	0.589	10	30		ACEELO
C[NH2+][C@@H](CO)c1cc(C#N)ccc1O	238357745	573341670	/nfs/dbraw/zinc/34/16/70/573341670.db2.gz	OWWHOFOLLSHQNY-VIFPVBQESA-N	1	2	192.218	0.517	10	30		ACEELO
Cc1ccoc1C[NH2+][C@H](C)C(N)=NO	308559551	573350594	/nfs/dbraw/zinc/35/05/94/573350594.db2.gz	DLWQBWAUISDZRS-SSDOTTSWSA-N	1	2	197.238	0.813	10	30		ACEELO
C=CCCO[NH+]=C(N)[C@@H]1CCOC1	308362128	573353972	/nfs/dbraw/zinc/35/39/72/573353972.db2.gz	FAOMBZUECWQPFF-MRVPVSSYSA-N	1	2	184.239	0.888	10	30		ACEELO
C=CCCO[NH+]=C(N)[C@H]1CCOC1	308362136	573354006	/nfs/dbraw/zinc/35/40/06/573354006.db2.gz	FAOMBZUECWQPFF-QMMMGPOBSA-N	1	2	184.239	0.888	10	30		ACEELO
N#CC[C@H]([NH3+])C(=O)NC1CCCC1	117629563	573358965	/nfs/dbraw/zinc/35/89/65/573358965.db2.gz	AXQZYSBJRPXRLH-QMMMGPOBSA-N	1	2	181.239	0.286	10	30		ACEELO
C[C@H](C(N)=O)[N@H+](C)CC1(C#N)CC1	308363086	573359614	/nfs/dbraw/zinc/35/96/14/573359614.db2.gz	FRKHEXKEFJCORH-SSDOTTSWSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](C(N)=O)[N@@H+](C)CC1(C#N)CC1	308363086	573359621	/nfs/dbraw/zinc/35/96/21/573359621.db2.gz	FRKHEXKEFJCORH-SSDOTTSWSA-N	1	2	181.239	0.096	10	30		ACEELO
NC(=[NH+]OCCCF)[C@H]1CCCO1	308368010	573365687	/nfs/dbraw/zinc/36/56/87/573365687.db2.gz	IUVHWZJUNLZGPF-SSDOTTSWSA-N	1	2	190.218	0.814	10	30		ACEELO
CC[C@@H](C#N)[NH2+][C@H](C)CCO	133080249	573374192	/nfs/dbraw/zinc/37/41/92/573374192.db2.gz	LVDOLLVYSRYOFX-SFYZADRCSA-N	1	2	156.229	0.649	10	30		ACEELO
CC[C@H](C#N)[NH2+][C@@H](C)CCO	133080085	573374975	/nfs/dbraw/zinc/37/49/75/573374975.db2.gz	LVDOLLVYSRYOFX-JGVFFNPUSA-N	1	2	156.229	0.649	10	30		ACEELO
C[C@@H](C#N)OCC[NH+]1CCC(=O)CC1	308567623	573385748	/nfs/dbraw/zinc/38/57/48/573385748.db2.gz	ZFOWZWFRWAAACC-VIFPVBQESA-N	1	2	196.250	0.580	10	30		ACEELO
Cc1[nH+]cn2c1CC[C@H](C=O)C2	107160328	573389366	/nfs/dbraw/zinc/38/93/66/573389366.db2.gz	ASOIYZWCBNVDGA-QMMMGPOBSA-N	1	2	164.208	0.953	10	30		ACEELO
C=CCC(=O)NCc1ccc(N)[nH+]c1	308379164	573393813	/nfs/dbraw/zinc/39/38/13/573393813.db2.gz	REUFLJXHURAOEX-UHFFFAOYSA-N	1	2	191.234	0.856	10	30		ACEELO
CNC(=[NH+]N)c1ccncc1F	83094415	573395269	/nfs/dbraw/zinc/39/52/69/573395269.db2.gz	STTMPRHRCWSULX-UHFFFAOYSA-N	1	2	168.175	0.060	10	30		ACEELO
C[N@H+](CC=O)C[C@@](C)(O)C(F)(F)F	714689168	573396093	/nfs/dbraw/zinc/39/60/93/573396093.db2.gz	NICSGIJQWCTNBI-ZCFIWIBFSA-N	1	2	199.172	0.430	10	30		ACEELO
C[N@@H+](CC=O)C[C@@](C)(O)C(F)(F)F	714689168	573396096	/nfs/dbraw/zinc/39/60/96/573396096.db2.gz	NICSGIJQWCTNBI-ZCFIWIBFSA-N	1	2	199.172	0.430	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)C(C)(C)CO	133453524	573403569	/nfs/dbraw/zinc/40/35/69/573403569.db2.gz	SBTNMNSXJGNQFD-QMMMGPOBSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)C(C)(C)CO	133453524	573403573	/nfs/dbraw/zinc/40/35/73/573403573.db2.gz	SBTNMNSXJGNQFD-QMMMGPOBSA-N	1	2	170.256	0.991	10	30		ACEELO
C=C1C=C[C@@](C=O)(OC)[NH2+]1	238382009	573412145	/nfs/dbraw/zinc/41/21/45/573412145.db2.gz	PYZUHXXUPZNGNG-ZETCQYMHSA-N	1	2	139.154	0.201	10	30		ACEELO
CC[C@H]1[NH2+]CCC2C(=O)ON=C21	107223340	573429757	/nfs/dbraw/zinc/42/97/57/573429757.db2.gz	URKCNHFBTDIVJM-PHDIDXHHSA-N	1	2	168.196	0.287	10	30		ACEELO
CC[C@H]1[NH2+]CC[C@H]2C(=O)ON=C12	107223340	573429766	/nfs/dbraw/zinc/42/97/66/573429766.db2.gz	URKCNHFBTDIVJM-PHDIDXHHSA-N	1	2	168.196	0.287	10	30		ACEELO
C[C@@H](C#N)[C@@H](C)[NH2+]Cc1cnnn1C	308590929	573454596	/nfs/dbraw/zinc/45/45/96/573454596.db2.gz	KJOCRBUFBLIOGL-JGVFFNPUSA-N	1	2	193.254	0.453	10	30		ACEELO
C=C(C)C[NH2+]CC(F)(F)CO	17621554	571764056	/nfs/dbraw/zinc/76/40/56/571764056.db2.gz	LKBQAGTYKFOMDJ-UHFFFAOYSA-N	1	2	165.183	0.780	10	30		ACEELO
C=C[C@H]([NH2+]CCn1cc[nH+]c1)C(=O)[O-]	300768469	571906423	/nfs/dbraw/zinc/90/64/23/571906423.db2.gz	AIZLYHLHYKKQOM-QMMMGPOBSA-N	1	2	195.222	0.112	10	30		ACEELO
CC(C)[C@H]([NH3+])C1=NOC(=O)C1	107282665	573471888	/nfs/dbraw/zinc/47/18/88/573471888.db2.gz	YFGZUGXUZIIFRQ-ZETCQYMHSA-N	1	2	156.185	0.273	10	30		ACEELO
C[C@@]([NH3+])(C#N)Cc1cccnc1	41167666	571978043	/nfs/dbraw/zinc/97/80/43/571978043.db2.gz	BIRGHCZZFZWWHO-VIFPVBQESA-N	1	2	161.208	0.865	10	30		ACEELO
CN[C@@](C#N)(C[N@H+](C)C1CC1)C1CC1	68899246	572002537	/nfs/dbraw/zinc/00/25/37/572002537.db2.gz	IYHMTOPFABLNDZ-NSHDSACASA-N	1	2	193.294	0.972	10	30		ACEELO
CN[C@@](C#N)(C[N@@H+](C)C1CC1)C1CC1	68899246	572002538	/nfs/dbraw/zinc/00/25/38/572002538.db2.gz	IYHMTOPFABLNDZ-NSHDSACASA-N	1	2	193.294	0.972	10	30		ACEELO
CC[N@H+](C)C[C@](C#N)(NC)C1CC1	68899145	572002552	/nfs/dbraw/zinc/00/25/52/572002552.db2.gz	BMIUGLWSJLURDQ-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CC[N@@H+](C)C[C@](C#N)(NC)C1CC1	68899145	572002553	/nfs/dbraw/zinc/00/25/53/572002553.db2.gz	BMIUGLWSJLURDQ-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@](C#N)(C[N@H+](C)C1CC1)C1CC1	68899241	572000689	/nfs/dbraw/zinc/00/06/89/572000689.db2.gz	IYHMTOPFABLNDZ-LLVKDONJSA-N	1	2	193.294	0.972	10	30		ACEELO
CN[C@](C#N)(C[N@@H+](C)C1CC1)C1CC1	68899241	572000690	/nfs/dbraw/zinc/00/06/90/572000690.db2.gz	IYHMTOPFABLNDZ-LLVKDONJSA-N	1	2	193.294	0.972	10	30		ACEELO
CCN[C@](C#N)(C[NH+](C)C)C1CC1	68898813	572000723	/nfs/dbraw/zinc/00/07/23/572000723.db2.gz	KSPFUSVSIDAHGP-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
C[N@H+](C[C@](N)(C#N)C1CC1)C1CC1	68899271	572001059	/nfs/dbraw/zinc/00/10/59/572001059.db2.gz	NUQPFGSVQCHNCD-SNVBAGLBSA-N	1	2	179.267	0.712	10	30		ACEELO
C[N@@H+](C[C@](N)(C#N)C1CC1)C1CC1	68899271	572001060	/nfs/dbraw/zinc/00/10/60/572001060.db2.gz	NUQPFGSVQCHNCD-SNVBAGLBSA-N	1	2	179.267	0.712	10	30		ACEELO
CN(C[C@]([NH3+])(C#N)C1CC1)C1CC1	68899271	572001063	/nfs/dbraw/zinc/00/10/63/572001063.db2.gz	NUQPFGSVQCHNCD-SNVBAGLBSA-N	1	2	179.267	0.712	10	30		ACEELO
C[C@@H](C#N)OCC[NH2+]Cc1ncon1	308596176	573481641	/nfs/dbraw/zinc/48/16/41/573481641.db2.gz	RXWLRWLJHOECBM-ZETCQYMHSA-N	1	2	196.210	0.088	10	30		ACEELO
COCCOC[C@]([NH3+])(C#N)C1CC1	68906217	572006627	/nfs/dbraw/zinc/00/66/27/572006627.db2.gz	YLLALGMEUUMHDQ-SECBINFHSA-N	1	2	184.239	0.280	10	30		ACEELO
COCCOC[C@@]([NH3+])(C#N)C1CC1	68906213	572006705	/nfs/dbraw/zinc/00/67/05/572006705.db2.gz	YLLALGMEUUMHDQ-VIFPVBQESA-N	1	2	184.239	0.280	10	30		ACEELO
COCCCOC[C@@]([NH3+])(C#N)C1CC1	68904790	572008577	/nfs/dbraw/zinc/00/85/77/572008577.db2.gz	MAJOHFJUWHFTGH-JTQLQIEISA-N	1	2	198.266	0.671	10	30		ACEELO
CCOCCOC[C@]([NH3+])(C#N)C1CC1	68905891	572008591	/nfs/dbraw/zinc/00/85/91/572008591.db2.gz	DKLNRGDNORJQKI-SNVBAGLBSA-N	1	2	198.266	0.671	10	30		ACEELO
C[C@H](CC#N)NC[C@H]1C[N@H+](C)CCO1	82403710	572024193	/nfs/dbraw/zinc/02/41/93/572024193.db2.gz	PMAHIRNBYLRQJI-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
C[C@H](CC#N)NC[C@H]1C[N@@H+](C)CCO1	82403710	572024194	/nfs/dbraw/zinc/02/41/94/572024194.db2.gz	PMAHIRNBYLRQJI-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
Cn1c[nH+]cc1C=NNCC1CC1	308394329	573492422	/nfs/dbraw/zinc/49/24/22/573492422.db2.gz	CJSURTZCPRFBLI-UHFFFAOYSA-N	1	2	178.239	0.754	10	30		ACEELO
N#C[C@H]([NH3+])COc1ccccc1CO	82505730	572036467	/nfs/dbraw/zinc/03/64/67/572036467.db2.gz	UHKGQFVKNDZEII-VIFPVBQESA-N	1	2	192.218	0.409	10	30		ACEELO
Cc1cncnc1C[C@@H]([NH3+])C#N	259472343	573493053	/nfs/dbraw/zinc/49/30/53/573493053.db2.gz	BSJPYFZHJOWVRI-SSDOTTSWSA-N	1	2	162.196	0.178	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)C[C@@H]1C[C@@H]1C	82649788	572071945	/nfs/dbraw/zinc/07/19/45/572071945.db2.gz	SHNGJOVGEJBMTC-LPEHRKFASA-N	1	2	181.283	0.686	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)C[C@@H]1C[C@@H]1C	82649788	572071946	/nfs/dbraw/zinc/07/19/46/572071946.db2.gz	SHNGJOVGEJBMTC-LPEHRKFASA-N	1	2	181.283	0.686	10	30		ACEELO
C[C@@H](CC1OCCO1)[C@@H]([NH3+])C#N	238408490	573493677	/nfs/dbraw/zinc/49/36/77/573493677.db2.gz	LZLWPWKLYKLFSH-BQBZGAKWSA-N	1	2	170.212	0.236	10	30		ACEELO
CC#CC[C@H]([NH2+]CC)c1nnc[nH]1	83746824	572387273	/nfs/dbraw/zinc/38/72/73/572387273.db2.gz	BURDWGYTBOCVNB-QMMMGPOBSA-N	1	2	178.239	0.869	10	30		ACEELO
CNC(=O)C1CCC([NH3+])(C#N)CC1	258710235	573506432	/nfs/dbraw/zinc/50/64/32/573506432.db2.gz	KWZQVKPZAFPPTO-UHFFFAOYSA-N	1	2	181.239	0.144	10	30		ACEELO
C[C@H](C=NO)[N@H+](C)Cc1cnn(C)c1	714478562	572532796	/nfs/dbraw/zinc/53/27/96/572532796.db2.gz	DZMPIMYFZKSAMC-MRVPVSSYSA-N	1	2	196.254	0.700	10	30		ACEELO
C[C@H](C=NO)[N@@H+](C)Cc1cnn(C)c1	714478562	572532798	/nfs/dbraw/zinc/53/27/98/572532798.db2.gz	DZMPIMYFZKSAMC-MRVPVSSYSA-N	1	2	196.254	0.700	10	30		ACEELO
C[C@H](C=NO)[N@H+](C)Cc1cnccn1	714466017	572507278	/nfs/dbraw/zinc/50/72/78/572507278.db2.gz	HXZOOBZMQYDPLU-MRVPVSSYSA-N	1	2	194.238	0.757	10	30		ACEELO
C[C@H](C=NO)[N@@H+](C)Cc1cnccn1	714466017	572507281	/nfs/dbraw/zinc/50/72/81/572507281.db2.gz	HXZOOBZMQYDPLU-MRVPVSSYSA-N	1	2	194.238	0.757	10	30		ACEELO
Cc1cnn(C[C@@H]([NH3+])C#N)c1	45322151	572524414	/nfs/dbraw/zinc/52/44/14/572524414.db2.gz	XIDJRXNXUJDETR-ZETCQYMHSA-N	1	2	150.185	0.042	10	30		ACEELO
CC[N@H+](C)C[C@H](C#N)NC	45308986	572524532	/nfs/dbraw/zinc/52/45/32/572524532.db2.gz	QQDXIGCCOTWIJO-ZETCQYMHSA-N	1	2	141.218	0.050	10	30		ACEELO
CCNC(=O)C1CCC([NH3+])(C#N)CC1	258725454	573514014	/nfs/dbraw/zinc/51/40/14/573514014.db2.gz	MAYCPPIMKMHNGR-UHFFFAOYSA-N	1	2	195.266	0.534	10	30		ACEELO
N#CC1(C[NH2+]Cc2ccco2)COC1	258740557	573518688	/nfs/dbraw/zinc/51/86/88/573518688.db2.gz	WEOUDTTZBUHWTG-UHFFFAOYSA-N	1	2	192.218	0.909	10	30		ACEELO
CCn1c[nH+]c(C/C(N)=N/O)c1	107331187	573531518	/nfs/dbraw/zinc/53/15/18/573531518.db2.gz	ROHSSAJWQORTPT-UHFFFAOYSA-N	1	2	168.200	0.192	10	30		ACEELO
C[C@@H](CO)CSC[C@@H]([NH3+])C#N	85139861	572680673	/nfs/dbraw/zinc/68/06/73/572680673.db2.gz	PFUZPJRPVKVHHA-BQBZGAKWSA-N	1	2	174.269	0.199	10	30		ACEELO
C#CC[N@H+]1CCc2nnc(N)cc2C1	306574904	572684949	/nfs/dbraw/zinc/68/49/49/572684949.db2.gz	SAAZQHPBRPSKGW-UHFFFAOYSA-N	1	2	188.234	0.050	10	30		ACEELO
[NH3+][C@@H](C=O)c1ccc[nH]1	259494616	573535517	/nfs/dbraw/zinc/53/55/17/573535517.db2.gz	UASOJNYGTQGOST-YFKPBYRVSA-N	1	2	124.143	0.213	10	30		ACEELO
[NH3+][C@H](C=O)c1ccc[nH]1	259494615	573536324	/nfs/dbraw/zinc/53/63/24/573536324.db2.gz	UASOJNYGTQGOST-RXMQYKEDSA-N	1	2	124.143	0.213	10	30		ACEELO
N#CC12CC(C[NH2+]1)C2	259495276	573536471	/nfs/dbraw/zinc/53/64/71/573536471.db2.gz	TXYQOVFWQFXQQU-UHFFFAOYSA-N	1	2	108.144	0.262	10	30		ACEELO
C#CC[N@@H+](C)Cc1cnccn1	306702563	572754342	/nfs/dbraw/zinc/75/43/42/572754342.db2.gz	AFHUTZWAZZEAMK-UHFFFAOYSA-N	1	2	161.208	0.542	10	30		ACEELO
C#CC[N@H+](C)Cc1cnccn1	306702563	572754345	/nfs/dbraw/zinc/75/43/45/572754345.db2.gz	AFHUTZWAZZEAMK-UHFFFAOYSA-N	1	2	161.208	0.542	10	30		ACEELO
COC(=O)C[C@H]1[C@@H](C#N)CCC[N@@H+]1C	259502065	573549154	/nfs/dbraw/zinc/54/91/54/573549154.db2.gz	AUXCHDDKFISBPX-BDAKNGLRSA-N	1	2	196.250	0.783	10	30		ACEELO
COC(=O)C[C@H]1[C@@H](C#N)CCC[N@H+]1C	259502065	573549158	/nfs/dbraw/zinc/54/91/58/573549158.db2.gz	AUXCHDDKFISBPX-BDAKNGLRSA-N	1	2	196.250	0.783	10	30		ACEELO
N#CC(=O)[C@@H]1CCCC[NH2+]1	259504469	573557236	/nfs/dbraw/zinc/55/72/36/573557236.db2.gz	BDTACVQWYWZJLZ-LURJTMIESA-N	1	2	138.170	0.221	10	30		ACEELO
C#CCn1c(C)[nH+]c(C(=O)OC)c1N	234579427	572784621	/nfs/dbraw/zinc/78/46/21/572784621.db2.gz	MMYFRYNLZGTOCD-UHFFFAOYSA-N	1	2	193.206	0.194	10	30		ACEELO
CC[C@H](C#N)[N@H+](CC)C[C@@H](C)O	307945953	572817118	/nfs/dbraw/zinc/81/71/18/572817118.db2.gz	JBGCVIWEBHOEIZ-RKDXNWHRSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@H](C#N)[N@@H+](CC)C[C@@H](C)O	307945953	572817121	/nfs/dbraw/zinc/81/71/21/572817121.db2.gz	JBGCVIWEBHOEIZ-RKDXNWHRSA-N	1	2	170.256	0.991	10	30		ACEELO
C=C[C@]([NH3+])(Cc1[nH]c[nH+]c1C)C(=O)[O-]	238570310	572827941	/nfs/dbraw/zinc/82/79/41/572827941.db2.gz	HUGBPCDAQNKISI-VIFPVBQESA-N	1	2	195.222	0.229	10	30		ACEELO
C[C@@H](CC#N)[NH+]1CC(CCO)C1	307956299	572835862	/nfs/dbraw/zinc/83/58/62/572835862.db2.gz	RPKRUUUZJUDDAS-QMMMGPOBSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@H](C#N)[N@H+](C)CCCCC(N)=O	308170459	572889941	/nfs/dbraw/zinc/88/99/41/572889941.db2.gz	CHCQBYSHMITISD-MRVPVSSYSA-N	1	2	183.255	0.486	10	30		ACEELO
C[C@H](C#N)[N@@H+](C)CCCCC(N)=O	308170459	572889945	/nfs/dbraw/zinc/88/99/45/572889945.db2.gz	CHCQBYSHMITISD-MRVPVSSYSA-N	1	2	183.255	0.486	10	30		ACEELO
N#C[C@]([NH3+])(CSC1COC1)C1CC1	86195716	572889949	/nfs/dbraw/zinc/88/99/49/572889949.db2.gz	OVDNAQCDRCLYAI-VIFPVBQESA-N	1	2	198.291	0.749	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CCCCC(N)=O	308170463	572890025	/nfs/dbraw/zinc/89/00/25/572890025.db2.gz	CHCQBYSHMITISD-QMMMGPOBSA-N	1	2	183.255	0.486	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CCCCC(N)=O	308170463	572890027	/nfs/dbraw/zinc/89/00/27/572890027.db2.gz	CHCQBYSHMITISD-QMMMGPOBSA-N	1	2	183.255	0.486	10	30		ACEELO
C#C[C@H]([NH2+]CCC)c1cnn(C)n1	308170616	572890151	/nfs/dbraw/zinc/89/01/51/572890151.db2.gz	CKNXFEZMLRIDGZ-QMMMGPOBSA-N	1	2	178.239	0.489	10	30		ACEELO
CC1C[NH+](CCC#N)C1	86681344	573569621	/nfs/dbraw/zinc/56/96/21/573569621.db2.gz	CMNSSQUMNYKKQX-UHFFFAOYSA-N	1	2	124.187	0.852	10	30		ACEELO
C[C@H](C#N)[NH2+]CCCC(=O)NC1CC1	86276010	572903916	/nfs/dbraw/zinc/90/39/16/572903916.db2.gz	RJAZGLSMBJNSRV-MRVPVSSYSA-N	1	2	195.266	0.547	10	30		ACEELO
Cc1nn(C2C[NH+](C)C2)c(C)c1C#N	257832994	573576711	/nfs/dbraw/zinc/57/67/11/573576711.db2.gz	JWHYFBKURHHZSI-UHFFFAOYSA-N	1	2	190.250	0.858	10	30		ACEELO
COC[C@@H](C)C[N@H+](C)C[C@H](N)C#N	308402126	573585488	/nfs/dbraw/zinc/58/54/88/573585488.db2.gz	JFVCUHZFWHHGKK-DTWKUNHWSA-N	1	2	185.271	0.052	10	30		ACEELO
COC[C@@H](C)C[N@@H+](C)C[C@H](N)C#N	308402126	573585492	/nfs/dbraw/zinc/58/54/92/573585492.db2.gz	JFVCUHZFWHHGKK-DTWKUNHWSA-N	1	2	185.271	0.052	10	30		ACEELO
COc1c[nH]c([C@@H]([NH3+])CC#N)c1	238442586	573585583	/nfs/dbraw/zinc/58/55/83/573585583.db2.gz	QNTNRATWOFDOMQ-ZETCQYMHSA-N	1	2	165.196	0.937	10	30		ACEELO
COc1c[nH]cc1[C@@H]([NH3+])CC#N	238442971	573591424	/nfs/dbraw/zinc/59/14/24/573591424.db2.gz	LLCWFLLGDPNBMY-ZETCQYMHSA-N	1	2	165.196	0.937	10	30		ACEELO
C[C@]([NH3+])(C#N)CO[C@@H]1CCOC1	82455229	573051638	/nfs/dbraw/zinc/05/16/38/573051638.db2.gz	XLMHFLKVRMALFI-SFYZADRCSA-N	1	2	170.212	0.033	10	30		ACEELO
C#CC[N@H+](CC(=O)OC)[C@H](C)CC	308250983	573081206	/nfs/dbraw/zinc/08/12/06/573081206.db2.gz	AZBIDFALPMCNNT-SECBINFHSA-N	1	2	183.251	0.893	10	30		ACEELO
C#CC[N@@H+](CC(=O)OC)[C@H](C)CC	308250983	573081209	/nfs/dbraw/zinc/08/12/09/573081209.db2.gz	AZBIDFALPMCNNT-SECBINFHSA-N	1	2	183.251	0.893	10	30		ACEELO
C[C@@]1(/C=N/O)[NH2+]CCS1	104625262	573088025	/nfs/dbraw/zinc/08/80/25/573088025.db2.gz	KHHQHVUFFNIZPE-XHGAIERPSA-N	1	2	146.215	0.499	10	30		ACEELO
C[C@]1(CC#N)[NH2+]CCS1	104625168	573091229	/nfs/dbraw/zinc/09/12/29/573091229.db2.gz	ZNRSUCYZTRVULR-LURJTMIESA-N	1	2	142.227	0.953	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@@H+]1[C@@H](C)CC#N	88442186	573121494	/nfs/dbraw/zinc/12/14/94/573121494.db2.gz	ULULLALYJQIGCU-DTWKUNHWSA-N	1	2	195.266	0.499	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@H+]1[C@@H](C)CC#N	88442186	573121500	/nfs/dbraw/zinc/12/15/00/573121500.db2.gz	ULULLALYJQIGCU-DTWKUNHWSA-N	1	2	195.266	0.499	10	30		ACEELO
C=CC[NH+]1CCC([NH2+]C)(C(=O)[O-])CC1	259340756	573137622	/nfs/dbraw/zinc/13/76/22/573137622.db2.gz	NWYCTCJVCBWZBJ-UHFFFAOYSA-N	1	2	198.266	0.311	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cnccn1	104659939	573137765	/nfs/dbraw/zinc/13/77/65/573137765.db2.gz	IDIMEQFGHADGJX-ZCFIWIBFSA-N	1	2	148.169	0.390	10	30		ACEELO
N#CC[C@@H]([NH3+])c1ncccc1N	104670571	573161416	/nfs/dbraw/zinc/16/14/16/573161416.db2.gz	CRFLUMAWOQUKGB-SSDOTTSWSA-N	1	2	162.196	0.577	10	30		ACEELO
N#C[C@H]1[NH2+][C@H]2CC[C@@H]1C2	104715399	573212462	/nfs/dbraw/zinc/21/24/62/573212462.db2.gz	CBECPKLEGGTSOV-DSYKOEDSSA-N	1	2	122.171	0.650	10	30		ACEELO
CN/C(=[NH+]/C)c1ocnc1C	238320976	573223045	/nfs/dbraw/zinc/22/30/45/573223045.db2.gz	SFQMLWPSHPLLCI-UHFFFAOYSA-N	1	2	153.185	0.579	10	30		ACEELO
C=CCOC(=O)[C@@H](C)[NH2+]C	238322352	573223125	/nfs/dbraw/zinc/22/31/25/573223125.db2.gz	JRRXIIYISMZGHC-ZCFIWIBFSA-N	1	2	143.186	0.324	10	30		ACEELO
C[N@H+](CC(N)=NO)Cc1ccco1	308311487	573228758	/nfs/dbraw/zinc/22/87/58/573228758.db2.gz	RZFWSRIBWOZVMA-UHFFFAOYSA-N	1	2	183.211	0.458	10	30		ACEELO
C[N@@H+](CC(N)=NO)Cc1ccco1	308311487	573228762	/nfs/dbraw/zinc/22/87/62/573228762.db2.gz	RZFWSRIBWOZVMA-UHFFFAOYSA-N	1	2	183.211	0.458	10	30		ACEELO
C=CCCN(C)C(=O)C(F)(F)C[NH3+]	308323244	573236312	/nfs/dbraw/zinc/23/63/12/573236312.db2.gz	CTWWLHZTZHYZCD-UHFFFAOYSA-N	1	2	192.209	0.615	10	30		ACEELO
CNC=C(C[NH+]1CCOCC1)C(C)=O	238314879	573236372	/nfs/dbraw/zinc/23/63/72/573236372.db2.gz	ICHFQQYSRVNQLK-YFHOEESVSA-N	1	2	198.266	0.011	10	30		ACEELO
CC(C)C[N@@H+](CC(N)=O)C[C@@H](C)C#N	42696975	573236413	/nfs/dbraw/zinc/23/64/13/573236413.db2.gz	BPBGQODMBUMYLC-VIFPVBQESA-N	1	2	197.282	0.589	10	30		ACEELO
CC(C)C[N@H+](CC(N)=O)C[C@@H](C)C#N	42696975	573236420	/nfs/dbraw/zinc/23/64/20/573236420.db2.gz	BPBGQODMBUMYLC-VIFPVBQESA-N	1	2	197.282	0.589	10	30		ACEELO
Cc1onc2c1C[C@@H]1[C@H](C#N)[NH2+]C[C@H]21	259390553	573244054	/nfs/dbraw/zinc/24/40/54/573244054.db2.gz	AKVALZCHPMMDSQ-CIUDSAMLSA-N	1	2	189.218	0.734	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1nc2cccnc2[nH]1	259398803	573258562	/nfs/dbraw/zinc/25/85/62/573258562.db2.gz	BDSPKCDXNRMSSF-LURJTMIESA-N	1	2	187.206	0.351	10	30		ACEELO
N#C[C@H]([NH3+])Cc1nc2cccnc2[nH]1	259398804	573258203	/nfs/dbraw/zinc/25/82/03/573258203.db2.gz	BDSPKCDXNRMSSF-ZCFIWIBFSA-N	1	2	187.206	0.351	10	30		ACEELO
Cc1cc([C@@H]2CC[N@H+](C)[C@@H]2C=O)on1	238326742	573259207	/nfs/dbraw/zinc/25/92/07/573259207.db2.gz	HAIIEBJNEZBSBA-RKDXNWHRSA-N	1	2	194.234	0.970	10	30		ACEELO
Cc1cc([C@@H]2CC[N@@H+](C)[C@@H]2C=O)on1	238326742	573259202	/nfs/dbraw/zinc/25/92/02/573259202.db2.gz	HAIIEBJNEZBSBA-RKDXNWHRSA-N	1	2	194.234	0.970	10	30		ACEELO
CCN(CC)C1(C#N)C[NH2+]C1	86161387	573277992	/nfs/dbraw/zinc/27/79/92/573277992.db2.gz	CPNFCNZWCFWSHT-UHFFFAOYSA-N	1	2	153.229	0.194	10	30		ACEELO
CC(C)[N@H+]1CC[C@@H](C#CC=O)C1	258253167	573312842	/nfs/dbraw/zinc/31/28/42/573312842.db2.gz	QUZCNXHAPIYBQC-SNVBAGLBSA-N	1	2	165.236	0.919	10	30		ACEELO
C[C@H]1CCCC[C@H]1NC(N)=[NH+]N	82955440	573322525	/nfs/dbraw/zinc/32/25/25/573322525.db2.gz	YAZHKGSULYDQET-NKWVEPMBSA-N	1	2	170.260	0.343	10	30		ACEELO
CCCC[C@@H](C)NC(N)=[NH+]N	82955526	573322678	/nfs/dbraw/zinc/32/26/78/573322678.db2.gz	VRDFQHSUYFPQSR-ZCFIWIBFSA-N	1	2	158.249	0.343	10	30		ACEELO
CCCC[C@H](C)NC(N)=[NH+]N	82955527	573322842	/nfs/dbraw/zinc/32/28/42/573322842.db2.gz	VRDFQHSUYFPQSR-LURJTMIESA-N	1	2	158.249	0.343	10	30		ACEELO
C[C@H](NC(N)=[NH+]N)c1ccccc1	82955419	573323139	/nfs/dbraw/zinc/32/31/39/573323139.db2.gz	QTPUASLWLDFBPA-ZETCQYMHSA-N	1	2	178.239	0.526	10	30		ACEELO
C=CCCOCc1nc(C[NH2+]C)no1	308859213	573323200	/nfs/dbraw/zinc/32/32/00/573323200.db2.gz	XTIKWUONSBAKLV-UHFFFAOYSA-N	1	2	197.238	0.882	10	30		ACEELO
Cc1[nH+]cnc2[nH]c(C#N)c(N)c12	259422239	573337074	/nfs/dbraw/zinc/33/70/74/573337074.db2.gz	SPKKGTNZALWDBF-UHFFFAOYSA-N	1	2	173.179	0.720	10	30		ACEELO
CNC(=O)O/N=C1/C[NH+]2CCC1CC2	238355115	573336558	/nfs/dbraw/zinc/33/65/58/573336558.db2.gz	VKKZULQKQHBMFK-FLIBITNWSA-N	1	2	197.238	0.424	10	30		ACEELO
COc1nc([NH+]=CN(C)C)cc(=O)[nH]1	308365773	573368417	/nfs/dbraw/zinc/36/84/17/573368417.db2.gz	JTTAAUFGTDCHDR-UHFFFAOYSA-N	1	2	196.210	0.412	10	30		ACEELO
C[C@@H](C=O)[N@@H+]1CCO[C@H](C)C1	220071512	573369225	/nfs/dbraw/zinc/36/92/25/573369225.db2.gz	JAIFIQBBWPABLJ-JGVFFNPUSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@@H](C=O)[N@H+]1CCO[C@H](C)C1	220071512	573369230	/nfs/dbraw/zinc/36/92/30/573369230.db2.gz	JAIFIQBBWPABLJ-JGVFFNPUSA-N	1	2	157.213	0.295	10	30		ACEELO
C#CCONCc1[nH+]ccn1CCC	308563645	573369460	/nfs/dbraw/zinc/36/94/60/573369460.db2.gz	GRWCVJNPNMOAIE-UHFFFAOYSA-N	1	2	193.250	0.948	10	30		ACEELO
COCCC(N)=[NH+]O[C@@H]1CCOC1	308365545	573369702	/nfs/dbraw/zinc/36/97/02/573369702.db2.gz	NYHWBIYGNRXNGT-SSDOTTSWSA-N	1	2	188.227	0.101	10	30		ACEELO
C[C@H](C#N)OCC[NH+]1CCC(=O)CC1	308567622	573381323	/nfs/dbraw/zinc/38/13/23/573381323.db2.gz	ZFOWZWFRWAAACC-SECBINFHSA-N	1	2	196.250	0.580	10	30		ACEELO
CC[N@@H+](CCC#N)CCNC(C)=O	308377421	573381340	/nfs/dbraw/zinc/38/13/40/573381340.db2.gz	SWQXKOBXTPZMSC-UHFFFAOYSA-N	1	2	183.255	0.358	10	30		ACEELO
CC[N@H+](CCC#N)CCNC(C)=O	308377421	573381344	/nfs/dbraw/zinc/38/13/44/573381344.db2.gz	SWQXKOBXTPZMSC-UHFFFAOYSA-N	1	2	183.255	0.358	10	30		ACEELO
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COC(=O)C12CC([C@H]([NH3+])C#N)(C1)C2	238375282	573381939	/nfs/dbraw/zinc/38/19/39/573381939.db2.gz	RLTCARBVKBAGCC-KXNKJCORSA-N	1	2	180.207	0.181	10	30		ACEELO
C=CCN1CCC[C@]([NH3+])(C#N)C1	259434513	573383248	/nfs/dbraw/zinc/38/32/48/573383248.db2.gz	USIBNFFLJVBWER-VIFPVBQESA-N	1	2	165.240	0.489	10	30		ACEELO
C[C@H](O)[C@H](C)SC[C@@H]([NH3+])C#N	235583876	573390636	/nfs/dbraw/zinc/39/06/36/573390636.db2.gz	MAQXYSOEOZFATG-ACZMJKKPSA-N	1	2	174.269	0.340	10	30		ACEELO
[NH3+][C@@H](C=O)c1ccc2nc[nH]c2c1	259094323	573392345	/nfs/dbraw/zinc/39/23/45/573392345.db2.gz	APFDMKGQDGTZRC-ZETCQYMHSA-N	1	2	175.191	0.762	10	30		ACEELO
C=CC[C@@H]1[NH2+][C@H](C(=O)OC)CC[C@H]1O	308379336	573392835	/nfs/dbraw/zinc/39/28/35/573392835.db2.gz	VIINGMYBPNQUFI-XHNCKOQMSA-N	1	2	199.250	0.217	10	30		ACEELO
CC#Cc1nnc([C@H]([NH3+])COC)o1	238382643	573410234	/nfs/dbraw/zinc/41/02/34/573410234.db2.gz	DJDQFJGLFCDNIA-ZCFIWIBFSA-N	1	2	181.195	0.087	10	30		ACEELO
CC(C)[N@@H+](CC#N)CC[C@@H](C)O	133784433	573426382	/nfs/dbraw/zinc/42/63/82/573426382.db2.gz	IJAZLZFKAUEHKB-SECBINFHSA-N	1	2	170.256	0.991	10	30		ACEELO
CC(C)[N@H+](CC#N)CC[C@@H](C)O	133784433	573426388	/nfs/dbraw/zinc/42/63/88/573426388.db2.gz	IJAZLZFKAUEHKB-SECBINFHSA-N	1	2	170.256	0.991	10	30		ACEELO
N#C[C@@H]1C[N@H+](C2CC2)CC[C@@H]1O	107221940	573426743	/nfs/dbraw/zinc/42/67/43/573426743.db2.gz	GLYAFYLYTVWGIN-APPZFPTMSA-N	1	2	166.224	0.355	10	30		ACEELO
N#C[C@@H]1C[N@@H+](C2CC2)CC[C@@H]1O	107221940	573426748	/nfs/dbraw/zinc/42/67/48/573426748.db2.gz	GLYAFYLYTVWGIN-APPZFPTMSA-N	1	2	166.224	0.355	10	30		ACEELO
CCSCCN1CC[NH2+]C[C@H]1C#N	130037479	573429939	/nfs/dbraw/zinc/42/99/39/573429939.db2.gz	IYWMITGDTRFJHO-SECBINFHSA-N	1	2	199.323	0.537	10	30		ACEELO
Cc1cc(/C(N)=N/O)cc2[nH+]c[nH]c12	118846012	573430303	/nfs/dbraw/zinc/43/03/03/573430303.db2.gz	UNYGQWJJDJGJTP-UHFFFAOYSA-N	1	2	190.206	0.966	10	30		ACEELO
CSCCCN1CC[NH2+]C[C@@H]1C#N	130036335	573430335	/nfs/dbraw/zinc/43/03/35/573430335.db2.gz	NQRZCKQKPLDQBV-VIFPVBQESA-N	1	2	199.323	0.537	10	30		ACEELO
CC[C@H]1[NH2+]CCC2C(=O)ON=C21	107223346	573430434	/nfs/dbraw/zinc/43/04/34/573430434.db2.gz	URKCNHFBTDIVJM-NTSWFWBYSA-N	1	2	168.196	0.287	10	30		ACEELO
CC[C@H]1[NH2+]CC[C@@H]2C(=O)ON=C21	107223346	573430439	/nfs/dbraw/zinc/43/04/39/573430439.db2.gz	URKCNHFBTDIVJM-NTSWFWBYSA-N	1	2	168.196	0.287	10	30		ACEELO
CCOC(C[NH2+]CCC#N)OCC	308390859	573441823	/nfs/dbraw/zinc/44/18/23/573441823.db2.gz	ZJGYESFNKWGNTF-UHFFFAOYSA-N	1	2	186.255	0.889	10	30		ACEELO
CC(C)[C@H]1[NH2+]CCC2C(=O)ON=C21	107229303	573442119	/nfs/dbraw/zinc/44/21/19/573442119.db2.gz	UKKCQBQOLLVNNG-RNFRBKRXSA-N	1	2	182.223	0.533	10	30		ACEELO
CC(C)[C@H]1[NH2+]CC[C@H]2C(=O)ON=C21	107229303	573442125	/nfs/dbraw/zinc/44/21/25/573442125.db2.gz	UKKCQBQOLLVNNG-RNFRBKRXSA-N	1	2	182.223	0.533	10	30		ACEELO
C=CC[NH+]1CCC([NH3+])(C(=O)[O-])CC1	259455019	573458307	/nfs/dbraw/zinc/45/83/07/573458307.db2.gz	WLJQVJNUOCCLEE-UHFFFAOYSA-N	1	2	184.239	0.050	10	30		ACEELO
C[N@@H+]1CC[C@@H](C#N)[C@H](F)C1	107266966	573459787	/nfs/dbraw/zinc/45/97/87/573459787.db2.gz	MXHGPLFOYKALRE-NKWVEPMBSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@H+]1CC[C@@H](C#N)[C@H](F)C1	107266966	573459791	/nfs/dbraw/zinc/45/97/91/573459791.db2.gz	MXHGPLFOYKALRE-NKWVEPMBSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@@H+]1CC[C@H](C#N)[C@H](F)C1	107266962	573459879	/nfs/dbraw/zinc/45/98/79/573459879.db2.gz	MXHGPLFOYKALRE-RNFRBKRXSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@H+]1CC[C@H](C#N)[C@H](F)C1	107266962	573459884	/nfs/dbraw/zinc/45/98/84/573459884.db2.gz	MXHGPLFOYKALRE-RNFRBKRXSA-N	1	2	142.177	0.800	10	30		ACEELO
N#C[C@@]1(N)CC[N@H+](C[C@H]2CCCO2)C1	259468798	573481358	/nfs/dbraw/zinc/48/13/58/573481358.db2.gz	QNBHZMSHKMNGFK-ZJUUUORDSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@@]1(N)CC[N@@H+](C[C@H]2CCCO2)C1	259468798	573481367	/nfs/dbraw/zinc/48/13/67/573481367.db2.gz	QNBHZMSHKMNGFK-ZJUUUORDSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@@]1([NH3+])CCN(C[C@H]2CCCO2)C1	259468798	573481370	/nfs/dbraw/zinc/48/13/70/573481370.db2.gz	QNBHZMSHKMNGFK-ZJUUUORDSA-N	1	2	195.266	0.092	10	30		ACEELO
C[C@@H]1CCC[C@@]1(C#N)[NH2+]CCO	83393537	573480982	/nfs/dbraw/zinc/48/09/82/573480982.db2.gz	WLZLOBAWRQBXSO-BDAKNGLRSA-N	1	2	168.240	0.651	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H]2C[C@H]21	308400253	573505020	/nfs/dbraw/zinc/50/50/20/573505020.db2.gz	GPXZXFGPAMIKDH-DJLDLDEBSA-N	1	2	181.235	0.808	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+]1CC[C@H]2C[C@H]21	308400253	573505027	/nfs/dbraw/zinc/50/50/27/573505027.db2.gz	GPXZXFGPAMIKDH-DJLDLDEBSA-N	1	2	181.235	0.808	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)CCC1CC1	308396271	573505423	/nfs/dbraw/zinc/50/54/23/573505423.db2.gz	DRAZCLBYTKFIHY-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)CCC1CC1	308396271	573505426	/nfs/dbraw/zinc/50/54/26/573505426.db2.gz	DRAZCLBYTKFIHY-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H]2C[C@@H]21	308400254	573508229	/nfs/dbraw/zinc/50/82/29/573508229.db2.gz	GPXZXFGPAMIKDH-HLTSFMKQSA-N	1	2	181.235	0.808	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H]2C[C@@H]21	308400254	573508233	/nfs/dbraw/zinc/50/82/33/573508233.db2.gz	GPXZXFGPAMIKDH-HLTSFMKQSA-N	1	2	181.235	0.808	10	30		ACEELO
COc1cc[nH+]cc1CC=O	107325082	573508386	/nfs/dbraw/zinc/50/83/86/573508386.db2.gz	DJMCLFIQKXELMZ-UHFFFAOYSA-N	1	2	151.165	0.832	10	30		ACEELO
CN(C)C(=O)C1CCC([NH3+])(C#N)CC1	258725416	573514673	/nfs/dbraw/zinc/51/46/73/573514673.db2.gz	MAUTUOCWVMGWCU-UHFFFAOYSA-N	1	2	195.266	0.486	10	30		ACEELO
Cc1ncc2c(n1)[C@H](C#N)C[NH2+]C2	259487080	573522169	/nfs/dbraw/zinc/52/21/69/573522169.db2.gz	AXVZFXXEMDNYCI-SSDOTTSWSA-N	1	2	174.207	0.495	10	30		ACEELO
Cc1[nH+]c([C@@H](N)C#N)c2n1CCC2	259486722	573521912	/nfs/dbraw/zinc/52/19/12/573521912.db2.gz	AUJLHQBJHNLTSS-ZETCQYMHSA-N	1	2	176.223	0.661	10	30		ACEELO
C[N@H+](CCC#N)[C@@H]1CCC(=O)C1	86618060	573522547	/nfs/dbraw/zinc/52/25/47/573522547.db2.gz	SBVJAWJBMMFICO-MRVPVSSYSA-N	1	2	166.224	0.953	10	30		ACEELO
C[N@@H+](CCC#N)[C@@H]1CCC(=O)C1	86618060	573522553	/nfs/dbraw/zinc/52/25/53/573522553.db2.gz	SBVJAWJBMMFICO-MRVPVSSYSA-N	1	2	166.224	0.953	10	30		ACEELO
Cc1[nH+]c([C@H](N)C#N)c2n1CCC2	259486718	573522609	/nfs/dbraw/zinc/52/26/09/573522609.db2.gz	AUJLHQBJHNLTSS-SSDOTTSWSA-N	1	2	176.223	0.661	10	30		ACEELO
Cc1ncc2c(n1)[C@@H](C#N)C[NH2+]C2	259487084	573524084	/nfs/dbraw/zinc/52/40/84/573524084.db2.gz	AXVZFXXEMDNYCI-ZETCQYMHSA-N	1	2	174.207	0.495	10	30		ACEELO
N/C(CC[C@@H]1CCCO1)=[NH+]\O	83526934	573541919	/nfs/dbraw/zinc/54/19/19/573541919.db2.gz	FGLKHIJBAMVSER-LURJTMIESA-N	1	2	158.201	0.692	10	30		ACEELO
N#C[C@H]1CN(c2cc[nH+]cc2)CCO1	86655634	573542634	/nfs/dbraw/zinc/54/26/34/573542634.db2.gz	FBHGDCCAYILLNW-JTQLQIEISA-N	1	2	189.218	0.810	10	30		ACEELO
CCOC(=O)CCCC[C@@H]([NH3+])C#N	238261994	573544218	/nfs/dbraw/zinc/54/42/18/573544218.db2.gz	XCGQDGPMWKNBJX-MRVPVSSYSA-N	1	2	184.239	0.961	10	30		ACEELO
N#CC(=O)[C@H]1CCCC[NH2+]1	259504471	573556447	/nfs/dbraw/zinc/55/64/47/573556447.db2.gz	BDTACVQWYWZJLZ-ZCFIWIBFSA-N	1	2	138.170	0.221	10	30		ACEELO
OCC[C@H](O)C/[NH+]=C\c1ccccc1	308623882	573567216	/nfs/dbraw/zinc/56/72/16/573567216.db2.gz	ITONWKNQCCJFAJ-LCFDYFRESA-N	1	2	193.246	0.849	10	30		ACEELO
C=C[C@H]1CCC[NH2+][C@@H]1C(=O)OC	211924902	573575210	/nfs/dbraw/zinc/57/52/10/573575210.db2.gz	JWSAANMYPJDQJR-YUMQZZPRSA-N	1	2	169.224	0.714	10	30		ACEELO
N#CCCn1c[nH+]c(CCO)c1	238684290	573589408	/nfs/dbraw/zinc/58/94/08/573589408.db2.gz	AMURTAYNCZFBHU-UHFFFAOYSA-N	1	2	165.196	0.332	10	30		ACEELO
Cc1nc(C[C@H]([NH3+])C#N)co1	259616172	573599458	/nfs/dbraw/zinc/59/94/58/573599458.db2.gz	FKXWAMMTIQZDGQ-LURJTMIESA-N	1	2	151.169	0.376	10	30		ACEELO
C=CCNC(=O)C[NH2+][C@@H](C)[C@@H](C)C#N	308641982	573613635	/nfs/dbraw/zinc/61/36/35/573613635.db2.gz	FFDOBTRPKYGVMR-IUCAKERBSA-N	1	2	195.266	0.426	10	30		ACEELO
C=CCNC(=O)C[NH2+][C@@H](C)[C@H](C)C#N	308641980	573614377	/nfs/dbraw/zinc/61/43/77/573614377.db2.gz	FFDOBTRPKYGVMR-BDAKNGLRSA-N	1	2	195.266	0.426	10	30		ACEELO
C#CCC(=O)NCc1[nH]cc[nH+]1	236406491	573616034	/nfs/dbraw/zinc/61/60/34/573616034.db2.gz	QBIICNYHCWZVQS-UHFFFAOYSA-N	1	2	163.180	0.049	10	30		ACEELO
CC[C@H](CC#N)[N@@H+]1CCCNC(=O)C1	83747768	573616852	/nfs/dbraw/zinc/61/68/52/573616852.db2.gz	CFMBXQSLTNNIBI-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
CC[C@H](CC#N)[N@H+]1CCCNC(=O)C1	83747768	573616860	/nfs/dbraw/zinc/61/68/60/573616860.db2.gz	CFMBXQSLTNNIBI-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
N#C[C@H]([NH3+])Cc1ccns1	259615878	573621677	/nfs/dbraw/zinc/62/16/77/573621677.db2.gz	FHOZGWQXPZRHPL-RXMQYKEDSA-N	1	2	153.210	0.536	10	30		ACEELO
C=C[C@H](NC1C[NH+](CC)C1)C(=O)OC	393586128	573632113	/nfs/dbraw/zinc/63/21/13/573632113.db2.gz	AEEIEIDOUZGISA-VIFPVBQESA-N	1	2	198.266	0.008	10	30		ACEELO
N#C[C@H]([NH3+])[C@H](O)Cc1ccco1	259535960	573634611	/nfs/dbraw/zinc/63/46/11/573634611.db2.gz	FTVFGULRFZNXPC-JGVFFNPUSA-N	1	2	166.180	0.034	10	30		ACEELO
N#C[C@H]([NH3+])[C@@H](O)Cc1ccco1	259535964	573634908	/nfs/dbraw/zinc/63/49/08/573634908.db2.gz	FTVFGULRFZNXPC-YUMQZZPRSA-N	1	2	166.180	0.034	10	30		ACEELO
NC(=[NH2+])NC(=O)c1cccc(F)c1	96746287	573637950	/nfs/dbraw/zinc/63/79/50/573637950.db2.gz	IBIFYMYEUHZWSD-UHFFFAOYSA-N	1	2	181.170	0.239	10	30		ACEELO
CN(CCC#N)c1ccc(N)c(N)[nH+]1	86829585	573637328	/nfs/dbraw/zinc/63/73/28/573637328.db2.gz	UDBOGMPYTSJLSD-UHFFFAOYSA-N	1	2	191.238	0.596	10	30		ACEELO
NC(=[NH2+])NC(=O)C1CCCCC1	96746281	573637968	/nfs/dbraw/zinc/63/79/68/573637968.db2.gz	OSCDPQPGBSWNEL-UHFFFAOYSA-N	1	2	169.228	0.367	10	30		ACEELO
Cc1nc(CC[NH2+][C@@H](C)CC#N)n[nH]1	308652713	573640178	/nfs/dbraw/zinc/64/01/78/573640178.db2.gz	LVWQBSRJJJJBNM-ZETCQYMHSA-N	1	2	193.254	0.547	10	30		ACEELO
Cc1nnc(CC[NH2+][C@@H](C)CC#N)[nH]1	308652713	573640183	/nfs/dbraw/zinc/64/01/83/573640183.db2.gz	LVWQBSRJJJJBNM-ZETCQYMHSA-N	1	2	193.254	0.547	10	30		ACEELO
NC(=[NH2+])NC(=O)CC1CCCCC1	96746367	573640728	/nfs/dbraw/zinc/64/07/28/573640728.db2.gz	WJOOFNYJBDOSNE-UHFFFAOYSA-N	1	2	183.255	0.757	10	30		ACEELO
COc1ccc[nH+]c1NCC#CCO	717518224	573647936	/nfs/dbraw/zinc/64/79/36/573647936.db2.gz	RTUHWBRJGACWML-UHFFFAOYSA-N	1	2	192.218	0.498	10	30		ACEELO
C[NH+](C)[C@@H](C=O)c1ccccn1	259543664	573651517	/nfs/dbraw/zinc/65/15/17/573651517.db2.gz	NZFPONTXCVNJKS-VIFPVBQESA-N	1	2	164.208	0.883	10	30		ACEELO
C[C@H](S)c1nnc([C@@H]([NH3+])CO)o1	238471006	573654989	/nfs/dbraw/zinc/65/49/89/573654989.db2.gz	GVDXXODEXBYQIU-IMJSIDKUSA-N	1	2	189.240	0.053	10	30		ACEELO
C[C@]1([NH3+])NC(c2ccccc2)=CC1=O	238458864	573655156	/nfs/dbraw/zinc/65/51/56/573655156.db2.gz	UGULYGVUYAMFEJ-NSHDSACASA-N	1	2	188.230	0.875	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1cn2ccsc2n1	259542521	573655366	/nfs/dbraw/zinc/65/53/66/573655366.db2.gz	CSLCZXZRKGTJLD-LURJTMIESA-N	1	2	192.247	0.789	10	30		ACEELO
C[NH+](C)[C@H](C=O)c1ccccn1	259543662	573655388	/nfs/dbraw/zinc/65/53/88/573655388.db2.gz	NZFPONTXCVNJKS-SECBINFHSA-N	1	2	164.208	0.883	10	30		ACEELO
O=CCc1[nH+]cc2c(O)cccn12	258506758	573657458	/nfs/dbraw/zinc/65/74/58/573657458.db2.gz	KLIKBWRVZYTDNZ-UHFFFAOYSA-N	1	2	176.175	0.781	10	30		ACEELO
N#CCC[NH2+]C[C@H](O)c1ccco1	393546472	573657661	/nfs/dbraw/zinc/65/76/61/573657661.db2.gz	HPZBTNVYQRBREM-QMMMGPOBSA-N	1	2	180.207	0.816	10	30		ACEELO
Cc1[nH+]c2c(n1C)[C@H](C#N)N(C)C2	259544335	573658369	/nfs/dbraw/zinc/65/83/69/573658369.db2.gz	AZBQIKODDSAULI-QMMMGPOBSA-N	1	2	176.223	0.739	10	30		ACEELO
O=C[C@H]1[NH2+]CCc2cc(F)c(O)cc21	75643432	573658563	/nfs/dbraw/zinc/65/85/63/573658563.db2.gz	BBHWZUZVQMGTJW-SECBINFHSA-N	1	2	195.193	0.917	10	30		ACEELO
N#CCc1c[nH+]cn1-c1cnco1	259544618	573658678	/nfs/dbraw/zinc/65/86/78/573658678.db2.gz	BBEXOUAJPVXFKZ-UHFFFAOYSA-N	1	2	174.163	0.926	10	30		ACEELO
N#CCC[NH2+]C[C@@H](O)c1ccco1	393546471	573658828	/nfs/dbraw/zinc/65/88/28/573658828.db2.gz	HPZBTNVYQRBREM-MRVPVSSYSA-N	1	2	180.207	0.816	10	30		ACEELO
O=C[C@@H]1[NH2+]CCc2ccc(O)c(F)c21	75643427	573662643	/nfs/dbraw/zinc/66/26/43/573662643.db2.gz	ODTCECDNWLGTDE-ZETCQYMHSA-N	1	2	195.193	0.917	10	30		ACEELO
N#C[C@H]([NH3+])CCOCC(F)F	130803734	573675807	/nfs/dbraw/zinc/67/58/07/573675807.db2.gz	GOMXYYMHNLFHGU-RXMQYKEDSA-N	1	2	164.155	0.509	10	30		ACEELO
C[NH2+][C@H](C#N)C1CSC1	259548766	573676096	/nfs/dbraw/zinc/67/60/96/573676096.db2.gz	HAJVPPBWRCTMML-ZCFIWIBFSA-N	1	2	142.227	0.461	10	30		ACEELO
COc1ccc([C@@H]([NH3+])C=O)c(OC)c1	259556530	573687350	/nfs/dbraw/zinc/68/73/50/573687350.db2.gz	XUQAPILGUQCTDP-VIFPVBQESA-N	1	2	195.218	0.903	10	30		ACEELO
COc1ccc([C@H]([NH3+])C=O)c(OC)c1	259556527	573687626	/nfs/dbraw/zinc/68/76/26/573687626.db2.gz	XUQAPILGUQCTDP-SECBINFHSA-N	1	2	195.218	0.903	10	30		ACEELO
O=C[C@@H]1[NH2+]CCc2c(F)cc(O)cc21	75740970	573690521	/nfs/dbraw/zinc/69/05/21/573690521.db2.gz	AMPWWWHITFBVCQ-JTQLQIEISA-N	1	2	195.193	0.917	10	30		ACEELO
CC[C@@H]([NH2+]Cc1ccoc1)/C(N)=N/O	130751090	573691840	/nfs/dbraw/zinc/69/18/40/573691840.db2.gz	VARQIFTUWANGSY-MRVPVSSYSA-N	1	2	197.238	0.894	10	30		ACEELO
Cc1[nH+]c([C@H](N)C#N)c(C)n1C	259558538	573692457	/nfs/dbraw/zinc/69/24/57/573692457.db2.gz	CHHFLIIHHUOHLF-SSDOTTSWSA-N	1	2	164.212	0.560	10	30		ACEELO
C[NH+]1CCN(C2(C=O)CCCC2)CC1	258085079	573692323	/nfs/dbraw/zinc/69/23/23/573692323.db2.gz	MQQADOCNMBVIDB-UHFFFAOYSA-N	1	2	196.294	0.746	10	30		ACEELO
CC(C)[C@H](C#N)[N@@H+]1CCC[C@H]1CO	259558608	573693263	/nfs/dbraw/zinc/69/32/63/573693263.db2.gz	UYJVGPYCCWYPJG-UWVGGRQHSA-N	1	2	182.267	0.991	10	30		ACEELO
CC(C)[C@H](C#N)[N@H+]1CCC[C@H]1CO	259558608	573693271	/nfs/dbraw/zinc/69/32/71/573693271.db2.gz	UYJVGPYCCWYPJG-UWVGGRQHSA-N	1	2	182.267	0.991	10	30		ACEELO
Cc1nsc(C[C@@H]([NH3+])C#N)n1	259556755	573694539	/nfs/dbraw/zinc/69/45/39/573694539.db2.gz	CCBJEPCKNYETOI-RXMQYKEDSA-N	1	2	168.225	0.240	10	30		ACEELO
C[C@@H]([NH2+]Cc1ccoc1)/C(N)=N/O	130749726	573694761	/nfs/dbraw/zinc/69/47/61/573694761.db2.gz	WSSOODNVIPKQCB-ZCFIWIBFSA-N	1	2	183.211	0.504	10	30		ACEELO
N#C[C@@H]([NH3+])c1cc[nH]c1	259160861	573694807	/nfs/dbraw/zinc/69/48/07/573694807.db2.gz	VMMLCOHQIDZAJG-ZCFIWIBFSA-N	1	2	121.143	0.538	10	30		ACEELO
CC(C)[C@H](C#N)[N@@H+]1CCC[C@@H]1CO	259558610	573694900	/nfs/dbraw/zinc/69/49/00/573694900.db2.gz	UYJVGPYCCWYPJG-ZJUUUORDSA-N	1	2	182.267	0.991	10	30		ACEELO
CC(C)[C@H](C#N)[N@H+]1CCC[C@@H]1CO	259558610	573694905	/nfs/dbraw/zinc/69/49/05/573694905.db2.gz	UYJVGPYCCWYPJG-ZJUUUORDSA-N	1	2	182.267	0.991	10	30		ACEELO
N/C(C[NH2+]Cc1ccoc1)=N/O	130750209	573694964	/nfs/dbraw/zinc/69/49/64/573694964.db2.gz	DPTIRILEYFGYMB-UHFFFAOYSA-N	1	2	169.184	0.116	10	30		ACEELO
O=C[C@H]1[NH2+]CCc2c1ccc(F)c2O	75794886	573696838	/nfs/dbraw/zinc/69/68/38/573696838.db2.gz	ALXYLEDJFKHAIM-SECBINFHSA-N	1	2	195.193	0.917	10	30		ACEELO
CC(C)[C@@H](C#N)[N@@H+]1CCC[C@H]1CO	259558609	573696097	/nfs/dbraw/zinc/69/60/97/573696097.db2.gz	UYJVGPYCCWYPJG-VHSXEESVSA-N	1	2	182.267	0.991	10	30		ACEELO
CC(C)[C@@H](C#N)[N@H+]1CCC[C@H]1CO	259558609	573696102	/nfs/dbraw/zinc/69/61/02/573696102.db2.gz	UYJVGPYCCWYPJG-VHSXEESVSA-N	1	2	182.267	0.991	10	30		ACEELO
O=C[C@H]1[NH2+]CCc2c1ccc(O)c2O	75793576	573696296	/nfs/dbraw/zinc/69/62/96/573696296.db2.gz	UHKUTFCRZVYDKV-MRVPVSSYSA-N	1	2	193.202	0.484	10	30		ACEELO
O=C[C@@H]1[NH2+]CCc2c1ccc(O)c2O	75793574	573696311	/nfs/dbraw/zinc/69/63/11/573696311.db2.gz	UHKUTFCRZVYDKV-QMMMGPOBSA-N	1	2	193.202	0.484	10	30		ACEELO
O=C[C@@H]1[NH2+]CCc2c1ccc(F)c2O	75794884	573696423	/nfs/dbraw/zinc/69/64/23/573696423.db2.gz	ALXYLEDJFKHAIM-VIFPVBQESA-N	1	2	195.193	0.917	10	30		ACEELO
C[C@H]1C[C@@]([NH3+])(C#N)CS1	86937021	573703095	/nfs/dbraw/zinc/70/30/95/573703095.db2.gz	DGZBUOVBANFNME-NTSWFWBYSA-N	1	2	142.227	0.733	10	30		ACEELO
C=CCCn1c[nH+]c(CO)c1	236516363	573702452	/nfs/dbraw/zinc/70/24/52/573702452.db2.gz	PHZFEKZEWRHSKW-UHFFFAOYSA-N	1	2	152.197	0.952	10	30		ACEELO
CCc1cnc(C[NH2+]CC#CCO)o1	717542596	573703681	/nfs/dbraw/zinc/70/36/81/573703681.db2.gz	ALFKIQXWAHBGFF-UHFFFAOYSA-N	1	2	194.234	0.322	10	30		ACEELO
C[C@]([NH3+])(C#N)[C@@H](O)c1ccccc1	238483509	573704221	/nfs/dbraw/zinc/70/42/21/573704221.db2.gz	PYCAFNDDFKXSIU-UWVGGRQHSA-N	1	2	176.219	0.961	10	30		ACEELO
c1ccc(NC[C@H]2CO2)[nH+]c1	238017749	573706282	/nfs/dbraw/zinc/70/62/82/573706282.db2.gz	PLCHTPVEFSQGDT-ZETCQYMHSA-N	1	2	150.181	0.892	10	30		ACEELO
C[C@@H]1C[C@]([NH3+])(C#N)CS1	86937018	573706311	/nfs/dbraw/zinc/70/63/11/573706311.db2.gz	DGZBUOVBANFNME-RITPCOANSA-N	1	2	142.227	0.733	10	30		ACEELO
N#C[C@@]([NH3+])(COCC(F)F)C1CC1	130785942	573710899	/nfs/dbraw/zinc/71/08/99/573710899.db2.gz	LNVBFPIWUDFHHE-MRVPVSSYSA-N	1	2	190.193	0.899	10	30		ACEELO
C[C@@H](C=O)Cn1cc[nH+]c1	108280806	573713725	/nfs/dbraw/zinc/71/37/25/573713725.db2.gz	IIPWGIPQHAFGSG-SSDOTTSWSA-N	1	2	138.170	0.718	10	30		ACEELO
C=CCNc1cc(NCCO)[nH+]cn1	258889879	573718839	/nfs/dbraw/zinc/71/88/39/573718839.db2.gz	FLDLAPDROUYSNC-UHFFFAOYSA-N	1	2	194.238	0.479	10	30		ACEELO
C=CCNc1cc(NCCO)nc[nH+]1	258889879	573718844	/nfs/dbraw/zinc/71/88/44/573718844.db2.gz	FLDLAPDROUYSNC-UHFFFAOYSA-N	1	2	194.238	0.479	10	30		ACEELO
N#Cc1cc(N)cn2cc[nH+]c12	259562977	573721238	/nfs/dbraw/zinc/72/12/38/573721238.db2.gz	ILPKZVSDIYJFIE-UHFFFAOYSA-N	1	2	158.164	0.788	10	30		ACEELO
N#CCC[NH2+]CC(=O)NCC1CC1	308425742	573724979	/nfs/dbraw/zinc/72/49/79/573724979.db2.gz	WOBJZAUIYSKYPU-UHFFFAOYSA-N	1	2	181.239	0.016	10	30		ACEELO
CCc1ccsc1C(N)=[NH+]N	87017583	573742958	/nfs/dbraw/zinc/74/29/58/573742958.db2.gz	QYPRNKWDQTZYRH-UHFFFAOYSA-N	1	2	169.253	0.890	10	30		ACEELO
COCCCCN1CC[NH2+]C[C@@H]1C#N	131065787	573750377	/nfs/dbraw/zinc/75/03/77/573750377.db2.gz	QQAUIBBFSYYHFX-JTQLQIEISA-N	1	2	197.282	0.210	10	30		ACEELO
C#CC[C@@H](C)NC(=O)Cn1cc[nH+]c1	308703496	573750578	/nfs/dbraw/zinc/75/05/78/573750578.db2.gz	VWPSZDNOIORYRV-SECBINFHSA-N	1	2	191.234	0.411	10	30		ACEELO
C=CC[NH2+][C@@H]1CCOC1=O	143426163	573750700	/nfs/dbraw/zinc/75/07/00/573750700.db2.gz	PHMVWFCNHFKWFJ-ZCFIWIBFSA-N	1	2	141.170	0.078	10	30		ACEELO
COC(=O)C(C)(C)[C@H]([NH3+])C#N	143443276	573753666	/nfs/dbraw/zinc/75/36/66/573753666.db2.gz	NZPCOKZCZCBZCV-RXMQYKEDSA-N	1	2	156.185	0.036	10	30		ACEELO
C=CC[NH2+][C@H]1CCOC1=O	143426359	573759954	/nfs/dbraw/zinc/75/99/54/573759954.db2.gz	PHMVWFCNHFKWFJ-LURJTMIESA-N	1	2	141.170	0.078	10	30		ACEELO
COC1CCC(OC[C@@H]([NH3+])C#N)CC1	686250620	573774799	/nfs/dbraw/zinc/77/47/99/573774799.db2.gz	HRDYEJFVBKEURJ-IDKOKCKLSA-N	1	2	198.266	0.811	10	30		ACEELO
C[C@H](C#N)[C@@H]1[NH2+]CCc2nnccc21	259620092	573783106	/nfs/dbraw/zinc/78/31/06/573783106.db2.gz	GUIPDUIISHVDCJ-XCBNKYQSSA-N	1	2	188.234	0.823	10	30		ACEELO
CC#CCO[NH+]=C(N)[C@@H](C)OCC	308441476	573793456	/nfs/dbraw/zinc/79/34/56/573793456.db2.gz	ZACPDCBZECMTQQ-MRVPVSSYSA-N	1	2	184.239	0.724	10	30		ACEELO
CCCCNC(=O)[C@H](C)[NH2+]CCC#N	308731942	573799675	/nfs/dbraw/zinc/79/96/75/573799675.db2.gz	JXHHTEGVJCTPCG-VIFPVBQESA-N	1	2	197.282	0.794	10	30		ACEELO
CC(C)=C1C(=O)S[C@H]2[C@H]([NH3+])C(=O)N12	238124839	573799828	/nfs/dbraw/zinc/79/98/28/573799828.db2.gz	PSFVIJUUOFSSCE-FBCQKBJTSA-N	1	2	198.247	0.049	10	30		ACEELO
CC(C)=C1C(=O)S[C@@H]2[C@H]([NH3+])C(=O)N12	238124978	573799953	/nfs/dbraw/zinc/79/99/53/573799953.db2.gz	PSFVIJUUOFSSCE-CLZZGJSISA-N	1	2	198.247	0.049	10	30		ACEELO
CC(CO)(CO)C[C@]1(C#N)CCC[NH2+]1	308745291	573801028	/nfs/dbraw/zinc/80/10/28/573801028.db2.gz	QYOMTPASELADEQ-JTQLQIEISA-N	1	2	198.266	0.013	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@@H]1CCC[C@@H]1O	84237539	573802431	/nfs/dbraw/zinc/80/24/31/573802431.db2.gz	DZCMZAXPGZPQPQ-VGMNWLOBSA-N	1	2	168.240	0.649	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@H]1CCC[C@@H]1O	84237546	573803507	/nfs/dbraw/zinc/80/35/07/573803507.db2.gz	DZCMZAXPGZPQPQ-HLTSFMKQSA-N	1	2	168.240	0.649	10	30		ACEELO
CCC(CC)N1CC[NH2+]C[C@H]1C#N	87158290	573805830	/nfs/dbraw/zinc/80/58/30/573805830.db2.gz	VHFUGQBFWDZFGU-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
C[NH+]1CC(Nc2ncccc2C#N)C1	306931208	573821148	/nfs/dbraw/zinc/82/11/48/573821148.db2.gz	DJWYLWWKXWUDIV-UHFFFAOYSA-N	1	2	188.234	0.679	10	30		ACEELO
CC(=O)O/N=C/c1[nH+]c[nH]c1C	238129936	573822854	/nfs/dbraw/zinc/82/28/54/573822854.db2.gz	JBSWYXMBWNZGBA-XCVCLJGOSA-N	1	2	167.168	0.615	10	30		ACEELO
C[C@H](C#N)[NH2+]CC1(C)COC1	87197539	573822897	/nfs/dbraw/zinc/82/28/97/573822897.db2.gz	KRMRHCIWTNLTNJ-SSDOTTSWSA-N	1	2	154.213	0.525	10	30		ACEELO
CC(C)C[C@H]1CO[C@H](C#N)C[NH2+]1	87204573	573826029	/nfs/dbraw/zinc/82/60/29/573826029.db2.gz	AQIUKTUJWMZNRH-DTWKUNHWSA-N	1	2	168.240	0.913	10	30		ACEELO
C[C@H](C#N)N[C@H](C)Cn1cc[nH+]c1	43515464	573825345	/nfs/dbraw/zinc/82/53/45/573825345.db2.gz	WTOWOPNGOSRYJJ-RKDXNWHRSA-N	1	2	178.239	0.773	10	30		ACEELO
CC(C)C[C@H]1CO[C@@H](C#N)C[NH2+]1	87204586	573825884	/nfs/dbraw/zinc/82/58/84/573825884.db2.gz	AQIUKTUJWMZNRH-IUCAKERBSA-N	1	2	168.240	0.913	10	30		ACEELO
CC[C@@H]1CO[C@@H](C#N)C[NH2+]1	87204508	573825938	/nfs/dbraw/zinc/82/59/38/573825938.db2.gz	PCGDCVVSNDRPLO-RQJHMYQMSA-N	1	2	140.186	0.277	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](CCOC)C(C)C	131413977	573827570	/nfs/dbraw/zinc/82/75/70/573827570.db2.gz	WPVRFKYNSZQOBQ-SNVBAGLBSA-N	1	2	199.298	0.455	10	30		ACEELO
CC[C@@]1(C)CO[C@H](C#N)C[NH2+]1	87204728	573827652	/nfs/dbraw/zinc/82/76/52/573827652.db2.gz	MPSPYPKQGQGPBE-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
N#C[C@@H]1C[NH2+]C[C@@H](C2CC2)O1	87204709	573827136	/nfs/dbraw/zinc/82/71/36/573827136.db2.gz	FFKZCWDTEYZEOI-SFYZADRCSA-N	1	2	152.197	0.277	10	30		ACEELO
CC[C@]1(C)CO[C@H](C#N)C[NH2+]1	87204725	573827376	/nfs/dbraw/zinc/82/73/76/573827376.db2.gz	MPSPYPKQGQGPBE-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
N#C[C@@H]1C[NH2+]CC2(CCCC2)O1	87204819	573827461	/nfs/dbraw/zinc/82/74/61/573827461.db2.gz	MSBNPSKDYNSRNL-MRVPVSSYSA-N	1	2	166.224	0.811	10	30		ACEELO
COCC[N@H+](C[C@H](N)C#N)C(C)C	131409309	573827537	/nfs/dbraw/zinc/82/75/37/573827537.db2.gz	UEGGXUUMNPQYAC-SECBINFHSA-N	1	2	185.271	0.194	10	30		ACEELO
COCC[N@@H+](C[C@H](N)C#N)C(C)C	131409309	573827545	/nfs/dbraw/zinc/82/75/45/573827545.db2.gz	UEGGXUUMNPQYAC-SECBINFHSA-N	1	2	185.271	0.194	10	30		ACEELO
CN[C@H](C#N)C[N@H+](CCOC)C(C)C	131413977	573827567	/nfs/dbraw/zinc/82/75/67/573827567.db2.gz	WPVRFKYNSZQOBQ-SNVBAGLBSA-N	1	2	199.298	0.455	10	30		ACEELO
CC[C@]1(C)C[NH2+]C[C@@H](C#N)O1	87204784	573829511	/nfs/dbraw/zinc/82/95/11/573829511.db2.gz	NXFOFQSQVWEFJY-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
CC(C)C[C@@H]1CO[C@H](C#N)C[NH2+]1	87204572	573829594	/nfs/dbraw/zinc/82/95/94/573829594.db2.gz	AQIUKTUJWMZNRH-RKDXNWHRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC[C@]1(C)C[NH2+]C[C@H](C#N)O1	87204778	573829754	/nfs/dbraw/zinc/82/97/54/573829754.db2.gz	NXFOFQSQVWEFJY-JGVFFNPUSA-N	1	2	154.213	0.667	10	30		ACEELO
N#C[C@@H]1C[NH2+]C2(CCCC2)CO1	87204602	573829810	/nfs/dbraw/zinc/82/98/10/573829810.db2.gz	UEJURKCRLBSXMT-MRVPVSSYSA-N	1	2	166.224	0.811	10	30		ACEELO
CC[C@@]1(C)C[NH2+]C[C@@H](C#N)O1	87204787	573829964	/nfs/dbraw/zinc/82/99/64/573829964.db2.gz	NXFOFQSQVWEFJY-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
N#C[C@H]1C[NH2+]C[C@@H](C2CC2)O1	87204702	573830201	/nfs/dbraw/zinc/83/02/01/573830201.db2.gz	FFKZCWDTEYZEOI-YUMQZZPRSA-N	1	2	152.197	0.277	10	30		ACEELO
Cc1cc(C(=O)C[NH3+])cc(C#N)c1O	258153027	573834918	/nfs/dbraw/zinc/83/49/18/573834918.db2.gz	UIMZTYANELGKQF-UHFFFAOYSA-N	1	2	190.202	0.714	10	30		ACEELO
C#CC[NH2+][C@H](C)c1nc(COC)no1	308757314	573834931	/nfs/dbraw/zinc/83/49/31/573834931.db2.gz	WUUXHZXUKLKICP-SSDOTTSWSA-N	1	2	195.222	0.500	10	30		ACEELO
CC[C@@H](C#N)[N@H+](CCO)C(C)C	43556726	573845867	/nfs/dbraw/zinc/84/58/67/573845867.db2.gz	LCLPBHHNQRJDBN-VIFPVBQESA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](CCO)C(C)C	43556726	573845870	/nfs/dbraw/zinc/84/58/70/573845870.db2.gz	LCLPBHHNQRJDBN-VIFPVBQESA-N	1	2	170.256	0.991	10	30		ACEELO
CCC[N@H+](CCO)[C@@H](C#N)CC	43556528	573849702	/nfs/dbraw/zinc/84/97/02/573849702.db2.gz	FIEHWNSRIXSIME-SECBINFHSA-N	1	2	170.256	0.993	10	30		ACEELO
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C#CC[N@@H+](C)Cc1c(C)cnn1C	1184115750	761554702	/nfs/dbraw/zinc/55/47/02/761554702.db2.gz	MRMZHHDADNZRAO-UHFFFAOYSA-N	1	2	177.251	0.794	10	30		ACEELO
C#CC[N@H+](C)Cc1c(C)cnn1C	1184115750	761554711	/nfs/dbraw/zinc/55/47/11/761554711.db2.gz	MRMZHHDADNZRAO-UHFFFAOYSA-N	1	2	177.251	0.794	10	30		ACEELO
CC[C@](C)(O)C[NH+]1CC(O)(CC#N)C1	1193714898	761626565	/nfs/dbraw/zinc/62/65/65/761626565.db2.gz	RNLCEBJZJXTUDI-VIFPVBQESA-N	1	2	198.266	0.108	10	30		ACEELO
CC[C@@](C)(O)C[NH+]1CC(O)(CC#N)C1	1193714893	761629379	/nfs/dbraw/zinc/62/93/79/761629379.db2.gz	RNLCEBJZJXTUDI-SECBINFHSA-N	1	2	198.266	0.108	10	30		ACEELO
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C#CC[N@H+](C)Cc1cc(C)nn1C	1205910901	762016615	/nfs/dbraw/zinc/01/66/15/762016615.db2.gz	LLHSGOXBJNYPLZ-UHFFFAOYSA-N	1	2	177.251	0.794	10	30		ACEELO
C#C[C@H](C)OCCn1cc[nH+]c1	1222134160	764037469	/nfs/dbraw/zinc/03/74/69/764037469.db2.gz	AQTOEJHKYVEJEV-VIFPVBQESA-N	1	2	164.208	0.921	10	30		ACEELO
C#C[C@@H](C)OCCn1cc[nH+]c1	1222134153	764039242	/nfs/dbraw/zinc/03/92/42/764039242.db2.gz	AQTOEJHKYVEJEV-SECBINFHSA-N	1	2	164.208	0.921	10	30		ACEELO
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C#CC[N@@H+](C)Cc1c(C)ncn1C	1235552820	764603214	/nfs/dbraw/zinc/60/32/14/764603214.db2.gz	JXQUNBCZFHJGQO-UHFFFAOYSA-N	1	2	177.251	0.794	10	30		ACEELO
C#CC[N@H+](C)Cc1c(C)ncn1C	1235552820	764603222	/nfs/dbraw/zinc/60/32/22/764603222.db2.gz	JXQUNBCZFHJGQO-UHFFFAOYSA-N	1	2	177.251	0.794	10	30		ACEELO
C#CC[N@@H+](C)Cc1cncnc1C	1238170428	764726948	/nfs/dbraw/zinc/72/69/48/764726948.db2.gz	MOHABHCKVNHJEU-UHFFFAOYSA-N	1	2	175.235	0.850	10	30		ACEELO
C#CC[N@H+](C)Cc1cncnc1C	1238170428	764726965	/nfs/dbraw/zinc/72/69/65/764726965.db2.gz	MOHABHCKVNHJEU-UHFFFAOYSA-N	1	2	175.235	0.850	10	30		ACEELO
C=C[C@@H](O)C[NH2+]CC(F)F	1253564583	767218070	/nfs/dbraw/zinc/21/80/70/767218070.db2.gz	GGHSJWAOLOXDME-RXMQYKEDSA-N	1	2	151.156	0.388	10	30		ACEELO
C=C[C@H](O)C[NH2+]CC(F)F	1253564586	767220198	/nfs/dbraw/zinc/22/01/98/767220198.db2.gz	GGHSJWAOLOXDME-YFKPBYRVSA-N	1	2	151.156	0.388	10	30		ACEELO
C=C[C@H](O)C[NH2+]Cc1noc(C)n1	1253566886	767227533	/nfs/dbraw/zinc/22/75/33/767227533.db2.gz	HSLHBQXWXXFBBC-ZETCQYMHSA-N	1	2	183.211	0.015	10	30		ACEELO
C=C[C@@H](O)C[NH2+]Cc1noc(C)n1	1253566885	767229424	/nfs/dbraw/zinc/22/94/24/767229424.db2.gz	HSLHBQXWXXFBBC-SSDOTTSWSA-N	1	2	183.211	0.015	10	30		ACEELO
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C=C[C@H](O)C[NH2+][C@@H](CC)C(=O)OC	1253598397	767255770	/nfs/dbraw/zinc/25/57/70/767255770.db2.gz	SIRNDPLGEINTDO-YUMQZZPRSA-N	1	2	187.239	0.075	10	30		ACEELO
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C=C[C@@H](O)C[NH2+][C@@H](CC)C(=O)OC	1253598396	767257104	/nfs/dbraw/zinc/25/71/04/767257104.db2.gz	SIRNDPLGEINTDO-SFYZADRCSA-N	1	2	187.239	0.075	10	30		ACEELO
C=C[C@H](O)C[NH2+][C@H](CC)C(=O)OC	1253598395	767258335	/nfs/dbraw/zinc/25/83/35/767258335.db2.gz	SIRNDPLGEINTDO-JGVFFNPUSA-N	1	2	187.239	0.075	10	30		ACEELO
C#CC(=O)NCCCn1cc[nH+]c1	82266286	1169110236	/nfs/dbraw/zinc/11/02/36/1169110236.db2.gz	APDNUCBNTYMBJU-UHFFFAOYSA-N	1	2	177.207	0.023	10	30		ACEELO
C=CC[C@H]1CC[N@H+]1Cc1nncn1C	934459028	673936362	/nfs/dbraw/zinc/93/63/62/673936362.db2.gz	CBHIRVYJNNKHIO-VIFPVBQESA-N	1	2	192.266	0.966	10	30		ACEELO
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C=CC[C@@H]1CC[N@H+]1Cc1nncn1C	934458884	673936421	/nfs/dbraw/zinc/93/64/21/673936421.db2.gz	CBHIRVYJNNKHIO-SECBINFHSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@@H]1CC[N@@H+]1Cc1nncn1C	934458884	673936422	/nfs/dbraw/zinc/93/64/22/673936422.db2.gz	CBHIRVYJNNKHIO-SECBINFHSA-N	1	2	192.266	0.966	10	30		ACEELO
C#CC[NH+]1CC(O)(C(C)C)C1	84376866	673963533	/nfs/dbraw/zinc/96/35/33/673963533.db2.gz	DXOOKEKPOPFLSW-UHFFFAOYSA-N	1	2	153.225	0.322	10	30		ACEELO
C[C@H](C#N)C[NH2+]Cc1cncnc1	54768260	673965439	/nfs/dbraw/zinc/96/54/39/673965439.db2.gz	YNXDPSUZKOGXDV-MRVPVSSYSA-N	1	2	176.223	0.726	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1ncnn1C(C)C	166674172	673966955	/nfs/dbraw/zinc/96/69/55/673966955.db2.gz	HJQAQPLEVZGIMI-VIFPVBQESA-N	1	2	192.266	0.970	10	30		ACEELO
C#C[C@@H](C)[NH2+]Cc1ncnn1C(C)C	166674266	673967150	/nfs/dbraw/zinc/96/71/50/673967150.db2.gz	HJQAQPLEVZGIMI-SECBINFHSA-N	1	2	192.266	0.970	10	30		ACEELO
C#CCCNC(=O)CCn1cc[nH+]c1	69791912	673974350	/nfs/dbraw/zinc/97/43/50/673974350.db2.gz	KPFMAHMQACNHER-UHFFFAOYSA-N	1	2	191.234	0.413	10	30		ACEELO
CC(C)(C)OC(=O)[C@H]([NH3+])CCC#N	197239208	673976159	/nfs/dbraw/zinc/97/61/59/673976159.db2.gz	PCTIGLSQQPHTAW-SSDOTTSWSA-N	1	2	184.239	0.959	10	30		ACEELO
COC(C[N@@H+]1CC[C@](C)(C#N)C1)OC	703258395	673981888	/nfs/dbraw/zinc/98/18/88/673981888.db2.gz	WHCMFURRFYIPJT-SNVBAGLBSA-N	1	2	198.266	0.841	10	30		ACEELO
COC(C[N@H+]1CC[C@](C)(C#N)C1)OC	703258395	673981889	/nfs/dbraw/zinc/98/18/89/673981889.db2.gz	WHCMFURRFYIPJT-SNVBAGLBSA-N	1	2	198.266	0.841	10	30		ACEELO
COC(C[N@@H+]1CC[C@@](C)(C#N)C1)OC	703258386	673982666	/nfs/dbraw/zinc/98/26/66/673982666.db2.gz	WHCMFURRFYIPJT-JTQLQIEISA-N	1	2	198.266	0.841	10	30		ACEELO
COC(C[N@H+]1CC[C@@](C)(C#N)C1)OC	703258386	673982667	/nfs/dbraw/zinc/98/26/67/673982667.db2.gz	WHCMFURRFYIPJT-JTQLQIEISA-N	1	2	198.266	0.841	10	30		ACEELO
C#CCN(CC#N)Cc1c[nH+]cn1C	799200453	674010789	/nfs/dbraw/zinc/01/07/89/674010789.db2.gz	CDUJRKYABJSDAH-UHFFFAOYSA-N	1	2	188.234	0.379	10	30		ACEELO
CC#CC[NH2+][C@H](C)c1cn(C)nn1	715882209	674022846	/nfs/dbraw/zinc/02/28/46/674022846.db2.gz	KQOSHARINDICMK-MRVPVSSYSA-N	1	2	178.239	0.489	10	30		ACEELO
C#CC[NH2+][C@H](C)c1cn(C)nn1	715849897	674022860	/nfs/dbraw/zinc/02/28/60/674022860.db2.gz	GSSTZCHRSMSQNA-SSDOTTSWSA-N	1	2	164.212	0.099	10	30		ACEELO
C#CC[NH2+][C@@H](C)c1cn(C)nn1	715849898	674022944	/nfs/dbraw/zinc/02/29/44/674022944.db2.gz	GSSTZCHRSMSQNA-ZETCQYMHSA-N	1	2	164.212	0.099	10	30		ACEELO
CC#CC[NH2+][C@@H](C)c1cn(C)nn1	715882214	674023067	/nfs/dbraw/zinc/02/30/67/674023067.db2.gz	KQOSHARINDICMK-QMMMGPOBSA-N	1	2	178.239	0.489	10	30		ACEELO
C#CC[C@@H](COC)[NH2+]Cc1c[nH]cn1	716328747	674024089	/nfs/dbraw/zinc/02/40/89/674024089.db2.gz	LZEVEAOBCGVUJE-VIFPVBQESA-N	1	2	193.250	0.538	10	30		ACEELO
C#CC[C@H](COC)[NH2+]Cc1c[nH]cn1	716328746	674024109	/nfs/dbraw/zinc/02/41/09/674024109.db2.gz	LZEVEAOBCGVUJE-SECBINFHSA-N	1	2	193.250	0.538	10	30		ACEELO
C#CC[C@H](COC)[NH2+]Cc1cocn1	716817663	674026138	/nfs/dbraw/zinc/02/61/38/674026138.db2.gz	FZOGWGLACSQLRZ-SECBINFHSA-N	1	2	194.234	0.803	10	30		ACEELO
C#C[C@@H](C)[NH2+]Cc1nccnc1OC	824363584	674030478	/nfs/dbraw/zinc/03/04/78/674030478.db2.gz	GYVLJETYIHLIEL-MRVPVSSYSA-N	1	2	191.234	0.597	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1nccnc1OC	824363585	674030608	/nfs/dbraw/zinc/03/06/08/674030608.db2.gz	GYVLJETYIHLIEL-QMMMGPOBSA-N	1	2	191.234	0.597	10	30		ACEELO
C=C(Cl)C[NH+]1CC(C)(C(N)=O)C1	829044721	674032065	/nfs/dbraw/zinc/03/20/65/674032065.db2.gz	BUZACKBEIMVYTK-UHFFFAOYSA-N	1	2	188.658	0.546	10	30		ACEELO
CC#CC[N@@H+](C)[C@@H]1CCN(OC)C1=O	930590382	674054278	/nfs/dbraw/zinc/05/42/78/674054278.db2.gz	SMNAAKLQWDEIJI-SECBINFHSA-N	1	2	196.250	0.104	10	30		ACEELO
CC#CC[N@H+](C)[C@@H]1CCN(OC)C1=O	930590382	674054281	/nfs/dbraw/zinc/05/42/81/674054281.db2.gz	SMNAAKLQWDEIJI-SECBINFHSA-N	1	2	196.250	0.104	10	30		ACEELO
CC#CC[N@@H+](C)[C@H]1CCN(OC)C1=O	930590383	674054299	/nfs/dbraw/zinc/05/42/99/674054299.db2.gz	SMNAAKLQWDEIJI-VIFPVBQESA-N	1	2	196.250	0.104	10	30		ACEELO
CC#CC[N@H+](C)[C@H]1CCN(OC)C1=O	930590383	674054302	/nfs/dbraw/zinc/05/43/02/674054302.db2.gz	SMNAAKLQWDEIJI-VIFPVBQESA-N	1	2	196.250	0.104	10	30		ACEELO
C=C[C@H](CO)[NH2+]Cc1nocc1C	720362249	674068938	/nfs/dbraw/zinc/06/89/38/674068938.db2.gz	IULKIIREZGZAIX-MRVPVSSYSA-N	1	2	182.223	0.620	10	30		ACEELO
C[N@@H+](CCC#N)CCO[C@@H]1CCOC1	724935646	674080520	/nfs/dbraw/zinc/08/05/20/674080520.db2.gz	IKAFFRCXWXUPRO-SNVBAGLBSA-N	1	2	198.266	0.637	10	30		ACEELO
C[N@H+](CCC#N)CCO[C@@H]1CCOC1	724935646	674080521	/nfs/dbraw/zinc/08/05/21/674080521.db2.gz	IKAFFRCXWXUPRO-SNVBAGLBSA-N	1	2	198.266	0.637	10	30		ACEELO
C[N@@H+](CCC#N)CCO[C@H]1CCOC1	724935642	674080594	/nfs/dbraw/zinc/08/05/94/674080594.db2.gz	IKAFFRCXWXUPRO-JTQLQIEISA-N	1	2	198.266	0.637	10	30		ACEELO
C[N@H+](CCC#N)CCO[C@H]1CCOC1	724935642	674080595	/nfs/dbraw/zinc/08/05/95/674080595.db2.gz	IKAFFRCXWXUPRO-JTQLQIEISA-N	1	2	198.266	0.637	10	30		ACEELO
CCC[C@@H](C)N1CC[NH2+]C[C@@H]1C#N	233276679	1169409472	/nfs/dbraw/zinc/40/94/72/1169409472.db2.gz	KOLOYNPCYISKAA-ZJUUUORDSA-N	1	2	181.283	0.972	10	30		ACEELO
CCC[C@H](C)N1CC[NH2+]C[C@@H]1C#N	233335252	1169412606	/nfs/dbraw/zinc/41/26/06/1169412606.db2.gz	KOLOYNPCYISKAA-UWVGGRQHSA-N	1	2	181.283	0.972	10	30		ACEELO
Cc1[nH+]c[nH]c1CN(C)CC#N	259863450	1169442609	/nfs/dbraw/zinc/44/26/09/1169442609.db2.gz	VELSNRIYJMKIGB-UHFFFAOYSA-N	1	2	164.212	0.674	10	30		ACEELO
Cc1[nH]c(CN(C)CC#N)c[nH+]1	259816289	1169441900	/nfs/dbraw/zinc/44/19/00/1169441900.db2.gz	PWVBEMXQUQNARH-UHFFFAOYSA-N	1	2	164.212	0.674	10	30		ACEELO
Cc1[nH]cc(CN(C)CC#N)[nH+]1	259816289	1169441903	/nfs/dbraw/zinc/44/19/03/1169441903.db2.gz	PWVBEMXQUQNARH-UHFFFAOYSA-N	1	2	164.212	0.674	10	30		ACEELO
Cn1c[nH+]cc1CCC#N	259764527	1169442625	/nfs/dbraw/zinc/44/26/25/1169442625.db2.gz	FYCGZGCKUQNWQP-UHFFFAOYSA-N	1	2	135.170	0.876	10	30		ACEELO
CCC[C@@H](C)N1CC[NH2+]C[C@H]1C#N	300347237	1169460156	/nfs/dbraw/zinc/46/01/56/1169460156.db2.gz	KOLOYNPCYISKAA-NXEZZACHSA-N	1	2	181.283	0.972	10	30		ACEELO
C[NH+]1CC(OCCC#N)C1	261158731	1169455617	/nfs/dbraw/zinc/45/56/17/1169455617.db2.gz	WGACRPBBEVMWAR-UHFFFAOYSA-N	1	2	140.186	0.231	10	30		ACEELO
CCC[C@H](C)N1CC[NH2+]C[C@H]1C#N	300347238	1169458765	/nfs/dbraw/zinc/45/87/65/1169458765.db2.gz	KOLOYNPCYISKAA-VHSXEESVSA-N	1	2	181.283	0.972	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+]1CCOC[C@H](O)C1	306900971	1169490503	/nfs/dbraw/zinc/49/05/03/1169490503.db2.gz	FYNSIAURKDKOHO-VHSXEESVSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@@H](CC#N)[N@H+]1CCOC[C@H](O)C1	306900971	1169490506	/nfs/dbraw/zinc/49/05/06/1169490506.db2.gz	FYNSIAURKDKOHO-VHSXEESVSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+]1CCOC[C@@H](O)C1	306900970	1169491098	/nfs/dbraw/zinc/49/10/98/1169491098.db2.gz	FYNSIAURKDKOHO-UWVGGRQHSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@@H](CC#N)[N@H+]1CCOC[C@@H](O)C1	306900970	1169491101	/nfs/dbraw/zinc/49/11/01/1169491101.db2.gz	FYNSIAURKDKOHO-UWVGGRQHSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@H](CC#N)[N@@H+]1CCOC[C@H](O)C1	306900969	1169491487	/nfs/dbraw/zinc/49/14/87/1169491487.db2.gz	FYNSIAURKDKOHO-NXEZZACHSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@H](CC#N)[N@H+]1CCOC[C@H](O)C1	306900969	1169491494	/nfs/dbraw/zinc/49/14/94/1169491494.db2.gz	FYNSIAURKDKOHO-NXEZZACHSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@H](CC#N)[N@@H+]1CCOC[C@@H](O)C1	306900972	1169491882	/nfs/dbraw/zinc/49/18/82/1169491882.db2.gz	FYNSIAURKDKOHO-ZJUUUORDSA-N	1	2	198.266	0.372	10	30		ACEELO
CC[C@H](CC#N)[N@H+]1CCOC[C@@H](O)C1	306900972	1169491888	/nfs/dbraw/zinc/49/18/88/1169491888.db2.gz	FYNSIAURKDKOHO-ZJUUUORDSA-N	1	2	198.266	0.372	10	30		ACEELO
Cc1ncc(C[NH2+]CCC#N)cn1	379368290	1169575056	/nfs/dbraw/zinc/57/50/56/1169575056.db2.gz	XNCRHPZUBGTXMD-UHFFFAOYSA-N	1	2	176.223	0.788	10	30		ACEELO
C[N@H+](CCC#N)C[C@H]1CCC(=O)N1	379362348	1169577449	/nfs/dbraw/zinc/57/74/49/1169577449.db2.gz	DMFYYDPUVCUZGG-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
C[N@@H+](CCC#N)C[C@H]1CCC(=O)N1	379362348	1169577455	/nfs/dbraw/zinc/57/74/55/1169577455.db2.gz	DMFYYDPUVCUZGG-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
C#CC[N@@H+](C)Cc1ccnn1CC	379383803	1169579024	/nfs/dbraw/zinc/57/90/24/1169579024.db2.gz	GPEMKEXGNHTUBK-UHFFFAOYSA-N	1	2	177.251	0.968	10	30		ACEELO
C#CC[N@H+](C)Cc1ccnn1CC	379383803	1169579030	/nfs/dbraw/zinc/57/90/30/1169579030.db2.gz	GPEMKEXGNHTUBK-UHFFFAOYSA-N	1	2	177.251	0.968	10	30		ACEELO
C#CC[N@@H+](CC(=O)OCC)CC1CC1	382521662	1169602147	/nfs/dbraw/zinc/60/21/47/1169602147.db2.gz	AXYHCPMPGICONW-UHFFFAOYSA-N	1	2	195.262	0.895	10	30		ACEELO
C#CC[N@H+](CC(=O)OCC)CC1CC1	382521662	1169602149	/nfs/dbraw/zinc/60/21/49/1169602149.db2.gz	AXYHCPMPGICONW-UHFFFAOYSA-N	1	2	195.262	0.895	10	30		ACEELO
C=CCS(=O)(=O)Nc1cc[nH+]cc1	711173630	1169730610	/nfs/dbraw/zinc/73/06/10/1169730610.db2.gz	ADFBIQUMKNPKLJ-UHFFFAOYSA-N	1	2	198.247	0.431	10	30		ACEELO
C=C[C@@H](CO)Nc1cc(N)nc[nH+]1	717575079	1169745551	/nfs/dbraw/zinc/74/55/51/1169745551.db2.gz	HGHYINNNOPXBHU-LURJTMIESA-N	1	2	180.211	0.018	10	30		ACEELO
C=C[C@@H](CO)Nc1ccc(N)[nH+]c1	717552997	1169745744	/nfs/dbraw/zinc/74/57/44/1169745744.db2.gz	VIHAFBNHPUEDLK-ZETCQYMHSA-N	1	2	179.223	0.623	10	30		ACEELO
C=C[C@@H](CO)Nc1cc[nH+]cc1F	717529223	1169745964	/nfs/dbraw/zinc/74/59/64/1169745964.db2.gz	SBGVYCYFWAAEIL-ZETCQYMHSA-N	1	2	182.198	0.601	10	30		ACEELO
C#CCC[C@H](O)C[NH2+]Cc1ccn[nH]1	717855740	1169747786	/nfs/dbraw/zinc/74/77/86/1169747786.db2.gz	NWFZIXLOGYDESP-JTQLQIEISA-N	1	2	193.250	0.274	10	30		ACEELO
C#CCC[C@@H](O)C[NH2+]Cc1ccn[nH]1	717855742	1169748783	/nfs/dbraw/zinc/74/87/83/1169748783.db2.gz	NWFZIXLOGYDESP-SNVBAGLBSA-N	1	2	193.250	0.274	10	30		ACEELO
C[C@@H](CC1CC1)N1CC[NH2+]C[C@@H]1C#N	1258466317	1170072801	/nfs/dbraw/zinc/07/28/01/1170072801.db2.gz	VOLPTHDFEFFQGU-ONGXEEELSA-N	1	2	193.294	0.972	10	30		ACEELO
C[C@H](CC1CC1)N1CC[NH2+]C[C@H]1C#N	1258466316	1170073470	/nfs/dbraw/zinc/07/34/70/1170073470.db2.gz	VOLPTHDFEFFQGU-MWLCHTKSSA-N	1	2	193.294	0.972	10	30		ACEELO
C[C@@H](CC1CC1)N1CC[NH2+]C[C@H]1C#N	1258466314	1170075120	/nfs/dbraw/zinc/07/51/20/1170075120.db2.gz	VOLPTHDFEFFQGU-GXSJLCMTSA-N	1	2	193.294	0.972	10	30		ACEELO
C[C@H](CC1CC1)N1CC[NH2+]C[C@@H]1C#N	1258466315	1170075567	/nfs/dbraw/zinc/07/55/67/1170075567.db2.gz	VOLPTHDFEFFQGU-KOLCDFICSA-N	1	2	193.294	0.972	10	30		ACEELO
N#CCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1	1262107001	1170126024	/nfs/dbraw/zinc/12/60/24/1170126024.db2.gz	XZYFYAKRBIGJCV-RNFRBKRXSA-N	1	2	190.206	0.153	10	30		ACEELO
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COCCCC[NH+]1CC(O)(CC#N)C1	1307711449	1170183015	/nfs/dbraw/zinc/18/30/15/1170183015.db2.gz	UPDXWPUREDGEAN-UHFFFAOYSA-N	1	2	198.266	0.373	10	30		ACEELO
CC(C)(O)CC[NH+]1CC(O)(CC#N)C1	1307709989	1170184571	/nfs/dbraw/zinc/18/45/71/1170184571.db2.gz	JKJKLAPADFBGBP-UHFFFAOYSA-N	1	2	198.266	0.108	10	30		ACEELO
C=CCOCC(=O)NC1C[NH+](CC)C1	1318008604	1170195110	/nfs/dbraw/zinc/19/51/10/1170195110.db2.gz	ANNYMOFMXJSOQA-UHFFFAOYSA-N	1	2	198.266	0.009	10	30		ACEELO
C#CCC[NH+]1CC(NC(=O)CCC)C1	1317995482	1170195806	/nfs/dbraw/zinc/19/58/06/1170195806.db2.gz	QEEVTSBVSQLFCE-UHFFFAOYSA-N	1	2	194.278	0.610	10	30		ACEELO
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C#CCN(C)C(=O)[C@@H](C)n1cc[nH+]c1	1320695502	1170207918	/nfs/dbraw/zinc/20/79/18/1170207918.db2.gz	BIWVPTWKJDPTLM-SECBINFHSA-N	1	2	191.234	0.536	10	30		ACEELO
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CC[N@@H+](C[C@H]1CNC(=O)C1)[C@H](C)C#N	1327548199	1170249594	/nfs/dbraw/zinc/24/95/94/1170249594.db2.gz	CSSULMBEUIYZSU-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
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CC[N@H+](C[C@@H]1CNC(=O)C1)[C@@H](C)C#N	1327548198	1170250471	/nfs/dbraw/zinc/25/04/71/1170250471.db2.gz	CSSULMBEUIYZSU-IUCAKERBSA-N	1	2	195.266	0.356	10	30		ACEELO
CC[N@@H+](C[C@@H]1CNC(=O)C1)[C@@H](C)C#N	1327548198	1170250475	/nfs/dbraw/zinc/25/04/75/1170250475.db2.gz	CSSULMBEUIYZSU-IUCAKERBSA-N	1	2	195.266	0.356	10	30		ACEELO
CC[N@H+](C[C@@H]1CNC(=O)C1)[C@H](C)C#N	1327548196	1170250691	/nfs/dbraw/zinc/25/06/91/1170250691.db2.gz	CSSULMBEUIYZSU-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
CC[N@@H+](C[C@@H]1CNC(=O)C1)[C@H](C)C#N	1327548196	1170250697	/nfs/dbraw/zinc/25/06/97/1170250697.db2.gz	CSSULMBEUIYZSU-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
N#CCC(=O)N[C@@H]1CCn2c[nH+]cc21	1329683037	1170271136	/nfs/dbraw/zinc/27/11/36/1170271136.db2.gz	IAEYHJKJIFVTSJ-SSDOTTSWSA-N	1	2	190.206	0.358	10	30		ACEELO
N#CCC(=O)N[C@H]1CCn2c[nH+]cc21	1329683038	1170272680	/nfs/dbraw/zinc/27/26/80/1170272680.db2.gz	IAEYHJKJIFVTSJ-ZETCQYMHSA-N	1	2	190.206	0.358	10	30		ACEELO
CC#CC(=O)N[C@@H]1CCn2c[nH+]cc21	1331477200	1170293014	/nfs/dbraw/zinc/29/30/14/1170293014.db2.gz	BDLXYZHFVLATAB-MRVPVSSYSA-N	1	2	189.218	0.467	10	30		ACEELO
CC#CC(=O)N[C@H]1CCn2c[nH+]cc21	1331477202	1170294242	/nfs/dbraw/zinc/29/42/42/1170294242.db2.gz	BDLXYZHFVLATAB-QMMMGPOBSA-N	1	2	189.218	0.467	10	30		ACEELO
C=C1CN(C(=O)[C@H](C)n2cc[nH+]c2)C1	1331867636	1170294867	/nfs/dbraw/zinc/29/48/67/1170294867.db2.gz	IDJXSXSHTCQQLK-VIFPVBQESA-N	1	2	191.234	0.843	10	30		ACEELO
C=C1CN(C(=O)[C@@H](C)n2cc[nH+]c2)C1	1331867635	1170295183	/nfs/dbraw/zinc/29/51/83/1170295183.db2.gz	IDJXSXSHTCQQLK-SECBINFHSA-N	1	2	191.234	0.843	10	30		ACEELO
O=C(NO)[C@@H]1C[C@H]1c1c[nH]c[nH+]1	1332022195	1170299147	/nfs/dbraw/zinc/29/91/47/1170299147.db2.gz	USOAHBSCMQDMPU-RFZPGFLSSA-N	1	2	167.168	0.019	10	30		ACEELO
O=C(NO)[C@@H]1C[C@H]1c1c[nH+]c[nH]1	1332022195	1170299152	/nfs/dbraw/zinc/29/91/52/1170299152.db2.gz	USOAHBSCMQDMPU-RFZPGFLSSA-N	1	2	167.168	0.019	10	30		ACEELO
C#CC[C@@H]1CC[N@H+](Cc2nnc[nH]2)C1	1334033731	1170334256	/nfs/dbraw/zinc/33/42/56/1170334256.db2.gz	QSZYZEIRJGXVIN-SECBINFHSA-N	1	2	190.250	0.650	10	30		ACEELO
C#CC[C@@H]1CC[N@@H+](Cc2nnc[nH]2)C1	1334033731	1170334264	/nfs/dbraw/zinc/33/42/64/1170334264.db2.gz	QSZYZEIRJGXVIN-SECBINFHSA-N	1	2	190.250	0.650	10	30		ACEELO
C#CC[C@H]1CC[N@H+](Cc2nnc[nH]2)C1	1334033747	1170334383	/nfs/dbraw/zinc/33/43/83/1170334383.db2.gz	QSZYZEIRJGXVIN-VIFPVBQESA-N	1	2	190.250	0.650	10	30		ACEELO
C#CC[C@H]1CC[N@@H+](Cc2nnc[nH]2)C1	1334033747	1170334391	/nfs/dbraw/zinc/33/43/91/1170334391.db2.gz	QSZYZEIRJGXVIN-VIFPVBQESA-N	1	2	190.250	0.650	10	30		ACEELO
C#CCCNC(=O)[C@@H](C)n1cc[nH+]c1	1339018201	1170415453	/nfs/dbraw/zinc/41/54/53/1170415453.db2.gz	UEXHDDMTEHBJCR-SECBINFHSA-N	1	2	191.234	0.584	10	30		ACEELO
C#CCCNC(=O)[C@H](C)n1cc[nH+]c1	1339018202	1170416000	/nfs/dbraw/zinc/41/60/00/1170416000.db2.gz	UEXHDDMTEHBJCR-VIFPVBQESA-N	1	2	191.234	0.584	10	30		ACEELO
CC#CC(=O)N1CCn2c[nH+]cc2C1	1343779777	1170459274	/nfs/dbraw/zinc/45/92/74/1170459274.db2.gz	CFINHMPYLNDWBU-UHFFFAOYSA-N	1	2	189.218	0.249	10	30		ACEELO
C#CC(=O)N[C@H]1CCn2c[nH+]cc21	1352028888	1170528625	/nfs/dbraw/zinc/52/86/25/1170528625.db2.gz	JVNYGZCLNQODSN-ZETCQYMHSA-N	1	2	175.191	0.077	10	30		ACEELO
C#CC(=O)N[C@@H]1CCn2c[nH+]cc21	1352028887	1170528719	/nfs/dbraw/zinc/52/87/19/1170528719.db2.gz	JVNYGZCLNQODSN-SSDOTTSWSA-N	1	2	175.191	0.077	10	30		ACEELO
C#CC(=O)NCc1[nH]c(C)c(C)[nH+]1	1352033246	1170529989	/nfs/dbraw/zinc/52/99/89/1170529989.db2.gz	APXBDQILKMYTGZ-UHFFFAOYSA-N	1	2	177.207	0.276	10	30		ACEELO
C#C[C@@H](C)NC(=O)Cc1[nH]c[nH+]c1C	1448153944	1170568813	/nfs/dbraw/zinc/56/88/13/1170568813.db2.gz	JKKBZXJPXLCYBO-SSDOTTSWSA-N	1	2	191.234	0.399	10	30		ACEELO
C=CCONC(=O)CCc1c[nH]c[nH+]1	1449661720	1170568843	/nfs/dbraw/zinc/56/88/43/1170568843.db2.gz	ZQFWNCZTGWVRMP-UHFFFAOYSA-N	1	2	195.222	0.576	10	30		ACEELO
Cc1[nH+]c[nH]c1CC(=O)N[C@@H](C)C#N	1447727268	1170569950	/nfs/dbraw/zinc/56/99/50/1170569950.db2.gz	LXZZBGIQPBOSFO-LURJTMIESA-N	1	2	192.222	0.289	10	30		ACEELO
C#C[C@H](C)NC(=O)Cc1[nH]c[nH+]c1C	1448153961	1170570700	/nfs/dbraw/zinc/57/07/00/1170570700.db2.gz	JKKBZXJPXLCYBO-ZETCQYMHSA-N	1	2	191.234	0.399	10	30		ACEELO
C=CCCC[NH+]1CC(O)(CC#N)C1	1459990626	1170575462	/nfs/dbraw/zinc/57/54/62/1170575462.db2.gz	MFWDQVGUTRVUIA-UHFFFAOYSA-N	1	2	180.251	0.913	10	30		ACEELO
CC(C)[NH+]1CC(O)(CC#N)C1	1459988703	1170576593	/nfs/dbraw/zinc/57/65/93/1170576593.db2.gz	HDTAAHQEJWEFMW-UHFFFAOYSA-N	1	2	154.213	0.355	10	30		ACEELO
C=C(C)CC[NH+]1CC(O)(CC#N)C1	1459989958	1170577470	/nfs/dbraw/zinc/57/74/70/1170577470.db2.gz	IZWGDZXBZFKVCL-UHFFFAOYSA-N	1	2	180.251	0.913	10	30		ACEELO
C#CC1(O)C[NH+](CCC)C1	1460898704	1170578010	/nfs/dbraw/zinc/57/80/10/1170578010.db2.gz	DINIVHXVCBSDHV-UHFFFAOYSA-N	1	2	139.198	0.076	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1cc(COC)on1	1462224193	1170583916	/nfs/dbraw/zinc/58/39/16/1170583916.db2.gz	XSCIFLIXNMMAPG-QMMMGPOBSA-N	1	2	194.234	0.932	10	30		ACEELO
C#C[C@@H](C)[NH2+]Cc1cc(COC)on1	1462224192	1170584080	/nfs/dbraw/zinc/58/40/80/1170584080.db2.gz	XSCIFLIXNMMAPG-MRVPVSSYSA-N	1	2	194.234	0.932	10	30		ACEELO
C#CC1(O)C[NH+](C(C)C)C1	1473860731	1170598936	/nfs/dbraw/zinc/59/89/36/1170598936.db2.gz	CZDKMQLUDPESLG-UHFFFAOYSA-N	1	2	139.198	0.075	10	30		ACEELO
C#C[C@@H](CO)[NH2+]Cc1ccc(OC)o1	1474648538	1170601150	/nfs/dbraw/zinc/60/11/50/1170601150.db2.gz	GDJUUXPNPHFRMT-QMMMGPOBSA-N	1	2	195.218	0.372	10	30		ACEELO
C#C[C@H](CO)[NH2+]Cc1ccc(OC)o1	1474648537	1170601357	/nfs/dbraw/zinc/60/13/57/1170601357.db2.gz	GDJUUXPNPHFRMT-MRVPVSSYSA-N	1	2	195.218	0.372	10	30		ACEELO
C#CC[N@@H+](C)Cc1ccc(C)nn1	1474733743	1170601382	/nfs/dbraw/zinc/60/13/82/1170601382.db2.gz	PMJRBFLHLKDTRF-UHFFFAOYSA-N	1	2	175.235	0.850	10	30		ACEELO
C#CC[N@H+](C)Cc1ccc(C)nn1	1474733743	1170601383	/nfs/dbraw/zinc/60/13/83/1170601383.db2.gz	PMJRBFLHLKDTRF-UHFFFAOYSA-N	1	2	175.235	0.850	10	30		ACEELO
CC[NH+]1CC(NC(=O)C#CC2CC2)C1	1481558079	1170603619	/nfs/dbraw/zinc/60/36/19/1170603619.db2.gz	JYAYTLXLVNMCMW-UHFFFAOYSA-N	1	2	192.262	0.220	10	30		ACEELO
C=CCOCC[NH+]1CC(NC(C)=O)C1	1481540195	1170604874	/nfs/dbraw/zinc/60/48/74/1170604874.db2.gz	SHUAGUXUCHGODY-UHFFFAOYSA-N	1	2	198.266	0.009	10	30		ACEELO
C=C(C)CNC(=O)Cc1[nH]c[nH+]c1C	1556277419	1170650410	/nfs/dbraw/zinc/65/04/10/1170650410.db2.gz	PPDMLGFTSARUNW-UHFFFAOYSA-N	1	2	193.250	0.953	10	30		ACEELO
C=CCONC(=O)CCn1cc[nH+]c1	1569151112	1170674640	/nfs/dbraw/zinc/67/46/40/1170674640.db2.gz	ZIGHBFAGAFBMOJ-UHFFFAOYSA-N	1	2	195.222	0.507	10	30		ACEELO
CC(=O)[C@@](C)(O)C[N@@H+](C)C[C@@H](C)C#N	1615379417	1170806051	/nfs/dbraw/zinc/80/60/51/1170806051.db2.gz	SLMUOSQYZJUUBM-WPRPVWTQSA-N	1	2	198.266	0.418	10	30		ACEELO
CC(=O)[C@@](C)(O)C[N@H+](C)C[C@@H](C)C#N	1615379417	1170806055	/nfs/dbraw/zinc/80/60/55/1170806055.db2.gz	SLMUOSQYZJUUBM-WPRPVWTQSA-N	1	2	198.266	0.418	10	30		ACEELO
CC(=O)[C@@](C)(O)C[N@@H+](C)C[C@H](C)C#N	1615379415	1170806955	/nfs/dbraw/zinc/80/69/55/1170806955.db2.gz	SLMUOSQYZJUUBM-SCZZXKLOSA-N	1	2	198.266	0.418	10	30		ACEELO
CC(=O)[C@@](C)(O)C[N@H+](C)C[C@H](C)C#N	1615379415	1170806966	/nfs/dbraw/zinc/80/69/66/1170806966.db2.gz	SLMUOSQYZJUUBM-SCZZXKLOSA-N	1	2	198.266	0.418	10	30		ACEELO
CC(=O)[C@](C)(O)C[N@@H+](C)C[C@@H](C)C#N	1615379416	1170808431	/nfs/dbraw/zinc/80/84/31/1170808431.db2.gz	SLMUOSQYZJUUBM-WCBMZHEXSA-N	1	2	198.266	0.418	10	30		ACEELO
CC(=O)[C@](C)(O)C[N@H+](C)C[C@@H](C)C#N	1615379416	1170808436	/nfs/dbraw/zinc/80/84/36/1170808436.db2.gz	SLMUOSQYZJUUBM-WCBMZHEXSA-N	1	2	198.266	0.418	10	30		ACEELO
CCOCCC[NH+]1CC(O)(CC#N)C1	1617442755	1170812084	/nfs/dbraw/zinc/81/20/84/1170812084.db2.gz	DKGFCLCMIBJQMT-UHFFFAOYSA-N	1	2	198.266	0.373	10	30		ACEELO
C=CCN(C)C(=O)Cc1[nH]c[nH+]c1C	1625634495	1170835702	/nfs/dbraw/zinc/83/57/02/1170835702.db2.gz	IITWQJBIIXOEKI-UHFFFAOYSA-N	1	2	193.250	0.905	10	30		ACEELO
C=CCONC(=O)CCc1[nH]cc[nH+]1	1627703525	1170840109	/nfs/dbraw/zinc/84/01/09/1170840109.db2.gz	DSDYJXXLJATQFD-UHFFFAOYSA-N	1	2	195.222	0.576	10	30		ACEELO
C#CCCNC(=O)Cc1[nH]c[nH+]c1C	1627845174	1170840356	/nfs/dbraw/zinc/84/03/56/1170840356.db2.gz	IQXXRSGVQQLCFD-UHFFFAOYSA-N	1	2	191.234	0.400	10	30		ACEELO
Cc1[nH+]c[nH]c1CC(=O)NCCC#N	1634245796	1170848159	/nfs/dbraw/zinc/84/81/59/1170848159.db2.gz	CKWJLAXBODBNPC-UHFFFAOYSA-N	1	2	192.222	0.291	10	30		ACEELO
CC#CC[N@@H+](C)CC(C)=O	1645927137	1170880398	/nfs/dbraw/zinc/88/03/98/1170880398.db2.gz	XOMMSDBCMQVFQQ-UHFFFAOYSA-N	1	2	139.198	0.531	10	30		ACEELO
CC#CC[N@H+](C)CC(C)=O	1645927137	1170880388	/nfs/dbraw/zinc/88/03/88/1170880388.db2.gz	XOMMSDBCMQVFQQ-UHFFFAOYSA-N	1	2	139.198	0.531	10	30		ACEELO
CCc1[nH]c(CNC(=O)CC#N)c[nH+]1	1646324970	1170882209	/nfs/dbraw/zinc/88/22/09/1170882209.db2.gz	GLNMHSYAMIUQDJ-UHFFFAOYSA-N	1	2	192.222	0.502	10	30		ACEELO
CCc1[nH]cc(CNC(=O)CC#N)[nH+]1	1646324970	1170882219	/nfs/dbraw/zinc/88/22/19/1170882219.db2.gz	GLNMHSYAMIUQDJ-UHFFFAOYSA-N	1	2	192.222	0.502	10	30		ACEELO
CC#CC(=O)NCc1c[nH+]c(CC)[nH]1	1652463703	1170899949	/nfs/dbraw/zinc/89/99/49/1170899949.db2.gz	KLNIDEWBEKVAMP-UHFFFAOYSA-N	1	2	191.234	0.612	10	30		ACEELO
CC#CC(=O)NCc1c[nH]c(CC)[nH+]1	1652463703	1170899957	/nfs/dbraw/zinc/89/99/57/1170899957.db2.gz	KLNIDEWBEKVAMP-UHFFFAOYSA-N	1	2	191.234	0.612	10	30		ACEELO
C=C[C@H](CO)[NH2+]Cc1ncccc1F	1652863020	1170902001	/nfs/dbraw/zinc/90/20/01/1170902001.db2.gz	KTGVKHXDNNCYHZ-MRVPVSSYSA-N	1	2	196.225	0.857	10	30		ACEELO
C#C[C@@H](CO)[NH2+]Cc1ccncc1F	1658641366	1170932346	/nfs/dbraw/zinc/93/23/46/1170932346.db2.gz	AEGOBRAOJCAUHP-VIFPVBQESA-N	1	2	194.209	0.304	10	30		ACEELO
C#C[C@H](CO)[NH2+]Cc1ccncc1F	1658641365	1170932916	/nfs/dbraw/zinc/93/29/16/1170932916.db2.gz	AEGOBRAOJCAUHP-SECBINFHSA-N	1	2	194.209	0.304	10	30		ACEELO
C[C@H](CC#N)[NH2+]CC1=NOCC1	1659216827	1170939634	/nfs/dbraw/zinc/93/96/34/1170939634.db2.gz	OVCXVNUHGBJURB-SSDOTTSWSA-N	1	2	167.212	0.654	10	30		ACEELO
C[C@@H](CC#N)[NH2+]CC1=NOCC1	1659216828	1170940621	/nfs/dbraw/zinc/94/06/21/1170940621.db2.gz	OVCXVNUHGBJURB-ZETCQYMHSA-N	1	2	167.212	0.654	10	30		ACEELO
C#C[C@H](CO)[NH2+]Cc1ocnc1C	1660384846	1170946297	/nfs/dbraw/zinc/94/62/97/1170946297.db2.gz	RBQVAATVOPLWAG-MRVPVSSYSA-N	1	2	180.207	0.067	10	30		ACEELO
C#C[C@@H](CO)[NH2+]Cc1ocnc1C	1660384847	1170948143	/nfs/dbraw/zinc/94/81/43/1170948143.db2.gz	RBQVAATVOPLWAG-QMMMGPOBSA-N	1	2	180.207	0.067	10	30		ACEELO
C=CC[NH+]1CC(NC(=O)C=C(C)C)C1	1665095108	1170952586	/nfs/dbraw/zinc/95/25/86/1170952586.db2.gz	MQJWKPOQLBFXOZ-UHFFFAOYSA-N	1	2	194.278	0.939	10	30		ACEELO
C#C[C@H](CO)[NH2+]Cc1conc1CC	1665359276	1170952623	/nfs/dbraw/zinc/95/26/23/1170952623.db2.gz	JXIZQHFRQDFGLB-SECBINFHSA-N	1	2	194.234	0.321	10	30		ACEELO
C#C[C@@H](CO)[NH2+]Cc1conc1CC	1665359284	1170954948	/nfs/dbraw/zinc/95/49/48/1170954948.db2.gz	JXIZQHFRQDFGLB-VIFPVBQESA-N	1	2	194.234	0.321	10	30		ACEELO
C#CC[N@H+]1CC[C@@H]1CNC(=O)C(C)C	1670605039	1170955663	/nfs/dbraw/zinc/95/56/63/1170955663.db2.gz	FMAUMGXXFAFLJS-SNVBAGLBSA-N	1	2	194.278	0.466	10	30		ACEELO
C#CC[N@@H+]1CC[C@@H]1CNC(=O)C(C)C	1670605039	1170955666	/nfs/dbraw/zinc/95/56/66/1170955666.db2.gz	FMAUMGXXFAFLJS-SNVBAGLBSA-N	1	2	194.278	0.466	10	30		ACEELO
C#CC[N@H+]1CC[C@H]1CNC(=O)C(C)C	1670605038	1170957287	/nfs/dbraw/zinc/95/72/87/1170957287.db2.gz	FMAUMGXXFAFLJS-JTQLQIEISA-N	1	2	194.278	0.466	10	30		ACEELO
C#CC[N@@H+]1CC[C@H]1CNC(=O)C(C)C	1670605038	1170957292	/nfs/dbraw/zinc/95/72/92/1170957292.db2.gz	FMAUMGXXFAFLJS-JTQLQIEISA-N	1	2	194.278	0.466	10	30		ACEELO
C=CCCC(=O)NC1C[NH+](CC=C)C1	1714932930	1170967096	/nfs/dbraw/zinc/96/70/96/1170967096.db2.gz	AFAXDKXPNMGOEY-UHFFFAOYSA-N	1	2	194.278	0.939	10	30		ACEELO
CC[NH+]1CC(N(C)C(=O)[C@H](C)C#N)C1	1723740809	1170969457	/nfs/dbraw/zinc/96/94/57/1170969457.db2.gz	ABMXTPGXIBHJCR-MRVPVSSYSA-N	1	2	195.266	0.309	10	30		ACEELO
CC[NH+]1CC(N(C)C(=O)[C@@H](C)C#N)C1	1723740810	1170971171	/nfs/dbraw/zinc/97/11/71/1170971171.db2.gz	ABMXTPGXIBHJCR-QMMMGPOBSA-N	1	2	195.266	0.309	10	30		ACEELO
CC[NH+]1CC(NC(=O)C#CC(C)C)C1	1732098254	1170972308	/nfs/dbraw/zinc/97/23/08/1170972308.db2.gz	QYAALPUMWZMLDB-UHFFFAOYSA-N	1	2	194.278	0.466	10	30		ACEELO
C=CC[NH+]1CC(NC(=O)CCOC)C1	1732093342	1170972777	/nfs/dbraw/zinc/97/27/77/1170972777.db2.gz	SUNSWOXIVZKBAA-UHFFFAOYSA-N	1	2	198.266	0.009	10	30		ACEELO
CC[N@@H+]1CC=CC(=O)C1	90135975	571673534	/nfs/dbraw/zinc/67/35/34/571673534.db2.gz	GEIJORQMZRCYJM-UHFFFAOYSA-N	1	2	125.171	0.447	10	30		ACEELO
CC[N@H+]1CC=CC(=O)C1	90135975	571673542	/nfs/dbraw/zinc/67/35/42/571673542.db2.gz	GEIJORQMZRCYJM-UHFFFAOYSA-N	1	2	125.171	0.447	10	30		ACEELO
CC(C)(CO)CCC[NH2+]CC#N	393376288	571673837	/nfs/dbraw/zinc/67/38/37/571673837.db2.gz	LTFMGGAHQDQVGI-UHFFFAOYSA-N	1	2	170.256	0.898	10	30		ACEELO
O=C(S)C=Cc1c[nH]c[nH+]1	225239875	571674463	/nfs/dbraw/zinc/67/44/63/571674463.db2.gz	YJYULHLSTXZQEH-UPHRSURJSA-N	1	2	154.194	0.879	10	30		ACEELO
N/C(=[NH+]\O)N(CC(F)(F)F)C1CC1	52834046	571677744	/nfs/dbraw/zinc/67/77/44/571677744.db2.gz	JLCONESJQWXVFT-UHFFFAOYSA-N	1	2	197.160	0.717	10	30		ACEELO
CCN(CC(F)(F)F)/C(N)=[NH+]/O	52834040	571678141	/nfs/dbraw/zinc/67/81/41/571678141.db2.gz	OWFRBSASWCPVCQ-UHFFFAOYSA-N	1	2	185.149	0.575	10	30		ACEELO
CC(C)N(CC(F)(F)F)/C(N)=[NH+]/O	52834038	571678980	/nfs/dbraw/zinc/67/89/80/571678980.db2.gz	BVENSJFKHYRELM-UHFFFAOYSA-N	1	2	199.176	0.963	10	30		ACEELO
C[C@H]([NH2+]C/C(N)=N/O)c1ccccn1	70605545	571681888	/nfs/dbraw/zinc/68/18/88/571681888.db2.gz	NMZGZOIKVDCYJO-ZETCQYMHSA-N	1	2	194.238	0.479	10	30		ACEELO
COCCNC(=[NH+]N)c1ccsc1	53293653	571680260	/nfs/dbraw/zinc/68/02/60/571680260.db2.gz	LMZFEVMXYBFTDE-UHFFFAOYSA-N	1	2	199.279	0.604	10	30		ACEELO
COCCNC(=[NH+]N)c1ccoc1C	53293361	571680651	/nfs/dbraw/zinc/68/06/51/571680651.db2.gz	HOMKYCMYHLIZNP-UHFFFAOYSA-N	1	2	197.238	0.444	10	30		ACEELO
CC[C@@H]([NH2+]Cc1ccco1)/C(N)=N/O	70604530	571681192	/nfs/dbraw/zinc/68/11/92/571681192.db2.gz	ARNKJQZRPCYBNG-MRVPVSSYSA-N	1	2	197.238	0.894	10	30		ACEELO
C[C@@H]([NH2+]Cc1ccccn1)/C(N)=N/O	70604762	571681789	/nfs/dbraw/zinc/68/17/89/571681789.db2.gz	JXOPCUXOEIZBGM-SSDOTTSWSA-N	1	2	194.238	0.306	10	30		ACEELO
CC[C@H]([NH2+]Cc1ccco1)/C(N)=N/O	70604529	571682075	/nfs/dbraw/zinc/68/20/75/571682075.db2.gz	ARNKJQZRPCYBNG-QMMMGPOBSA-N	1	2	197.238	0.894	10	30		ACEELO
C[C@H]([NH2+]Cc1ccccn1)/C(N)=N/O	70604761	571682220	/nfs/dbraw/zinc/68/22/20/571682220.db2.gz	JXOPCUXOEIZBGM-ZETCQYMHSA-N	1	2	194.238	0.306	10	30		ACEELO
N/C(CCCNCC(F)(F)F)=[NH+]/O	70604586	571682321	/nfs/dbraw/zinc/68/23/21/571682321.db2.gz	UFWDLLGGERDPMQ-UHFFFAOYSA-N	1	2	199.176	0.665	10	30		ACEELO
COCCNC(CC(F)(F)F)=[NH+]N	53293617	571682543	/nfs/dbraw/zinc/68/25/43/571682543.db2.gz	SHUYHIRCSCXYCY-UHFFFAOYSA-N	1	2	199.176	0.447	10	30		ACEELO
C[C@@H]([NH2+]C/C(N)=N/O)c1ccccn1	70605546	571682634	/nfs/dbraw/zinc/68/26/34/571682634.db2.gz	NMZGZOIKVDCYJO-SSDOTTSWSA-N	1	2	194.238	0.479	10	30		ACEELO
C[C@@H]([NH2+]Cc1ccco1)/C(N)=N/O	70604533	571683199	/nfs/dbraw/zinc/68/31/99/571683199.db2.gz	VZIAIUKECYUCHS-ZCFIWIBFSA-N	1	2	183.211	0.504	10	30		ACEELO
C[C@H]([NH2+]Cc1ccco1)/C(N)=N/O	70604532	571683803	/nfs/dbraw/zinc/68/38/03/571683803.db2.gz	VZIAIUKECYUCHS-LURJTMIESA-N	1	2	183.211	0.504	10	30		ACEELO
Cc1ccc(C[NH2+][C@@H](C)/C(N)=N/O)o1	70606253	571685798	/nfs/dbraw/zinc/68/57/98/571685798.db2.gz	OPEIBNRLYLEKNM-ZETCQYMHSA-N	1	2	197.238	0.813	10	30		ACEELO
N#CCCC[NH+]1CC(n2cncn2)C1	687715469	571684382	/nfs/dbraw/zinc/68/43/82/571684382.db2.gz	RQABDWWHRHPYRE-UHFFFAOYSA-N	1	2	191.238	0.439	10	30		ACEELO
Cc1cccc(C[NH2+]C/C(N)=N/O)n1	70605901	571684724	/nfs/dbraw/zinc/68/47/24/571684724.db2.gz	LPBFRNYYDRVBJE-UHFFFAOYSA-N	1	2	194.238	0.226	10	30		ACEELO
Cc1[nH]c[nH+]c1Cn1cnc(C#N)n1	687715438	571684730	/nfs/dbraw/zinc/68/47/30/571684730.db2.gz	ZDRDCPNDWFCJFM-UHFFFAOYSA-N	1	2	188.194	0.230	10	30		ACEELO
Cc1[nH+]c[nH]c1Cn1cnc(C#N)n1	687715438	571684733	/nfs/dbraw/zinc/68/47/33/571684733.db2.gz	ZDRDCPNDWFCJFM-UHFFFAOYSA-N	1	2	188.194	0.230	10	30		ACEELO
Cc1cc(C[NH2+][C@@H](C)/C(N)=N/O)on1	70608641	571685080	/nfs/dbraw/zinc/68/50/80/571685080.db2.gz	DHXKQGMVUXUJEH-LURJTMIESA-N	1	2	198.226	0.208	10	30		ACEELO
Cc1cc(C[NH2+][C@H](C)/C(N)=N/O)on1	70608642	571685317	/nfs/dbraw/zinc/68/53/17/571685317.db2.gz	DHXKQGMVUXUJEH-ZCFIWIBFSA-N	1	2	198.226	0.208	10	30		ACEELO
Cc1cccnc1C[NH2+]C/C(N)=N/O	70606697	571685326	/nfs/dbraw/zinc/68/53/26/571685326.db2.gz	CRYQNIRXXWGFAF-UHFFFAOYSA-N	1	2	194.238	0.226	10	30		ACEELO
Cc1cc(C[NH2+]CC/C(N)=N/O)no1	70607751	571685348	/nfs/dbraw/zinc/68/53/48/571685348.db2.gz	VXHYWXXARKEDKU-UHFFFAOYSA-N	1	2	198.226	0.209	10	30		ACEELO
Cc1ccc(C[NH2+]C/C(N)=N/O)o1	70606247	571685375	/nfs/dbraw/zinc/68/53/75/571685375.db2.gz	MIAHADWXZAJACX-UHFFFAOYSA-N	1	2	183.211	0.424	10	30		ACEELO
Cc1ccc(C[NH2+]C/C(N)=N/O)cn1	70607636	571685641	/nfs/dbraw/zinc/68/56/41/571685641.db2.gz	IDRLBJPYIPUJJT-UHFFFAOYSA-N	1	2	194.238	0.226	10	30		ACEELO
Cc1ccc(C[NH2+][C@H](C)/C(N)=N/O)o1	70606254	571687036	/nfs/dbraw/zinc/68/70/36/571687036.db2.gz	OPEIBNRLYLEKNM-SSDOTTSWSA-N	1	2	197.238	0.813	10	30		ACEELO
Cc1nccc(C[NH2+]CCC#N)n1	37998748	571693088	/nfs/dbraw/zinc/69/30/88/571693088.db2.gz	JODIGYYJFREROK-UHFFFAOYSA-N	1	2	176.223	0.788	10	30		ACEELO
COC(OC)[C@H](C)[NH2+]CCC#N	70622679	571700742	/nfs/dbraw/zinc/70/07/42/571700742.db2.gz	PAEBCXYDAUKNQD-ZETCQYMHSA-N	1	2	172.228	0.497	10	30		ACEELO
COC(OC)[C@@H](C)[NH2+]CCC#N	70622680	571702009	/nfs/dbraw/zinc/70/20/09/571702009.db2.gz	PAEBCXYDAUKNQD-SSDOTTSWSA-N	1	2	172.228	0.497	10	30		ACEELO
C[C@@H](O)C[NH2+]C[C@@H](C#N)C(F)(F)F	235244509	571702090	/nfs/dbraw/zinc/70/20/90/571702090.db2.gz	BDYDNVBNWMIGBW-PHDIDXHHSA-N	1	2	196.172	0.659	10	30		ACEELO
C[N+](C)(C)[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	13507859	571703081	/nfs/dbraw/zinc/70/30/81/571703081.db2.gz	GPPYTCRVKHULJH-MRVPVSSYSA-O	1	2	198.246	0.112	10	30	endogenous,in-man	ACEELO
C[N+](C)(C)[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	13507859	571703086	/nfs/dbraw/zinc/70/30/86/571703086.db2.gz	GPPYTCRVKHULJH-MRVPVSSYSA-O	1	2	198.246	0.112	10	30	endogenous,in-man	ACEELO
C[NH2+][C@H](C#N)CCn1ccc(C)n1	70629882	571707091	/nfs/dbraw/zinc/70/70/91/571707091.db2.gz	CVRRMRKCBBIEFL-VIFPVBQESA-N	1	2	178.239	0.693	10	30		ACEELO
C[C@@H](O)C[NH2+]C[C@H](C#N)C(F)(F)F	235245999	571706291	/nfs/dbraw/zinc/70/62/91/571706291.db2.gz	BDYDNVBNWMIGBW-RITPCOANSA-N	1	2	196.172	0.659	10	30		ACEELO
C[NH2+][C@H](C#N)CCn1nccc1C	70629946	571706297	/nfs/dbraw/zinc/70/62/97/571706297.db2.gz	PRRWVGXMUDXKCG-VIFPVBQESA-N	1	2	178.239	0.693	10	30		ACEELO
C[NH2+][C@@H](C#N)CCn1nccc1C	70629947	571706804	/nfs/dbraw/zinc/70/68/04/571706804.db2.gz	PRRWVGXMUDXKCG-SECBINFHSA-N	1	2	178.239	0.693	10	30		ACEELO
C#CCCC[NH2+][C@@H](C)C(=O)OCC	160789416	571707503	/nfs/dbraw/zinc/70/75/03/571707503.db2.gz	BRUPQRXZVNQXMC-VIFPVBQESA-N	1	2	183.251	0.941	10	30		ACEELO
C[NH2+][C@@H](C#N)CCn1ccc(C)n1	70629883	571707916	/nfs/dbraw/zinc/70/79/16/571707916.db2.gz	CVRRMRKCBBIEFL-SECBINFHSA-N	1	2	178.239	0.693	10	30		ACEELO
CN[C@@H](C#N)C[N@H+](CC1CC1)C1CC1	70635941	571713708	/nfs/dbraw/zinc/71/37/08/571713708.db2.gz	RMTRRIWGDYUJTD-JTQLQIEISA-N	1	2	193.294	0.972	10	30		ACEELO
CN[C@H](C#N)C[N@H+](CC1CC1)C1CC1	70635940	571713359	/nfs/dbraw/zinc/71/33/59/571713359.db2.gz	RMTRRIWGDYUJTD-SNVBAGLBSA-N	1	2	193.294	0.972	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](CC1CC1)C1CC1	70635940	571713361	/nfs/dbraw/zinc/71/33/61/571713361.db2.gz	RMTRRIWGDYUJTD-SNVBAGLBSA-N	1	2	193.294	0.972	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+](CC1CC1)C1CC1	70635941	571713712	/nfs/dbraw/zinc/71/37/12/571713712.db2.gz	RMTRRIWGDYUJTD-JTQLQIEISA-N	1	2	193.294	0.972	10	30		ACEELO
C[C@@H](S)C(=O)NCCn1cc[nH+]c1	235277555	571715509	/nfs/dbraw/zinc/71/55/09/571715509.db2.gz	AXDJEOWMSSPSHS-SSDOTTSWSA-N	1	2	199.279	0.318	10	30		ACEELO
Cc1cc[n+](C(C#N)C#N)cc1	95884940	571719235	/nfs/dbraw/zinc/71/92/35/571719235.db2.gz	KNWHVHSXYOZQTN-UHFFFAOYSA-N	1	2	158.184	0.871	10	30		ACEELO
CNC(=O)CCC[N@@H+]1CCC[C@@H]1C#N	70662465	571726702	/nfs/dbraw/zinc/72/67/02/571726702.db2.gz	MKCKECWAGJBXPO-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
CNC(=O)CCC[N@H+]1CCC[C@@H]1C#N	70662465	571726703	/nfs/dbraw/zinc/72/67/03/571726703.db2.gz	MKCKECWAGJBXPO-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
CCNC(=O)CC[N@@H+]1CCC[C@H]1C#N	70662462	571726761	/nfs/dbraw/zinc/72/67/61/571726761.db2.gz	QQHGPTSSVSMWLX-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
CCNC(=O)CC[N@H+]1CCC[C@H]1C#N	70662462	571726768	/nfs/dbraw/zinc/72/67/68/571726768.db2.gz	QQHGPTSSVSMWLX-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
CCNC(=O)CC[N@@H+]1CCC[C@@H]1C#N	70662461	571726999	/nfs/dbraw/zinc/72/69/99/571726999.db2.gz	QQHGPTSSVSMWLX-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
CCNC(=O)CC[N@H+]1CCC[C@@H]1C#N	70662461	571727002	/nfs/dbraw/zinc/72/70/02/571727002.db2.gz	QQHGPTSSVSMWLX-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
CN(C)C(=O)CC[N@@H+]1CCC[C@@H]1C#N	70662306	571727389	/nfs/dbraw/zinc/72/73/89/571727389.db2.gz	AIOYWQHIRHTYGI-SECBINFHSA-N	1	2	195.266	0.453	10	30		ACEELO
CN(C)C(=O)CC[N@H+]1CCC[C@@H]1C#N	70662306	571727390	/nfs/dbraw/zinc/72/73/90/571727390.db2.gz	AIOYWQHIRHTYGI-SECBINFHSA-N	1	2	195.266	0.453	10	30		ACEELO
CNC(=O)CCC[N@H+]1CCC[C@H]1C#N	70662466	571727932	/nfs/dbraw/zinc/72/79/32/571727932.db2.gz	MKCKECWAGJBXPO-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
N#C[C@H]1CCC[N@H+]1[C@H]1CCC[C@@H]1O	70662455	571727504	/nfs/dbraw/zinc/72/75/04/571727504.db2.gz	KAVVDNBWEKMBEB-UTLUCORTSA-N	1	2	180.251	0.888	10	30		ACEELO
N#C[C@H]1CCC[N@@H+]1[C@H]1CCC[C@@H]1O	70662455	571727510	/nfs/dbraw/zinc/72/75/10/571727510.db2.gz	KAVVDNBWEKMBEB-UTLUCORTSA-N	1	2	180.251	0.888	10	30		ACEELO
N#C[C@H]1CCC[N@H+]1[C@@H]1CCC[C@H]1O	70662454	571727614	/nfs/dbraw/zinc/72/76/14/571727614.db2.gz	KAVVDNBWEKMBEB-OPRDCNLKSA-N	1	2	180.251	0.888	10	30		ACEELO
N#C[C@H]1CCC[N@@H+]1[C@@H]1CCC[C@H]1O	70662454	571727619	/nfs/dbraw/zinc/72/76/19/571727619.db2.gz	KAVVDNBWEKMBEB-OPRDCNLKSA-N	1	2	180.251	0.888	10	30		ACEELO
N#C[C@H]1CCC[N@H+]1CCCCO	70662413	571727649	/nfs/dbraw/zinc/72/76/49/571727649.db2.gz	JDZMGSSWRHRPJS-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
N#C[C@H]1CCC[N@@H+]1CCCCO	70662413	571727653	/nfs/dbraw/zinc/72/76/53/571727653.db2.gz	JDZMGSSWRHRPJS-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
N#C[C@H]1CCC[N@H+]1[C@@H]1CCC[C@@H]1O	70662456	571727878	/nfs/dbraw/zinc/72/78/78/571727878.db2.gz	KAVVDNBWEKMBEB-BBBLOLIVSA-N	1	2	180.251	0.888	10	30		ACEELO
N#C[C@H]1CCC[N@@H+]1[C@@H]1CCC[C@@H]1O	70662456	571727879	/nfs/dbraw/zinc/72/78/79/571727879.db2.gz	KAVVDNBWEKMBEB-BBBLOLIVSA-N	1	2	180.251	0.888	10	30		ACEELO
CNC(=O)CCC[N@@H+]1CCC[C@H]1C#N	70662466	571727929	/nfs/dbraw/zinc/72/79/29/571727929.db2.gz	MKCKECWAGJBXPO-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
N#C[C@H]1CCC[N@H+]1[C@H]1CCC[C@H]1O	70662453	571728169	/nfs/dbraw/zinc/72/81/69/571728169.db2.gz	KAVVDNBWEKMBEB-KXUCPTDWSA-N	1	2	180.251	0.888	10	30		ACEELO
N#C[C@H]1CCC[N@@H+]1[C@H]1CCC[C@H]1O	70662453	571728171	/nfs/dbraw/zinc/72/81/71/571728171.db2.gz	KAVVDNBWEKMBEB-KXUCPTDWSA-N	1	2	180.251	0.888	10	30		ACEELO
Cc1ccn(CCC/C(N)=[NH+]/O)n1	70685450	571730704	/nfs/dbraw/zinc/73/07/04/571730704.db2.gz	HVPHLJJXPZWUOV-UHFFFAOYSA-N	1	2	182.227	0.718	10	30		ACEELO
Cc1ccnn1CCC/C(N)=[NH+]/O	70685465	571731030	/nfs/dbraw/zinc/73/10/30/571731030.db2.gz	CPCDTVAOWFQQAG-UHFFFAOYSA-N	1	2	182.227	0.718	10	30		ACEELO
COCC[N@H+](CCC#N)C[C@@H]1CO1	70843135	571732010	/nfs/dbraw/zinc/73/20/10/571732010.db2.gz	UXNHSEIWUADYJU-SECBINFHSA-N	1	2	184.239	0.247	10	30		ACEELO
COCC[N@@H+](CCC#N)C[C@@H]1CO1	70843135	571732012	/nfs/dbraw/zinc/73/20/12/571732012.db2.gz	UXNHSEIWUADYJU-SECBINFHSA-N	1	2	184.239	0.247	10	30		ACEELO
COCC[N@H+](CCC#N)C[C@H]1CO1	70843140	571732618	/nfs/dbraw/zinc/73/26/18/571732618.db2.gz	UXNHSEIWUADYJU-VIFPVBQESA-N	1	2	184.239	0.247	10	30		ACEELO
COCC[N@@H+](CCC#N)C[C@H]1CO1	70843140	571732621	/nfs/dbraw/zinc/73/26/21/571732621.db2.gz	UXNHSEIWUADYJU-VIFPVBQESA-N	1	2	184.239	0.247	10	30		ACEELO
CC[C@@H](C#N)NCc1[nH+]ccn1C	70853142	571732923	/nfs/dbraw/zinc/73/29/23/571732923.db2.gz	JLOPGBMUQBWNMI-QMMMGPOBSA-N	1	2	178.239	0.812	10	30		ACEELO
COCC[N@@H+](CCC#N)CCC=O	70844926	571733242	/nfs/dbraw/zinc/73/32/42/571733242.db2.gz	YTRMNAUDVDIVNM-UHFFFAOYSA-N	1	2	184.239	0.437	10	30		ACEELO
COCC[N@H+](CCC#N)CCC=O	70844926	571733244	/nfs/dbraw/zinc/73/32/44/571733244.db2.gz	YTRMNAUDVDIVNM-UHFFFAOYSA-N	1	2	184.239	0.437	10	30		ACEELO
COCC[N@H+](CCC#N)CCC(C)=O	70844824	571734233	/nfs/dbraw/zinc/73/42/33/571734233.db2.gz	KOVFSPTYODNXJV-UHFFFAOYSA-N	1	2	198.266	0.828	10	30		ACEELO
COCC[N@@H+](CCC#N)CCC(C)=O	70844824	571734236	/nfs/dbraw/zinc/73/42/36/571734236.db2.gz	KOVFSPTYODNXJV-UHFFFAOYSA-N	1	2	198.266	0.828	10	30		ACEELO
CC[C@H](C#N)NCc1[nH+]ccn1C	70853147	571734324	/nfs/dbraw/zinc/73/43/24/571734324.db2.gz	JLOPGBMUQBWNMI-MRVPVSSYSA-N	1	2	178.239	0.812	10	30		ACEELO
N#Cc1occ2c1C[NH2+]C2	24408372	571735362	/nfs/dbraw/zinc/73/53/62/571735362.db2.gz	SXDJLPONYCHWHK-UHFFFAOYSA-N	1	2	134.138	0.754	10	30		ACEELO
N#C[C@@H]1CCc2[nH+]c[nH]c21	24411233	571737055	/nfs/dbraw/zinc/73/70/55/571737055.db2.gz	IQYGFBCZRPUIMO-YFKPBYRVSA-N	1	2	133.154	0.963	10	30		ACEELO
N#C[C@H]1CCc2[nH+]c[nH]c21	24411235	571737344	/nfs/dbraw/zinc/73/73/44/571737344.db2.gz	IQYGFBCZRPUIMO-RXMQYKEDSA-N	1	2	133.154	0.963	10	30		ACEELO
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CC[C@H](CC#N)[N@H+]1CCC[C@H]1C(N)=O	252434393	571836689	/nfs/dbraw/zinc/83/66/89/571836689.db2.gz	PBMRUKLIKGDUNA-BDAKNGLRSA-N	1	2	195.266	0.628	10	30		ACEELO
COC(C)(C)CCOC[C@@H]([NH3+])C#N	234637422	571838085	/nfs/dbraw/zinc/83/80/85/571838085.db2.gz	XBCDIHREXPWORI-QMMMGPOBSA-N	1	2	186.255	0.669	10	30		ACEELO
N#CCCC[NH+]1CCN(C=O)CC1	143813082	571840829	/nfs/dbraw/zinc/84/08/29/571840829.db2.gz	WSHMEQYLDZNNFU-UHFFFAOYSA-N	1	2	181.239	0.064	10	30		ACEELO
C#CCC[N@@H+](C)Cc1cnns1	400021203	571843356	/nfs/dbraw/zinc/84/33/56/571843356.db2.gz	MXVGWJOZNLJAHQ-UHFFFAOYSA-N	1	2	181.264	0.993	10	30		ACEELO
C#CCC[N@H+](C)Cc1cnns1	400021203	571843358	/nfs/dbraw/zinc/84/33/58/571843358.db2.gz	MXVGWJOZNLJAHQ-UHFFFAOYSA-N	1	2	181.264	0.993	10	30		ACEELO
COCC[NH2+]C[C@@H](C#N)C(F)(F)F	234640879	571843796	/nfs/dbraw/zinc/84/37/96/571843796.db2.gz	RAGPQZSFGKPTFI-ZCFIWIBFSA-N	1	2	196.172	0.924	10	30		ACEELO
CNC(=O)c1cccc(/C=[NH+]/C)c1O	38312694	571845251	/nfs/dbraw/zinc/84/52/51/571845251.db2.gz	PZWYZPZDDVPCIN-IZZDOVSWSA-N	1	2	192.218	0.801	10	30		ACEELO
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CNC(N[C@H](C)CC1CCCC1)=[NH+]N	712584360	571846923	/nfs/dbraw/zinc/84/69/23/571846923.db2.gz	OAWNLNRBAOKBJR-MRVPVSSYSA-N	1	2	198.314	0.994	10	30		ACEELO
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COCC[NH2+]C[C@H](C#N)C(F)(F)F	234647756	571850868	/nfs/dbraw/zinc/85/08/68/571850868.db2.gz	RAGPQZSFGKPTFI-LURJTMIESA-N	1	2	196.172	0.924	10	30		ACEELO
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CC[C@@H]1COCCN1[C@@H](C)[C@H]([NH3+])C#N	710999176	571852556	/nfs/dbraw/zinc/85/25/56/571852556.db2.gz	JSLJBVZCBFRVQC-IVZWLZJFSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@@](C#N)([NH2+]CCCO)[C@@H]1CCOC1	229649664	571852867	/nfs/dbraw/zinc/85/28/67/571852867.db2.gz	LUCRIVGVYLPIQA-ZJUUUORDSA-N	1	2	198.266	0.277	10	30		ACEELO
CC[C@@H]1COCCN1[C@H](C)[C@H]([NH3+])C#N	710999178	571853587	/nfs/dbraw/zinc/85/35/87/571853587.db2.gz	JSLJBVZCBFRVQC-OPRDCNLKSA-N	1	2	197.282	0.337	10	30		ACEELO
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C=C[C@@H]([NH2+]CC1CC1)C(=O)OC	301044034	571858124	/nfs/dbraw/zinc/85/81/24/571858124.db2.gz	LZMJYTCBISHBFT-MRVPVSSYSA-N	1	2	169.224	0.714	10	30		ACEELO
C=C[C@H]([NH2+]CC1CC1)C(=O)OC	301044035	571858249	/nfs/dbraw/zinc/85/82/49/571858249.db2.gz	LZMJYTCBISHBFT-QMMMGPOBSA-N	1	2	169.224	0.714	10	30		ACEELO
C=C[C@@H]([NH2+]CC1CC(O)C1)C(=O)OC	301044694	571860782	/nfs/dbraw/zinc/86/07/82/571860782.db2.gz	MSJGTAQPQFXEDY-AMDVSUOASA-N	1	2	199.250	0.075	10	30		ACEELO
C=C[C@H]([NH2+]CC1CC(O)C1)C(=O)OC	301044695	571861198	/nfs/dbraw/zinc/86/11/98/571861198.db2.gz	MSJGTAQPQFXEDY-HACHORDNSA-N	1	2	199.250	0.075	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+](C)C1CC1	301044341	571862121	/nfs/dbraw/zinc/86/21/21/571862121.db2.gz	MJHSJLGSFKLOFO-MRVPVSSYSA-N	1	2	169.224	0.808	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+](C)C1CC1	301044341	571862122	/nfs/dbraw/zinc/86/21/22/571862122.db2.gz	MJHSJLGSFKLOFO-MRVPVSSYSA-N	1	2	169.224	0.808	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@H+](C)C1CC1	301044342	571864048	/nfs/dbraw/zinc/86/40/48/571864048.db2.gz	MJHSJLGSFKLOFO-QMMMGPOBSA-N	1	2	169.224	0.808	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@@H+](C)C1CC1	301044342	571864050	/nfs/dbraw/zinc/86/40/50/571864050.db2.gz	MJHSJLGSFKLOFO-QMMMGPOBSA-N	1	2	169.224	0.808	10	30		ACEELO
C=C[C@@H]([NH2+]C1CCC1)C(=O)OC	301045311	571864825	/nfs/dbraw/zinc/86/48/25/571864825.db2.gz	NKXFUHMBQSRSFK-MRVPVSSYSA-N	1	2	169.224	0.856	10	30		ACEELO
C=CC[C@@H]1[NH2+]CCCOC1=O	139027181	571866118	/nfs/dbraw/zinc/86/61/18/571866118.db2.gz	DJODNBPHRUTQFG-ZETCQYMHSA-N	1	2	155.197	0.468	10	30		ACEELO
C=C[C@H]([NH2+]C1CCC1)C(=O)OC	301045312	571866195	/nfs/dbraw/zinc/86/61/95/571866195.db2.gz	NKXFUHMBQSRSFK-QMMMGPOBSA-N	1	2	169.224	0.856	10	30		ACEELO
C=CC[C@H]1[NH2+]CCCOC1=O	139027090	571867143	/nfs/dbraw/zinc/86/71/43/571867143.db2.gz	DJODNBPHRUTQFG-SSDOTTSWSA-N	1	2	155.197	0.468	10	30		ACEELO
C=C[C@@H]([NH2+]C1CCOCC1)C(=O)OC	301048471	571872575	/nfs/dbraw/zinc/87/25/75/571872575.db2.gz	QMZURSGCHHURFC-SECBINFHSA-N	1	2	199.250	0.483	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+](C)[C@@H]1CCOC1	301047228	571873042	/nfs/dbraw/zinc/87/30/42/571873042.db2.gz	PIEKABZLRLNFHG-RKDXNWHRSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+](C)[C@@H]1CCOC1	301047228	571873044	/nfs/dbraw/zinc/87/30/44/571873044.db2.gz	PIEKABZLRLNFHG-RKDXNWHRSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@H+](C)[C@@H]1CCOC1	301047220	571873403	/nfs/dbraw/zinc/87/34/03/571873403.db2.gz	PIEKABZLRLNFHG-BDAKNGLRSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@@H+](C)[C@@H]1CCOC1	301047220	571873408	/nfs/dbraw/zinc/87/34/08/571873408.db2.gz	PIEKABZLRLNFHG-BDAKNGLRSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@H+](C)[C@H]1CCOC1	301047225	571873574	/nfs/dbraw/zinc/87/35/74/571873574.db2.gz	PIEKABZLRLNFHG-IUCAKERBSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@@H+](C)[C@H]1CCOC1	301047225	571873577	/nfs/dbraw/zinc/87/35/77/571873577.db2.gz	PIEKABZLRLNFHG-IUCAKERBSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@H]([NH2+]C1CCOCC1)C(=O)OC	301048472	571874584	/nfs/dbraw/zinc/87/45/84/571874584.db2.gz	QMZURSGCHHURFC-VIFPVBQESA-N	1	2	199.250	0.483	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+](C)[C@H]1CCOC1	301047222	571874956	/nfs/dbraw/zinc/87/49/56/571874956.db2.gz	PIEKABZLRLNFHG-DTWKUNHWSA-N	1	2	199.250	0.435	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+](C)[C@H]1CCOC1	301047222	571874959	/nfs/dbraw/zinc/87/49/59/571874959.db2.gz	PIEKABZLRLNFHG-DTWKUNHWSA-N	1	2	199.250	0.435	10	30		ACEELO
C[C@H]([NH3+])C(=O)c1ccc(O)c(C#N)c1	214590777	571875561	/nfs/dbraw/zinc/87/55/61/571875561.db2.gz	UYJZVWVIOVRWAE-LURJTMIESA-N	1	2	190.202	0.794	10	30		ACEELO
N#Cc1cc(C(=O)CC[NH3+])ccc1O	214590567	571876239	/nfs/dbraw/zinc/87/62/39/571876239.db2.gz	NVQQNRHJLNKAQB-UHFFFAOYSA-N	1	2	190.202	0.795	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@H](CO)C1	47916349	571878778	/nfs/dbraw/zinc/87/87/78/571878778.db2.gz	ASJATJNKAQELNV-BDAKNGLRSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@H](CO)C1	47916349	571878780	/nfs/dbraw/zinc/87/87/80/571878780.db2.gz	ASJATJNKAQELNV-BDAKNGLRSA-N	1	2	168.240	0.603	10	30		ACEELO
C[NH2+]CC(=O)c1ccc(O)c(C#N)c1	214590486	571876820	/nfs/dbraw/zinc/87/68/20/571876820.db2.gz	FNFMBFDQNWHVST-UHFFFAOYSA-N	1	2	190.202	0.666	10	30		ACEELO
C[C@@H]([NH3+])C(=O)c1ccc(O)c(C#N)c1	214590840	571877535	/nfs/dbraw/zinc/87/75/35/571877535.db2.gz	UYJZVWVIOVRWAE-ZCFIWIBFSA-N	1	2	190.202	0.794	10	30		ACEELO
CC(=O)OC/C=C\C[C@H]([NH3+])C#N	210539731	571878214	/nfs/dbraw/zinc/87/82/14/571878214.db2.gz	ULKNDNBHIVMFKF-KZUAUGPASA-N	1	2	168.196	0.347	10	30		ACEELO
CC(=O)OC/C=C\C[C@@H]([NH3+])C#N	210539760	571878611	/nfs/dbraw/zinc/87/86/11/571878611.db2.gz	ULKNDNBHIVMFKF-YAJNLLPGSA-N	1	2	168.196	0.347	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@H](CO)C1	47916347	571879010	/nfs/dbraw/zinc/87/90/10/571879010.db2.gz	ASJATJNKAQELNV-IUCAKERBSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@H](CO)C1	47916347	571879012	/nfs/dbraw/zinc/87/90/12/571879012.db2.gz	ASJATJNKAQELNV-IUCAKERBSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@]1(Cn2cc[nH+]c2)CO1	39078370	571880420	/nfs/dbraw/zinc/88/04/20/571880420.db2.gz	HDFSHIFSJBHHDA-ZETCQYMHSA-N	1	2	138.170	0.672	10	30		ACEELO
COC[C@H]1CC[N@@H+]([C@@H](C)C#N)C1	81063660	571880728	/nfs/dbraw/zinc/88/07/28/571880728.db2.gz	VRKSHVOYEHNTGV-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H]1CC[N@H+]([C@@H](C)C#N)C1	81063660	571880731	/nfs/dbraw/zinc/88/07/31/571880731.db2.gz	VRKSHVOYEHNTGV-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H]1CC[N@@H+]([C@H](C)C#N)C1	81063665	571881684	/nfs/dbraw/zinc/88/16/84/571881684.db2.gz	VRKSHVOYEHNTGV-BDAKNGLRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H]1CC[N@H+]([C@H](C)C#N)C1	81063665	571881687	/nfs/dbraw/zinc/88/16/87/571881687.db2.gz	VRKSHVOYEHNTGV-BDAKNGLRSA-N	1	2	168.240	0.867	10	30		ACEELO
C[C@@]1(Cn2cc[nH+]c2)CO1	39078371	571881286	/nfs/dbraw/zinc/88/12/86/571881286.db2.gz	HDFSHIFSJBHHDA-SSDOTTSWSA-N	1	2	138.170	0.672	10	30		ACEELO
CN[C@](C)(C#N)C[N@@H+]1CC[C@H](OC)C1	300043893	571885122	/nfs/dbraw/zinc/88/51/22/571885122.db2.gz	ZVYYXRAYFDJPCL-VHSXEESVSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@](C)(C#N)C[N@H+]1CC[C@H](OC)C1	300043893	571885127	/nfs/dbraw/zinc/88/51/27/571885127.db2.gz	ZVYYXRAYFDJPCL-VHSXEESVSA-N	1	2	197.282	0.209	10	30		ACEELO
C#CCNC[C@H](C)[N@@H+]1CC[C@H](OC)C1	300045662	571886678	/nfs/dbraw/zinc/88/66/78/571886678.db2.gz	NBDKEJQGAJNARN-QWRGUYRKSA-N	1	2	196.294	0.318	10	30		ACEELO
C#CCNC[C@H](C)[N@H+]1CC[C@H](OC)C1	300045662	571886683	/nfs/dbraw/zinc/88/66/83/571886683.db2.gz	NBDKEJQGAJNARN-QWRGUYRKSA-N	1	2	196.294	0.318	10	30		ACEELO
CO[C@@H]1C[NH+](C[C@@H](C)C#N)C[C@H]1OC	300043155	571887095	/nfs/dbraw/zinc/88/70/95/571887095.db2.gz	VEONXACPNFIRGY-IVZWLZJFSA-N	1	2	198.266	0.492	10	30		ACEELO
CO[C@@H]1C[NH+]([C@@H](C)CC#N)C[C@H]1OC	300042734	571886955	/nfs/dbraw/zinc/88/69/55/571886955.db2.gz	RNZCYZKMXRKTRO-IVZWLZJFSA-N	1	2	198.266	0.634	10	30		ACEELO
C#CCNC[C@@H](C)[N@@H+]1CC[C@H](OC)C1	300045661	571887196	/nfs/dbraw/zinc/88/71/96/571887196.db2.gz	NBDKEJQGAJNARN-MNOVXSKESA-N	1	2	196.294	0.318	10	30		ACEELO
C#CCNC[C@@H](C)[N@H+]1CC[C@H](OC)C1	300045661	571887198	/nfs/dbraw/zinc/88/71/98/571887198.db2.gz	NBDKEJQGAJNARN-MNOVXSKESA-N	1	2	196.294	0.318	10	30		ACEELO
CO[C@@H]1C[NH+](C[C@H](C)C#N)C[C@H]1OC	300043156	571887384	/nfs/dbraw/zinc/88/73/84/571887384.db2.gz	VEONXACPNFIRGY-OPRDCNLKSA-N	1	2	198.266	0.492	10	30		ACEELO
CC#CC[NH+]1CC(O)(C2CC2)C1	84377237	571887426	/nfs/dbraw/zinc/88/74/26/571887426.db2.gz	IJPGRDUZDCQWAZ-UHFFFAOYSA-N	1	2	165.236	0.466	10	30		ACEELO
CO[C@@H]1C[NH+]([C@H](C)CC#N)C[C@H]1OC	300042735	571887632	/nfs/dbraw/zinc/88/76/32/571887632.db2.gz	RNZCYZKMXRKTRO-OPRDCNLKSA-N	1	2	198.266	0.634	10	30		ACEELO
C[NH+](C)C1(C#N)C2C3C2C2C3C21	39111737	571890207	/nfs/dbraw/zinc/89/02/07/571890207.db2.gz	LOXDYZMCZOVTDP-UHFFFAOYSA-N	1	2	160.220	0.562	10	30		ACEELO
C=CCOC(=O)[C@@H]([NH2+]C)C(C)(C)O	34599504	571893543	/nfs/dbraw/zinc/89/35/43/571893543.db2.gz	VJBKDCZUHJCLDW-SSDOTTSWSA-N	1	2	187.239	0.075	10	30		ACEELO
COC[C@@H]1CCC[N@H+](C[C@H](N)C#N)C1	300057591	571894288	/nfs/dbraw/zinc/89/42/88/571894288.db2.gz	QROHSEVJCZTHKH-NXEZZACHSA-N	1	2	197.282	0.196	10	30		ACEELO
COC[C@@H]1CCC[N@@H+](C[C@H](N)C#N)C1	300057591	571894290	/nfs/dbraw/zinc/89/42/90/571894290.db2.gz	QROHSEVJCZTHKH-NXEZZACHSA-N	1	2	197.282	0.196	10	30		ACEELO
COC[C@H]1CCC[N@H+](C[C@H](N)C#N)C1	300057592	571895211	/nfs/dbraw/zinc/89/52/11/571895211.db2.gz	QROHSEVJCZTHKH-VHSXEESVSA-N	1	2	197.282	0.196	10	30		ACEELO
COC[C@H]1CCC[N@@H+](C[C@H](N)C#N)C1	300057592	571895214	/nfs/dbraw/zinc/89/52/14/571895214.db2.gz	QROHSEVJCZTHKH-VHSXEESVSA-N	1	2	197.282	0.196	10	30		ACEELO
CN(C)c1ccccc1N/C(N)=[NH+]/O	234260248	571897989	/nfs/dbraw/zinc/89/79/89/571897989.db2.gz	OJAMOPZPYJKQLC-UHFFFAOYSA-N	1	2	194.238	0.868	10	30		ACEELO
C=CC(=O)Cc1[nH]cc[nH+]1	39132622	571901533	/nfs/dbraw/zinc/90/15/33/571901533.db2.gz	ARINMKIWYIOVSS-UHFFFAOYSA-N	1	2	136.154	0.707	10	30		ACEELO
C[C@H](CC#N)[NH2+]Cc1ccncn1	235431931	571905772	/nfs/dbraw/zinc/90/57/72/571905772.db2.gz	SMBVFUCULXOVTE-MRVPVSSYSA-N	1	2	176.223	0.868	10	30		ACEELO
C=C[C@@H]([NH2+]CCn1cc[nH+]c1)C(=O)[O-]	300768467	571906075	/nfs/dbraw/zinc/90/60/75/571906075.db2.gz	AIZLYHLHYKKQOM-MRVPVSSYSA-N	1	2	195.222	0.112	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+](C)[C@H](C)CO	300769168	571906161	/nfs/dbraw/zinc/90/61/61/571906161.db2.gz	AMZAPRIFKZRXPA-HTQZYQBOSA-N	1	2	187.239	0.027	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+](C)[C@H](C)CO	300769168	571906166	/nfs/dbraw/zinc/90/61/66/571906166.db2.gz	AMZAPRIFKZRXPA-HTQZYQBOSA-N	1	2	187.239	0.027	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@H+](C)[C@@H](C)CO	300769174	571906253	/nfs/dbraw/zinc/90/62/53/571906253.db2.gz	AMZAPRIFKZRXPA-YUMQZZPRSA-N	1	2	187.239	0.027	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@@H+](C)[C@@H](C)CO	300769174	571906256	/nfs/dbraw/zinc/90/62/56/571906256.db2.gz	AMZAPRIFKZRXPA-YUMQZZPRSA-N	1	2	187.239	0.027	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@H+](C)[C@H](C)CO	300769172	571906490	/nfs/dbraw/zinc/90/64/90/571906490.db2.gz	AMZAPRIFKZRXPA-SFYZADRCSA-N	1	2	187.239	0.027	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@@H+](C)[C@H](C)CO	300769172	571906491	/nfs/dbraw/zinc/90/64/91/571906491.db2.gz	AMZAPRIFKZRXPA-SFYZADRCSA-N	1	2	187.239	0.027	10	30		ACEELO
C[C@H](CC#N)[NH2+]Cc1cccnn1	235431900	571907162	/nfs/dbraw/zinc/90/71/62/571907162.db2.gz	FPZKZNMVNODWCO-MRVPVSSYSA-N	1	2	176.223	0.868	10	30		ACEELO
C#CC[C@@H](C)[NH2+]Cc1noc(C)n1	235437760	571908438	/nfs/dbraw/zinc/90/84/38/571908438.db2.gz	RPVILQNTVXZJKV-SSDOTTSWSA-N	1	2	179.223	0.879	10	30		ACEELO
C=C[C@@H]([NH2+]CC(C)C)C(=O)OC	300770623	571908496	/nfs/dbraw/zinc/90/84/96/571908496.db2.gz	AZPSUYDGEYYTHC-MRVPVSSYSA-N	1	2	171.240	0.960	10	30		ACEELO
C=C[C@H]([NH2+]CC(C)C)C(=O)OC	300770624	571909604	/nfs/dbraw/zinc/90/96/04/571909604.db2.gz	AZPSUYDGEYYTHC-QMMMGPOBSA-N	1	2	171.240	0.960	10	30		ACEELO
C[N@@H+]1CCC(=O)[C@@H](CCC#N)C1	39220950	571911916	/nfs/dbraw/zinc/91/19/16/571911916.db2.gz	ZYLSTAREYVXMKE-QMMMGPOBSA-N	1	2	166.224	0.811	10	30		ACEELO
C[N@H+]1CCC(=O)[C@@H](CCC#N)C1	39220950	571911918	/nfs/dbraw/zinc/91/19/18/571911918.db2.gz	ZYLSTAREYVXMKE-QMMMGPOBSA-N	1	2	166.224	0.811	10	30		ACEELO
C[N@@H+]1CCC(=O)[C@H](CCC#N)C1	39220948	571912975	/nfs/dbraw/zinc/91/29/75/571912975.db2.gz	ZYLSTAREYVXMKE-MRVPVSSYSA-N	1	2	166.224	0.811	10	30		ACEELO
C[N@H+]1CCC(=O)[C@H](CCC#N)C1	39220948	571912977	/nfs/dbraw/zinc/91/29/77/571912977.db2.gz	ZYLSTAREYVXMKE-MRVPVSSYSA-N	1	2	166.224	0.811	10	30		ACEELO
C[C@@H](C#N)C[NH2+]Cc1cccnn1	235453861	571913451	/nfs/dbraw/zinc/91/34/51/571913451.db2.gz	SNDPLZWDKQDMLE-QMMMGPOBSA-N	1	2	176.223	0.726	10	30		ACEELO
CCN[C@@H](C#N)C[N@@H+]1C[C@@H]2CC[C@H]1C2	687729211	571915702	/nfs/dbraw/zinc/91/57/02/571915702.db2.gz	LAEDPHSUTCIFMY-VWYCJHECSA-N	1	2	193.294	0.972	10	30		ACEELO
CCN[C@@H](C#N)C[N@H+]1C[C@@H]2CC[C@H]1C2	687729211	571915704	/nfs/dbraw/zinc/91/57/04/571915704.db2.gz	LAEDPHSUTCIFMY-VWYCJHECSA-N	1	2	193.294	0.972	10	30		ACEELO
CCN[C@H](C#N)C[N@@H+]1C[C@@H]2CC[C@H]1C2	687729210	571917038	/nfs/dbraw/zinc/91/70/38/571917038.db2.gz	LAEDPHSUTCIFMY-MXWKQRLJSA-N	1	2	193.294	0.972	10	30		ACEELO
CCN[C@H](C#N)C[N@H+]1C[C@@H]2CC[C@H]1C2	687729210	571917039	/nfs/dbraw/zinc/91/70/39/571917039.db2.gz	LAEDPHSUTCIFMY-MXWKQRLJSA-N	1	2	193.294	0.972	10	30		ACEELO
COC[C@H]1CCC[N@H+](C[C@@H](N)C#N)C1	234735781	571917518	/nfs/dbraw/zinc/91/75/18/571917518.db2.gz	QROHSEVJCZTHKH-UWVGGRQHSA-N	1	2	197.282	0.196	10	30		ACEELO
COC[C@H]1CCC[N@@H+](C[C@@H](N)C#N)C1	234735781	571917520	/nfs/dbraw/zinc/91/75/20/571917520.db2.gz	QROHSEVJCZTHKH-UWVGGRQHSA-N	1	2	197.282	0.196	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)CCCO	300775481	571918138	/nfs/dbraw/zinc/91/81/38/571918138.db2.gz	SJZCSJWIUUEGES-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)CCCO	300775481	571918139	/nfs/dbraw/zinc/91/81/39/571918139.db2.gz	SJZCSJWIUUEGES-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
COC[C@@H]1CCC[N@H+](C[C@@H](N)C#N)C1	234735785	571918444	/nfs/dbraw/zinc/91/84/44/571918444.db2.gz	QROHSEVJCZTHKH-ZJUUUORDSA-N	1	2	197.282	0.196	10	30		ACEELO
COC[C@@H]1CCC[N@@H+](C[C@@H](N)C#N)C1	234735785	571918447	/nfs/dbraw/zinc/91/84/47/571918447.db2.gz	QROHSEVJCZTHKH-ZJUUUORDSA-N	1	2	197.282	0.196	10	30		ACEELO
CN(C)/C=[NH+]/c1nccnc1C#N	39268617	571919651	/nfs/dbraw/zinc/91/96/51/571919651.db2.gz	BABGMLBFCAVOAY-WUXMJOGZSA-N	1	2	175.195	0.570	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)CCCO	300775483	571919820	/nfs/dbraw/zinc/91/98/20/571919820.db2.gz	SJZCSJWIUUEGES-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)CCCO	300775483	571919821	/nfs/dbraw/zinc/91/98/21/571919821.db2.gz	SJZCSJWIUUEGES-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
C#CC[N@@H+](C)Cc1[nH]cnc1C	687729580	571921535	/nfs/dbraw/zinc/92/15/35/571921535.db2.gz	BURAXPFQBIFOSR-UHFFFAOYSA-N	1	2	163.224	0.783	10	30		ACEELO
C#CC[N@H+](C)Cc1[nH]cnc1C	687729580	571921538	/nfs/dbraw/zinc/92/15/38/571921538.db2.gz	BURAXPFQBIFOSR-UHFFFAOYSA-N	1	2	163.224	0.783	10	30		ACEELO
C[C@H](CO)[NH2+]C[C@@H](C#N)C(F)(F)F	235490858	571922814	/nfs/dbraw/zinc/92/28/14/571922814.db2.gz	TUEDJVPTFLEUKR-PHDIDXHHSA-N	1	2	196.172	0.659	10	30		ACEELO
C[C@H](CO)[NH2+]C[C@H](C#N)C(F)(F)F	235491386	571925746	/nfs/dbraw/zinc/92/57/46/571925746.db2.gz	TUEDJVPTFLEUKR-RITPCOANSA-N	1	2	196.172	0.659	10	30		ACEELO
N#CNC1=NCCCc2[nH+]ccn21	39474869	571929126	/nfs/dbraw/zinc/92/91/26/571929126.db2.gz	RNEGTVLWTBKSNT-UHFFFAOYSA-N	1	2	175.195	0.104	10	30		ACEELO
Cc1cn2c([nH+]1)CCCN=C2NC#N	39474870	571929866	/nfs/dbraw/zinc/92/98/66/571929866.db2.gz	YZWUWCDUTFWDOC-UHFFFAOYSA-N	1	2	189.222	0.413	10	30		ACEELO
CSC(=NCc1[nH]cc[nH+]1)NC#N	39474863	571930930	/nfs/dbraw/zinc/93/09/30/571930930.db2.gz	LGRPNRNIFMEGRA-UHFFFAOYSA-N	1	2	195.251	0.699	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC[C@H]1CCOC1	235505141	571936102	/nfs/dbraw/zinc/93/61/02/571936102.db2.gz	VOBWVHOHFUFQSA-IUCAKERBSA-N	1	2	168.240	0.915	10	30		ACEELO
CCOC(=O)C[NH2+]CCS	39630804	571936659	/nfs/dbraw/zinc/93/66/59/571936659.db2.gz	VJOOJSJZNRVCPH-UHFFFAOYSA-N	1	2	163.242	0.069	10	30		ACEELO
C=CCN(C)c1cc(N)[nH+]c(N)n1	234276628	571937204	/nfs/dbraw/zinc/93/72/04/571937204.db2.gz	PYRFBLPADMKKKE-UHFFFAOYSA-N	1	2	179.227	0.263	10	30		ACEELO
C=CCN(C)c1cc(N)nc(N)[nH+]1	234276628	571937209	/nfs/dbraw/zinc/93/72/09/571937209.db2.gz	PYRFBLPADMKKKE-UHFFFAOYSA-N	1	2	179.227	0.263	10	30		ACEELO
Nc1ccc(C=Nn2cncn2)c[nH+]1	308489089	571937376	/nfs/dbraw/zinc/93/73/76/571937376.db2.gz	AYDBPHTVLSIMPU-UHFFFAOYSA-N	1	2	188.194	0.138	10	30		ACEELO
CO[C@@H](C)Cn1cccc1/C(N)=[NH+]/O	124385594	571937777	/nfs/dbraw/zinc/93/77/77/571937777.db2.gz	YHFHTYDZJCUQNH-ZETCQYMHSA-N	1	2	197.238	0.618	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)CC[C@@H](C)O	219762187	571938991	/nfs/dbraw/zinc/93/89/91/571938991.db2.gz	NEQPNPYXELYXCJ-BDAKNGLRSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)CC[C@@H](C)O	219762187	571938997	/nfs/dbraw/zinc/93/89/97/571938997.db2.gz	NEQPNPYXELYXCJ-BDAKNGLRSA-N	1	2	170.256	0.991	10	30		ACEELO
Nc1[nH+]cccc1C=Nn1cncn1	308498221	571939173	/nfs/dbraw/zinc/93/91/73/571939173.db2.gz	FEYLMHMVAXUFHH-UHFFFAOYSA-N	1	2	188.194	0.138	10	30		ACEELO
C=C(C)CN(C)c1cc(N)[nH+]c(N)n1	234291177	571940834	/nfs/dbraw/zinc/94/08/34/571940834.db2.gz	NWJRWBAKZFPLNO-UHFFFAOYSA-N	1	2	193.254	0.653	10	30		ACEELO
C=C(C)CN(C)c1cc(N)nc(N)[nH+]1	234291177	571940837	/nfs/dbraw/zinc/94/08/37/571940837.db2.gz	NWJRWBAKZFPLNO-UHFFFAOYSA-N	1	2	193.254	0.653	10	30		ACEELO
C=C[C@H](C)[NH2+]Cc1ncn(C)n1	235511911	571941446	/nfs/dbraw/zinc/94/14/46/571941446.db2.gz	WOOFOIJHQGEUIE-ZETCQYMHSA-N	1	2	166.228	0.479	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC[C@@H]1CCOC1	235503367	571941464	/nfs/dbraw/zinc/94/14/64/571941464.db2.gz	VOBWVHOHFUFQSA-DTWKUNHWSA-N	1	2	168.240	0.915	10	30		ACEELO
COCCC1(C[NH2+]CC#N)CC1	234768847	571941522	/nfs/dbraw/zinc/94/15/22/571941522.db2.gz	HMZFHPAVUNJVQN-UHFFFAOYSA-N	1	2	168.240	0.916	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@](C)(O)C1	252877513	571941741	/nfs/dbraw/zinc/94/17/41/571941741.db2.gz	WSOLUGAMVADNIV-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@](C)(O)C1	252877513	571941744	/nfs/dbraw/zinc/94/17/44/571941744.db2.gz	WSOLUGAMVADNIV-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
COCCCCC[NH2+]CC#N	234764683	571942262	/nfs/dbraw/zinc/94/22/62/571942262.db2.gz	CIXWDPVLVCVLRZ-UHFFFAOYSA-N	1	2	156.229	0.916	10	30		ACEELO
C[C@H]([NH2+]CCC#N)c1ccnn1C	235516957	571942904	/nfs/dbraw/zinc/94/29/04/571942904.db2.gz	WKXCLSUTZNYSJH-QMMMGPOBSA-N	1	2	178.239	0.984	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@](C)(O)C1	252877515	571943162	/nfs/dbraw/zinc/94/31/62/571943162.db2.gz	WSOLUGAMVADNIV-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@](C)(O)C1	252877515	571943164	/nfs/dbraw/zinc/94/31/64/571943164.db2.gz	WSOLUGAMVADNIV-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
COC(=O)/C(C)=C\C[N@H+](C)CCC#N	214715493	571944686	/nfs/dbraw/zinc/94/46/86/571944686.db2.gz	AVFQVKAMKDIKOH-UITAMQMPSA-N	1	2	196.250	0.951	10	30		ACEELO
COC(=O)/C(C)=C\C[N@@H+](C)CCC#N	214715493	571944690	/nfs/dbraw/zinc/94/46/90/571944690.db2.gz	AVFQVKAMKDIKOH-UITAMQMPSA-N	1	2	196.250	0.951	10	30		ACEELO
CNC(NC[C@@H]1CCC[C@@H](C)C1)=[NH+]N	234303162	571947651	/nfs/dbraw/zinc/94/76/51/571947651.db2.gz	HWXWKKGZNMDJIF-RKDXNWHRSA-N	1	2	198.314	0.851	10	30		ACEELO
C[N+](=O)C1Cn2cccc2C1=O	687751638	571950504	/nfs/dbraw/zinc/95/05/04/571950504.db2.gz	IVQQCCZXHLUCOT-CLFYSBASSA-N	1	2	164.164	0.266	10	30		ACEELO
C[N+](=O)C1CCC(C)(C)C1=O	687751642	571951664	/nfs/dbraw/zinc/95/16/64/571951664.db2.gz	NATVMDOVZKDESX-TWGQIWQCSA-N	1	2	155.197	0.957	10	30		ACEELO
C[N+](=O)C1CCC(C)(C)C1=O	687751641	571951718	/nfs/dbraw/zinc/95/17/18/571951718.db2.gz	NATVMDOVZKDESX-RMKNXTFCSA-N	1	2	155.197	0.957	10	30		ACEELO
C[N+](=O)C1Cn2cccc2C1=O	687751639	571952509	/nfs/dbraw/zinc/95/25/09/571952509.db2.gz	IVQQCCZXHLUCOT-VQHVLOKHSA-N	1	2	164.164	0.266	10	30		ACEELO
N#CCO[NH+]=C(N)c1ccccc1	139639001	571953241	/nfs/dbraw/zinc/95/32/41/571953241.db2.gz	MBSJOCFHXQERQT-UHFFFAOYSA-N	1	2	175.191	0.847	10	30		ACEELO
CC/C=[NH+]/[C@@H]1CCS(=O)(=O)C1	139623536	571955823	/nfs/dbraw/zinc/95/58/23/571955823.db2.gz	ILMLNMHDIJBTPG-VKDKVYATSA-N	1	2	175.253	0.654	10	30		ACEELO
CCC(=O)NCCCC/C(N)=[NH+]/O	79864823	571957350	/nfs/dbraw/zinc/95/73/50/571957350.db2.gz	ZMXVFMIPKCCGCE-UHFFFAOYSA-N	1	2	187.243	0.429	10	30		ACEELO
CO[C@@H]1C[NH+](CCC#N)C[C@H]1OC	234784776	571958123	/nfs/dbraw/zinc/95/81/23/571958123.db2.gz	YOGRBNDSEFWVPF-RKDXNWHRSA-N	1	2	184.239	0.246	10	30		ACEELO
Cc1cc(C[C@H]([NH3+])C#N)ccn1	140680507	571959028	/nfs/dbraw/zinc/95/90/28/571959028.db2.gz	XNDKNRFOOXRYAU-VIFPVBQESA-N	1	2	161.208	0.783	10	30		ACEELO
C[C@@H]1CC[N@H+](CC#N)C1	40718154	571959613	/nfs/dbraw/zinc/95/96/13/571959613.db2.gz	RVBWFAXLNBHKOT-SSDOTTSWSA-N	1	2	124.187	0.852	10	30		ACEELO
C[C@@H]1CC[N@@H+](CC#N)C1	40718154	571959617	/nfs/dbraw/zinc/95/96/17/571959617.db2.gz	RVBWFAXLNBHKOT-SSDOTTSWSA-N	1	2	124.187	0.852	10	30		ACEELO
N#CC[N@@H+](CCC(N)=O)C1CCCC1	80215062	571961826	/nfs/dbraw/zinc/96/18/26/571961826.db2.gz	LZMACMCZLWAYIV-UHFFFAOYSA-N	1	2	195.266	0.630	10	30		ACEELO
N#CC[N@H+](CCC(N)=O)C1CCCC1	80215062	571961829	/nfs/dbraw/zinc/96/18/29/571961829.db2.gz	LZMACMCZLWAYIV-UHFFFAOYSA-N	1	2	195.266	0.630	10	30		ACEELO
C[C@H]1CC[N@H+](CC#N)C1	40718155	571962634	/nfs/dbraw/zinc/96/26/34/571962634.db2.gz	RVBWFAXLNBHKOT-ZETCQYMHSA-N	1	2	124.187	0.852	10	30		ACEELO
C[C@H]1CC[N@@H+](CC#N)C1	40718155	571962637	/nfs/dbraw/zinc/96/26/37/571962637.db2.gz	RVBWFAXLNBHKOT-ZETCQYMHSA-N	1	2	124.187	0.852	10	30		ACEELO
C[C@H](O)C[NH2+]C[C@@H](C#N)C(F)(F)F	235538907	571976073	/nfs/dbraw/zinc/97/60/73/571976073.db2.gz	BDYDNVBNWMIGBW-NTSWFWBYSA-N	1	2	196.172	0.659	10	30		ACEELO
CO[C@H]1C[N@@H+](C[C@@H](C)C#N)C[C@H]1OC	234802193	571966288	/nfs/dbraw/zinc/96/62/88/571966288.db2.gz	VEONXACPNFIRGY-LPEHRKFASA-N	1	2	198.266	0.492	10	30		ACEELO
CO[C@H]1C[N@H+](C[C@@H](C)C#N)C[C@H]1OC	234802193	571966291	/nfs/dbraw/zinc/96/62/91/571966291.db2.gz	VEONXACPNFIRGY-LPEHRKFASA-N	1	2	198.266	0.492	10	30		ACEELO
CO[C@H]1C[N@@H+](C[C@H](C)C#N)C[C@H]1OC	234807241	571966569	/nfs/dbraw/zinc/96/65/69/571966569.db2.gz	VEONXACPNFIRGY-BBBLOLIVSA-N	1	2	198.266	0.492	10	30		ACEELO
CO[C@H]1C[N@H+](C[C@H](C)C#N)C[C@H]1OC	234807241	571966572	/nfs/dbraw/zinc/96/65/72/571966572.db2.gz	VEONXACPNFIRGY-BBBLOLIVSA-N	1	2	198.266	0.492	10	30		ACEELO
N#CCc1[nH]c[nH+]c1N	32146491	571967145	/nfs/dbraw/zinc/96/71/45/571967145.db2.gz	CLOAPSMHCAFLFB-UHFFFAOYSA-N	1	2	122.131	0.058	10	30		ACEELO
CCCC1(O)C[NH+](CC#CCOC)C1	687763352	571971164	/nfs/dbraw/zinc/97/11/64/571971164.db2.gz	DRRVOEQGSUZGEI-UHFFFAOYSA-N	1	2	197.278	0.483	10	30		ACEELO
CO[C@H]1C[N@H+]([C@@H](C)CC#N)C[C@H]1OC	234815097	571971313	/nfs/dbraw/zinc/97/13/13/571971313.db2.gz	RNZCYZKMXRKTRO-LPEHRKFASA-N	1	2	198.266	0.634	10	30		ACEELO
CO[C@H]1C[N@@H+]([C@@H](C)CC#N)C[C@H]1OC	234815097	571971316	/nfs/dbraw/zinc/97/13/16/571971316.db2.gz	RNZCYZKMXRKTRO-LPEHRKFASA-N	1	2	198.266	0.634	10	30		ACEELO
COCCOCCC[NH2+][C@@H](C)C#N	234825390	571971703	/nfs/dbraw/zinc/97/17/03/571971703.db2.gz	AKUKLDLXROINKM-VIFPVBQESA-N	1	2	186.255	0.541	10	30		ACEELO
C[N@@H+]1CCCC(N)=C(C#N)C1	219354146	571971906	/nfs/dbraw/zinc/97/19/06/571971906.db2.gz	OMVNSUCKXQZLEZ-ZETCQYMHSA-N	1	2	151.213	0.872	10	30		ACEELO
C[N@H+]1CCCC(N)=C(C#N)C1	219354146	571971908	/nfs/dbraw/zinc/97/19/08/571971908.db2.gz	OMVNSUCKXQZLEZ-ZETCQYMHSA-N	1	2	151.213	0.872	10	30		ACEELO
C=CCN(C)c1cc(OC)[nH+]c(N)n1	234814755	571971929	/nfs/dbraw/zinc/97/19/29/571971929.db2.gz	APHWNEKPYTWVOA-UHFFFAOYSA-N	1	2	194.238	0.690	10	30		ACEELO
C=CCN(C)c1cc(OC)nc(N)[nH+]1	234814755	571971931	/nfs/dbraw/zinc/97/19/31/571971931.db2.gz	APHWNEKPYTWVOA-UHFFFAOYSA-N	1	2	194.238	0.690	10	30		ACEELO
CO[C@H]1C[N@H+]([C@H](C)CC#N)C[C@H]1OC	234820587	571973133	/nfs/dbraw/zinc/97/31/33/571973133.db2.gz	RNZCYZKMXRKTRO-BBBLOLIVSA-N	1	2	198.266	0.634	10	30		ACEELO
CO[C@H]1C[N@@H+]([C@H](C)CC#N)C[C@H]1OC	234820587	571973136	/nfs/dbraw/zinc/97/31/36/571973136.db2.gz	RNZCYZKMXRKTRO-BBBLOLIVSA-N	1	2	198.266	0.634	10	30		ACEELO
C#CCNC[C@@H](C)[N@@H+]1CC[C@@H](OC)C1	234841501	571973876	/nfs/dbraw/zinc/97/38/76/571973876.db2.gz	NBDKEJQGAJNARN-GHMZBOCLSA-N	1	2	196.294	0.318	10	30		ACEELO
C#CCNC[C@@H](C)[N@H+]1CC[C@@H](OC)C1	234841501	571973879	/nfs/dbraw/zinc/97/38/79/571973879.db2.gz	NBDKEJQGAJNARN-GHMZBOCLSA-N	1	2	196.294	0.318	10	30		ACEELO
COC(=[NH2+])CCC#N	32225582	571974603	/nfs/dbraw/zinc/97/46/03/571974603.db2.gz	JRPNVSLDPLKLCT-UHFFFAOYSA-N	1	2	112.132	0.914	10	30		ACEELO
COCC#CC[NH+]1CC(O)(C2CC2)C1	687763696	571976351	/nfs/dbraw/zinc/97/63/51/571976351.db2.gz	FMIUXGPUGXYENW-UHFFFAOYSA-N	1	2	195.262	0.093	10	30		ACEELO
C[C@H](O)C[NH2+]C[C@H](C#N)C(F)(F)F	235540106	571976731	/nfs/dbraw/zinc/97/67/31/571976731.db2.gz	BDYDNVBNWMIGBW-WDSKDSINSA-N	1	2	196.172	0.659	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+]1CC[C@H](COC)C1	81111805	571976856	/nfs/dbraw/zinc/97/68/56/571976856.db2.gz	KWTBZCZZVFTTJU-UWVGGRQHSA-N	1	2	197.282	0.066	10	30		ACEELO
CN[C@@H](C#N)C[N@H+]1CC[C@H](COC)C1	81111805	571976858	/nfs/dbraw/zinc/97/68/58/571976858.db2.gz	KWTBZCZZVFTTJU-UWVGGRQHSA-N	1	2	197.282	0.066	10	30		ACEELO
CC1(C)OC[C@@H](C[C@@H]([NH3+])C#N)O1	196428621	571977382	/nfs/dbraw/zinc/97/73/82/571977382.db2.gz	JCYVAYKWXYUKMO-RNFRBKRXSA-N	1	2	170.212	0.379	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CC[C@H](COC)C1	81111802	571977937	/nfs/dbraw/zinc/97/79/37/571977937.db2.gz	KWTBZCZZVFTTJU-VHSXEESVSA-N	1	2	197.282	0.066	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CC[C@H](COC)C1	81111802	571977935	/nfs/dbraw/zinc/97/79/35/571977935.db2.gz	KWTBZCZZVFTTJU-VHSXEESVSA-N	1	2	197.282	0.066	10	30		ACEELO
CC1(C)OC[C@@H](C[C@H]([NH3+])C#N)O1	196428601	571978960	/nfs/dbraw/zinc/97/89/60/571978960.db2.gz	JCYVAYKWXYUKMO-NKWVEPMBSA-N	1	2	170.212	0.379	10	30		ACEELO
CC1(C)OC[C@H](C[C@@H]([NH3+])C#N)O1	196428612	571978571	/nfs/dbraw/zinc/97/85/71/571978571.db2.gz	JCYVAYKWXYUKMO-RQJHMYQMSA-N	1	2	170.212	0.379	10	30		ACEELO
C[C@]([NH3+])(C#N)Cc1cccnc1	41167664	571978776	/nfs/dbraw/zinc/97/87/76/571978776.db2.gz	BIRGHCZZFZWWHO-SECBINFHSA-N	1	2	161.208	0.865	10	30		ACEELO
CC[C@@H]1C[C@@]1([NH3+])C#N	13351943	571979051	/nfs/dbraw/zinc/97/90/51/571979051.db2.gz	RVMUCUDUXLNVFD-PHDIDXHHSA-N	1	2	110.160	0.637	10	30		ACEELO
C[C@H](O)[C@@H](C)SCC[C@@H]([NH3+])C#N	235543291	571979337	/nfs/dbraw/zinc/97/93/37/571979337.db2.gz	YDSIGTPJCIGOHS-XLPZGREQSA-N	1	2	188.296	0.730	10	30		ACEELO
CC[C@H]1C[C@@]1([NH3+])C#N	13351947	571979743	/nfs/dbraw/zinc/97/97/43/571979743.db2.gz	RVMUCUDUXLNVFD-NTSWFWBYSA-N	1	2	110.160	0.637	10	30		ACEELO
CC[C@H]1C[C@]1([NH3+])C#N	13351940	571980151	/nfs/dbraw/zinc/98/01/51/571980151.db2.gz	RVMUCUDUXLNVFD-WDSKDSINSA-N	1	2	110.160	0.637	10	30		ACEELO
CC[C@@H]1C[C@]1([NH3+])C#N	13351936	571980224	/nfs/dbraw/zinc/98/02/24/571980224.db2.gz	RVMUCUDUXLNVFD-RITPCOANSA-N	1	2	110.160	0.637	10	30		ACEELO
CCCN[C@H](C#N)c1c[nH+]c[nH]1	219429230	571981955	/nfs/dbraw/zinc/98/19/55/571981955.db2.gz	XIFRCDSAVCRSQY-SSDOTTSWSA-N	1	2	164.212	0.974	10	30		ACEELO
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C[C@H](O)[C@H](C)SC[C@@](C)([NH3+])C#N	235585083	572031090	/nfs/dbraw/zinc/03/10/90/572031090.db2.gz	JVQMEFWVHFSCNK-FXQIFTODSA-N	1	2	188.296	0.730	10	30		ACEELO
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C#CC[NH2+]Cc1nc(CCC)no1	82551737	572047641	/nfs/dbraw/zinc/04/76/41/572047641.db2.gz	OPROLTSBFCKNDK-UHFFFAOYSA-N	1	2	179.223	0.745	10	30		ACEELO
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COCCCSC[C@@](C)([NH3+])C#N	82630123	572077083	/nfs/dbraw/zinc/07/70/83/572077083.db2.gz	NMMWJGCPFWQMJB-QMMMGPOBSA-N	1	2	188.296	0.997	10	30		ACEELO
COCCCSCC[C@@H]([NH3+])C#N	82630122	572077449	/nfs/dbraw/zinc/07/74/49/572077449.db2.gz	XQILDRBFFIOURS-MRVPVSSYSA-N	1	2	188.296	0.997	10	30		ACEELO
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CNC(=O)CCC[N@H+](C)[C@H](C)C#N	82672615	572081829	/nfs/dbraw/zinc/08/18/29/572081829.db2.gz	STTWVUHGVWUGBE-MRVPVSSYSA-N	1	2	183.255	0.356	10	30		ACEELO
CNC(=O)CCC[N@@H+](C)[C@H](C)C#N	82672615	572081832	/nfs/dbraw/zinc/08/18/32/572081832.db2.gz	STTWVUHGVWUGBE-MRVPVSSYSA-N	1	2	183.255	0.356	10	30		ACEELO
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CNC(=O)CCC[N@@H+](C)[C@@H](C)C#N	82672613	572083224	/nfs/dbraw/zinc/08/32/24/572083224.db2.gz	STTWVUHGVWUGBE-QMMMGPOBSA-N	1	2	183.255	0.356	10	30		ACEELO
C#CC[NH2+]Cc1nc(CC(C)C)no1	82685240	572084892	/nfs/dbraw/zinc/08/48/92/572084892.db2.gz	KTZFNAXLXOEJPZ-UHFFFAOYSA-N	1	2	193.250	0.991	10	30		ACEELO
CC1(C)OC[C@H](C[C@H]([NH3+])C#N)O1	34540405	572091493	/nfs/dbraw/zinc/09/14/93/572091493.db2.gz	JCYVAYKWXYUKMO-BQBZGAKWSA-N	1	2	170.212	0.379	10	30		ACEELO
CC[C@H](CC#N)[NH+]1CC(CO)C1	84988603	572088763	/nfs/dbraw/zinc/08/87/63/572088763.db2.gz	HJNZOLYWPFXXEP-SECBINFHSA-N	1	2	168.240	0.603	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CCC(=O)N1O	34528146	572090991	/nfs/dbraw/zinc/09/09/91/572090991.db2.gz	HOZUSVJKQORWGA-SSDOTTSWSA-N	1	2	158.201	0.180	10	30		ACEELO
C[C@@H](CO)[NH2+]C[C@H](C#N)C(F)(F)F	235125042	572093766	/nfs/dbraw/zinc/09/37/66/572093766.db2.gz	TUEDJVPTFLEUKR-WDSKDSINSA-N	1	2	196.172	0.659	10	30		ACEELO
C[C@](O)(CC=O)Cc1cc[nH+]c(N)c1	84996380	572094170	/nfs/dbraw/zinc/09/41/70/572094170.db2.gz	XZWIJOJCDFINGF-JTQLQIEISA-N	1	2	194.234	0.546	10	30		ACEELO
C[C@@](O)(CC=O)Cc1ccc[nH+]c1N	84995948	572094419	/nfs/dbraw/zinc/09/44/19/572094419.db2.gz	BXGGOARVERDTMG-SNVBAGLBSA-N	1	2	194.234	0.546	10	30		ACEELO
C[C@@](O)(CC=O)Cc1cc[nH+]c(N)c1	84996378	572094706	/nfs/dbraw/zinc/09/47/06/572094706.db2.gz	XZWIJOJCDFINGF-SNVBAGLBSA-N	1	2	194.234	0.546	10	30		ACEELO
C[C@](O)(CC=O)Cc1ccc[nH+]c1N	84995950	572094757	/nfs/dbraw/zinc/09/47/57/572094757.db2.gz	BXGGOARVERDTMG-JTQLQIEISA-N	1	2	194.234	0.546	10	30		ACEELO
C#CC(C)(C)[NH2+][C@H](C(=O)OC)C1CC1	234530489	572098378	/nfs/dbraw/zinc/09/83/78/572098378.db2.gz	JPQAENJWRLNROJ-VIFPVBQESA-N	1	2	195.262	0.939	10	30		ACEELO
N#C[C@@H]([NH3+])CCCC1OCCO1	34618069	572099816	/nfs/dbraw/zinc/09/98/16/572099816.db2.gz	LKTOYQLPQZIZQW-ZETCQYMHSA-N	1	2	170.212	0.380	10	30		ACEELO
C#C[C@H](CC)[NH2+]Cc1ncn(C)n1	234046869	572102111	/nfs/dbraw/zinc/10/21/11/572102111.db2.gz	VPCFPAMSNLNGFB-MRVPVSSYSA-N	1	2	178.239	0.317	10	30		ACEELO
C[N@@H+]1CO[C@@H]2CC=CC(=O)C[C@@H]21	34621903	572102218	/nfs/dbraw/zinc/10/22/18/572102218.db2.gz	OCPCHHRXNCRYCB-DTWKUNHWSA-N	1	2	167.208	0.562	10	30		ACEELO
C[N@H+]1CO[C@@H]2CC=CC(=O)C[C@@H]21	34621903	572102220	/nfs/dbraw/zinc/10/22/20/572102220.db2.gz	OCPCHHRXNCRYCB-DTWKUNHWSA-N	1	2	167.208	0.562	10	30		ACEELO
CC[C@H](CC#N)[N@H+](C)CC(=O)NC	37270640	572107710	/nfs/dbraw/zinc/10/77/10/572107710.db2.gz	ZYLGMLSEPBHSID-MRVPVSSYSA-N	1	2	183.255	0.356	10	30		ACEELO
CC[C@H](CC#N)[N@@H+](C)CC(=O)NC	37270640	572107713	/nfs/dbraw/zinc/10/77/13/572107713.db2.gz	ZYLGMLSEPBHSID-MRVPVSSYSA-N	1	2	183.255	0.356	10	30		ACEELO
CC[C@@H](CC#N)[N@H+](C)CC(=O)N(C)C	37270736	572107866	/nfs/dbraw/zinc/10/78/66/572107866.db2.gz	FYCNHKVMOAASOT-VIFPVBQESA-N	1	2	197.282	0.699	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+](C)CC(=O)N(C)C	37270736	572107870	/nfs/dbraw/zinc/10/78/70/572107870.db2.gz	FYCNHKVMOAASOT-VIFPVBQESA-N	1	2	197.282	0.699	10	30		ACEELO
CC[C@H](CC#N)[N@H+](C)CC(=O)N(C)C	37270738	572108258	/nfs/dbraw/zinc/10/82/58/572108258.db2.gz	FYCNHKVMOAASOT-SECBINFHSA-N	1	2	197.282	0.699	10	30		ACEELO
CC[C@H](CC#N)[N@@H+](C)CC(=O)N(C)C	37270738	572108261	/nfs/dbraw/zinc/10/82/61/572108261.db2.gz	FYCNHKVMOAASOT-SECBINFHSA-N	1	2	197.282	0.699	10	30		ACEELO
[NH2+]=C1C=CC=CC1=O	34762350	572108799	/nfs/dbraw/zinc/10/87/99/572108799.db2.gz	PEARLFKWERPXDA-UHFFFAOYSA-N	1	2	107.112	0.701	10	30	in-vitro	ACEELO
CC[C@@H](CC#N)[N@H+](C)CC(=O)NC	37270637	572109784	/nfs/dbraw/zinc/10/97/84/572109784.db2.gz	ZYLGMLSEPBHSID-QMMMGPOBSA-N	1	2	183.255	0.356	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+](C)CC(=O)NC	37270637	572109786	/nfs/dbraw/zinc/10/97/86/572109786.db2.gz	ZYLGMLSEPBHSID-QMMMGPOBSA-N	1	2	183.255	0.356	10	30		ACEELO
C[C@H](C#N)C[NH2+]Cc1cccnn1	235143762	572111166	/nfs/dbraw/zinc/11/11/66/572111166.db2.gz	SNDPLZWDKQDMLE-MRVPVSSYSA-N	1	2	176.223	0.726	10	30		ACEELO
C=C[C@@H](C(=O)OC)n1cc[nH+]c1	300939858	572112170	/nfs/dbraw/zinc/11/21/70/572112170.db2.gz	DOHNBTNRVDRXSQ-ZETCQYMHSA-N	1	2	166.180	0.783	10	30		ACEELO
CC[C@@H](CC#N)[N@H+](C)CC(N)=O	37268534	572112940	/nfs/dbraw/zinc/11/29/40/572112940.db2.gz	GPYUCSVVRHJJJA-ZETCQYMHSA-N	1	2	169.228	0.096	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+](C)CC(N)=O	37268534	572112943	/nfs/dbraw/zinc/11/29/43/572112943.db2.gz	GPYUCSVVRHJJJA-ZETCQYMHSA-N	1	2	169.228	0.096	10	30		ACEELO
C[NH2+][C@@](C)(C#N)C[C@@H](C)n1cncn1	82795180	572113230	/nfs/dbraw/zinc/11/32/30/572113230.db2.gz	TWWHXOGXFAFTBP-RKDXNWHRSA-N	1	2	193.254	0.731	10	30		ACEELO
C[NH2+][C@](C)(C#N)C[C@@H](C)n1cncn1	82795177	572113260	/nfs/dbraw/zinc/11/32/60/572113260.db2.gz	TWWHXOGXFAFTBP-BDAKNGLRSA-N	1	2	193.254	0.731	10	30		ACEELO
[NH3+]C(C=O)c1ccc(C(=O)NO)nc1	238616909	572114629	/nfs/dbraw/zinc/11/46/29/572114629.db2.gz	YOQMVLHZTRKRPJ-GQCTYLIASA-N	1	2	195.178	0.016	10	30		ACEELO
C[NH2+][C@@](C)(C#N)C[C@H](C)n1cncn1	82795179	572114927	/nfs/dbraw/zinc/11/49/27/572114927.db2.gz	TWWHXOGXFAFTBP-DTWKUNHWSA-N	1	2	193.254	0.731	10	30		ACEELO
C[NH2+][C@](C)(C#N)C[C@H](C)n1cncn1	82795175	572115373	/nfs/dbraw/zinc/11/53/73/572115373.db2.gz	TWWHXOGXFAFTBP-IUCAKERBSA-N	1	2	193.254	0.731	10	30		ACEELO
C[C@@H](O)C[N@H+](C)C(C)(C)C#N	17706048	572116448	/nfs/dbraw/zinc/11/64/48/572116448.db2.gz	JDGUXEJLXGABLA-SSDOTTSWSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@@H](O)C[N@@H+](C)C(C)(C)C#N	17706048	572116452	/nfs/dbraw/zinc/11/64/52/572116452.db2.gz	JDGUXEJLXGABLA-SSDOTTSWSA-N	1	2	156.229	0.601	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CCC[C@@H](CO)C1	261037802	572116673	/nfs/dbraw/zinc/11/66/73/572116673.db2.gz	CCDRONUBIKGWGS-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC(C)(C#N)[N@H+]1CCC[C@@H](CO)C1	261037802	572116675	/nfs/dbraw/zinc/11/66/75/572116675.db2.gz	CCDRONUBIKGWGS-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@H+](CCO)C1CC1	300947113	572118152	/nfs/dbraw/zinc/11/81/52/572118152.db2.gz	FMCVFLLEFKUOJY-VIFPVBQESA-N	1	2	199.250	0.171	10	30		ACEELO
C=C[C@@H](C(=O)OC)[N@@H+](CCO)C1CC1	300947113	572118155	/nfs/dbraw/zinc/11/81/55/572118155.db2.gz	FMCVFLLEFKUOJY-VIFPVBQESA-N	1	2	199.250	0.171	10	30		ACEELO
C=CCCC[NH2+]N1CCOCC1	215079501	572118307	/nfs/dbraw/zinc/11/83/07/572118307.db2.gz	SDHRMAKRMRKBMC-UHFFFAOYSA-N	1	2	170.256	0.789	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CCC[C@H](CO)C1	261037803	572119032	/nfs/dbraw/zinc/11/90/32/572119032.db2.gz	CCDRONUBIKGWGS-VIFPVBQESA-N	1	2	182.267	0.993	10	30		ACEELO
CC(C)(C#N)[N@H+]1CCC[C@H](CO)C1	261037803	572119036	/nfs/dbraw/zinc/11/90/36/572119036.db2.gz	CCDRONUBIKGWGS-VIFPVBQESA-N	1	2	182.267	0.993	10	30		ACEELO
C=C(CC)C[NH2+]N1CCOCC1	215091269	572121029	/nfs/dbraw/zinc/12/10/29/572121029.db2.gz	BZMAWUXBUFBHCL-UHFFFAOYSA-N	1	2	170.256	0.789	10	30		ACEELO
COCC1CC[NH+](C[C@H](N)C#N)CC1	69632387	572124967	/nfs/dbraw/zinc/12/49/67/572124967.db2.gz	FTOJXNYLFZLMJO-SNVBAGLBSA-N	1	2	197.282	0.196	10	30		ACEELO
COC[C@@H](O)C[N@H+](CCC#N)C1CC1	69630263	572125207	/nfs/dbraw/zinc/12/52/07/572125207.db2.gz	INCSRDNKRAYSFW-JTQLQIEISA-N	1	2	198.266	0.372	10	30		ACEELO
COC[C@@H](O)C[N@@H+](CCC#N)C1CC1	69630263	572125209	/nfs/dbraw/zinc/12/52/09/572125209.db2.gz	INCSRDNKRAYSFW-JTQLQIEISA-N	1	2	198.266	0.372	10	30		ACEELO
COCC1CC[NH+](C[C@@H](N)C#N)CC1	69632388	572126177	/nfs/dbraw/zinc/12/61/77/572126177.db2.gz	FTOJXNYLFZLMJO-JTQLQIEISA-N	1	2	197.282	0.196	10	30		ACEELO
C=CCC[C@H](C[NH+]1CCOCC1)NN	393342712	572126455	/nfs/dbraw/zinc/12/64/55/572126455.db2.gz	ZUVXVOPSXGUSRN-SNVBAGLBSA-N	1	2	199.298	0.117	10	30		ACEELO
COC[C@H](O)C[N@H+](CCC#N)C1CC1	69630261	572126905	/nfs/dbraw/zinc/12/69/05/572126905.db2.gz	INCSRDNKRAYSFW-SNVBAGLBSA-N	1	2	198.266	0.372	10	30		ACEELO
COC[C@H](O)C[N@@H+](CCC#N)C1CC1	69630261	572126907	/nfs/dbraw/zinc/12/69/07/572126907.db2.gz	INCSRDNKRAYSFW-SNVBAGLBSA-N	1	2	198.266	0.372	10	30		ACEELO
C[C@H](O)[C@H](C)SCC[C@H]([NH3+])C#N	300341847	572130230	/nfs/dbraw/zinc/13/02/30/572130230.db2.gz	YDSIGTPJCIGOHS-FXQIFTODSA-N	1	2	188.296	0.730	10	30		ACEELO
C[C@H](O)[C@@H](C)SCC[C@H]([NH3+])C#N	300341848	572131569	/nfs/dbraw/zinc/13/15/69/572131569.db2.gz	YDSIGTPJCIGOHS-RNJXMRFFSA-N	1	2	188.296	0.730	10	30		ACEELO
COC[C@@H](C)OCCC/C(N)=[NH+]/O	69736343	572138682	/nfs/dbraw/zinc/13/86/82/572138682.db2.gz	SWMUSHFQXKDKSQ-SSDOTTSWSA-N	1	2	190.243	0.565	10	30		ACEELO
COC[C@H](C)OCCC/C(N)=[NH+]/O	69736342	572139236	/nfs/dbraw/zinc/13/92/36/572139236.db2.gz	SWMUSHFQXKDKSQ-ZETCQYMHSA-N	1	2	190.243	0.565	10	30		ACEELO
COC[C@@H](C)OC[C@]([NH3+])(C#N)C1CC1	69736760	572140875	/nfs/dbraw/zinc/14/08/75/572140875.db2.gz	DVWFRXBNXRKOLG-PSASIEDQSA-N	1	2	198.266	0.669	10	30		ACEELO
COC[C@H](C)OC[C@@]([NH3+])(C#N)C1CC1	69736757	572141064	/nfs/dbraw/zinc/14/10/64/572141064.db2.gz	DVWFRXBNXRKOLG-WPRPVWTQSA-N	1	2	198.266	0.669	10	30		ACEELO
COC[C@H](C)OC[C@](C)([NH3+])C#N	69736773	572141106	/nfs/dbraw/zinc/14/11/06/572141106.db2.gz	WFZATJKGQSHSIH-JGVFFNPUSA-N	1	2	172.228	0.279	10	30		ACEELO
COC[C@@H](C)OCC[C@H]([NH3+])C#N	69736923	572141323	/nfs/dbraw/zinc/14/13/23/572141323.db2.gz	AEDDQFWSTJKYSL-SFYZADRCSA-N	1	2	172.228	0.279	10	30		ACEELO
C[NH2+][C@@H](C#N)CCO[C@@H](C)COC	69736893	572141784	/nfs/dbraw/zinc/14/17/84/572141784.db2.gz	ZURCZCXNMYJXFN-DTWKUNHWSA-N	1	2	186.255	0.540	10	30		ACEELO
COC[C@@H](C)OC[C@@]([NH3+])(C#N)C1CC1	69736758	572141901	/nfs/dbraw/zinc/14/19/01/572141901.db2.gz	DVWFRXBNXRKOLG-SCZZXKLOSA-N	1	2	198.266	0.669	10	30		ACEELO
COC[C@H](C)OCC[C@@H]([NH3+])C#N	69736926	572142107	/nfs/dbraw/zinc/14/21/07/572142107.db2.gz	AEDDQFWSTJKYSL-JGVFFNPUSA-N	1	2	172.228	0.279	10	30		ACEELO
COC[C@@H](C)OC[C@@](C)([NH3+])C#N	69736776	572142200	/nfs/dbraw/zinc/14/22/00/572142200.db2.gz	WFZATJKGQSHSIH-SFYZADRCSA-N	1	2	172.228	0.279	10	30		ACEELO
C[NH2+][C@H](C#N)CCO[C@@H](C)COC	69736890	572142383	/nfs/dbraw/zinc/14/23/83/572142383.db2.gz	ZURCZCXNMYJXFN-IUCAKERBSA-N	1	2	186.255	0.540	10	30		ACEELO
COC[C@@H](C)OC[C@](C)([NH3+])C#N	69736774	572142443	/nfs/dbraw/zinc/14/24/43/572142443.db2.gz	WFZATJKGQSHSIH-HTQZYQBOSA-N	1	2	172.228	0.279	10	30		ACEELO
C[NH2+][C@H](C#N)CCO[C@H](C)COC	69736892	572142617	/nfs/dbraw/zinc/14/26/17/572142617.db2.gz	ZURCZCXNMYJXFN-BDAKNGLRSA-N	1	2	186.255	0.540	10	30		ACEELO
COC[C@H](C)OC[C@@](C)([NH3+])C#N	69736775	572142638	/nfs/dbraw/zinc/14/26/38/572142638.db2.gz	WFZATJKGQSHSIH-YUMQZZPRSA-N	1	2	172.228	0.279	10	30		ACEELO
CO[C@@H]1CCC[C@H](OC[C@H]([NH3+])C#N)C1	69849451	572150690	/nfs/dbraw/zinc/15/06/90/572150690.db2.gz	UQEJOMZFYCEGLB-BBBLOLIVSA-N	1	2	198.266	0.811	10	30		ACEELO
CO[C@@H]1CCC[C@@H](OC[C@H]([NH3+])C#N)C1	69849456	572152652	/nfs/dbraw/zinc/15/26/52/572152652.db2.gz	UQEJOMZFYCEGLB-OPRDCNLKSA-N	1	2	198.266	0.811	10	30		ACEELO
O=C[C@@H]1Cc2c[nH+]cn2C1	18430606	572154708	/nfs/dbraw/zinc/15/47/08/572154708.db2.gz	BHVCGHMFRHPKDC-ZCFIWIBFSA-N	1	2	136.154	0.254	10	30		ACEELO
O=C[C@H]1Cc2[nH+]ccn2C1	18430613	572155757	/nfs/dbraw/zinc/15/57/57/572155757.db2.gz	FOFMSEFYYQMPME-LURJTMIESA-N	1	2	136.154	0.254	10	30		ACEELO
O=C[C@@H]1Cc2[nH+]ccn2C1	18430612	572155979	/nfs/dbraw/zinc/15/59/79/572155979.db2.gz	FOFMSEFYYQMPME-ZCFIWIBFSA-N	1	2	136.154	0.254	10	30		ACEELO
O=C[C@H]1Cc2c[nH+]cn2C1	18430607	572157207	/nfs/dbraw/zinc/15/72/07/572157207.db2.gz	BHVCGHMFRHPKDC-LURJTMIESA-N	1	2	136.154	0.254	10	30		ACEELO
Cc1cnn(CCC/C(N)=[NH+]/O)c1	37677387	572171055	/nfs/dbraw/zinc/17/10/55/572171055.db2.gz	WINVJKYZWCQMLC-UHFFFAOYSA-N	1	2	182.227	0.718	10	30		ACEELO
C=CCN(C)c1nc(C)[nH+]cc1CO	300960860	572177887	/nfs/dbraw/zinc/17/78/87/572177887.db2.gz	VJWXNDPJIBFLHR-UHFFFAOYSA-N	1	2	193.250	0.900	10	30		ACEELO
C#CC[NH2+]Cc1csnc1OC	712915714	572183070	/nfs/dbraw/zinc/18/30/70/572183070.db2.gz	XFXVQVASIDXXMK-UHFFFAOYSA-N	1	2	182.248	0.875	10	30		ACEELO
C=CCNC(=O)[C@H](C)n1cc[nH+]c1	70162529	572183104	/nfs/dbraw/zinc/18/31/04/572183104.db2.gz	ANJUFOWABMEALO-QMMMGPOBSA-N	1	2	179.223	0.746	10	30		ACEELO
CC[C@H](CC1CC1)NC(N)=[NH+]N	82955976	572183470	/nfs/dbraw/zinc/18/34/70/572183470.db2.gz	PJWMGDGDWHRGOB-SSDOTTSWSA-N	1	2	170.260	0.343	10	30		ACEELO
CC(C)CCC[C@@H](C)NC(N)=[NH+]N	82955757	572183599	/nfs/dbraw/zinc/18/35/99/572183599.db2.gz	UUHFUMNASOSQSI-MRVPVSSYSA-N	1	2	186.303	0.979	10	30		ACEELO
CCCCC[C@H](C)NC(N)=[NH+]N	82955760	572184442	/nfs/dbraw/zinc/18/44/42/572184442.db2.gz	XZABKBRIQWSBRO-ZETCQYMHSA-N	1	2	172.276	0.733	10	30		ACEELO
C[C@@H](CCc1ccco1)NC(N)=[NH+]N	82955748	572184573	/nfs/dbraw/zinc/18/45/73/572184573.db2.gz	XIKCBHXXYZKFQZ-ZETCQYMHSA-N	1	2	196.254	0.379	10	30		ACEELO
CCC(CC)[C@@H](C)NC(N)=[NH+]N	82955953	572185158	/nfs/dbraw/zinc/18/51/58/572185158.db2.gz	OZIUFPRLPAEWQY-ZCFIWIBFSA-N	1	2	172.276	0.589	10	30		ACEELO
C#CCC[N@@H+](C)Cc1nccn1C	70159651	572184994	/nfs/dbraw/zinc/18/49/94/572184994.db2.gz	BNNJJRAUYUSGPJ-UHFFFAOYSA-N	1	2	177.251	0.875	10	30		ACEELO
C#CCC[N@H+](C)Cc1nccn1C	70159651	572184996	/nfs/dbraw/zinc/18/49/96/572184996.db2.gz	BNNJJRAUYUSGPJ-UHFFFAOYSA-N	1	2	177.251	0.875	10	30		ACEELO
CCCCC[C@@H](C)NC(N)=[NH+]N	82955759	572185054	/nfs/dbraw/zinc/18/50/54/572185054.db2.gz	XZABKBRIQWSBRO-SSDOTTSWSA-N	1	2	172.276	0.733	10	30		ACEELO
CC(C)(C#N)C[N@@H+]1CCCNC(=O)C1	405191969	572185100	/nfs/dbraw/zinc/18/51/00/572185100.db2.gz	SOYYLWPXLBNWEP-UHFFFAOYSA-N	1	2	195.266	0.358	10	30		ACEELO
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CC(C)CCC[C@H](C)NC(N)=[NH+]N	82955758	572185295	/nfs/dbraw/zinc/18/52/95/572185295.db2.gz	UUHFUMNASOSQSI-QMMMGPOBSA-N	1	2	186.303	0.979	10	30		ACEELO
C[C@@H]1CC(NC(N)=[NH+]N)C[C@H](C)C1	82956054	572185336	/nfs/dbraw/zinc/18/53/36/572185336.db2.gz	BUYFAYFJPOJNPZ-DHBOJHSNSA-N	1	2	184.287	0.589	10	30		ACEELO
C[C@H](CCc1ccco1)NC(N)=[NH+]N	82955749	572185733	/nfs/dbraw/zinc/18/57/33/572185733.db2.gz	XIKCBHXXYZKFQZ-SSDOTTSWSA-N	1	2	196.254	0.379	10	30		ACEELO
COCCCOCCC/C(N)=[NH+]/O	37747412	572186360	/nfs/dbraw/zinc/18/63/60/572186360.db2.gz	JUHFDGQOIMMGPU-UHFFFAOYSA-N	1	2	190.243	0.566	10	30		ACEELO
N#C[C@@H]1C[NH2+]Cc2cccn21	112972816	572188690	/nfs/dbraw/zinc/18/86/90/572188690.db2.gz	MLXMKCUDIRFRQY-MRVPVSSYSA-N	1	2	147.181	0.656	10	30		ACEELO
C#CC[NH2+][C@](CC)(C(=O)OC)C1CC1	83057875	572190891	/nfs/dbraw/zinc/19/08/91/572190891.db2.gz	HDHZQWCRLZLCNZ-NSHDSACASA-N	1	2	195.262	0.941	10	30		ACEELO
CC[C@@](C#N)([NH2+]CCO)C1CC1	83057716	572191100	/nfs/dbraw/zinc/19/11/00/572191100.db2.gz	FYQGOKCQQZTIBZ-VIFPVBQESA-N	1	2	168.240	0.651	10	30		ACEELO
CC[C@](C#N)([NH2+]CCO)C1CC1	83057711	572191460	/nfs/dbraw/zinc/19/14/60/572191460.db2.gz	FYQGOKCQQZTIBZ-SECBINFHSA-N	1	2	168.240	0.651	10	30		ACEELO
C#CC[NH2+][C@@](CC)(C(=O)OC)C1CC1	83057873	572191671	/nfs/dbraw/zinc/19/16/71/572191671.db2.gz	HDHZQWCRLZLCNZ-LLVKDONJSA-N	1	2	195.262	0.941	10	30		ACEELO
C[C@H]([NH2+]C/C(N)=N/O)c1ccco1	70203038	572194096	/nfs/dbraw/zinc/19/40/96/572194096.db2.gz	DPYKGTLZHRUJBD-LURJTMIESA-N	1	2	183.211	0.677	10	30		ACEELO
Cc1ccc([C@@H](C)[NH2+]C/C(N)=N/O)o1	70203025	572194498	/nfs/dbraw/zinc/19/44/98/572194498.db2.gz	OYTRLTXRZVFIHU-SSDOTTSWSA-N	1	2	197.238	0.985	10	30		ACEELO
N/C(C[NH2+]Cc1ccccc1F)=N\O	70202814	572194806	/nfs/dbraw/zinc/19/48/06/572194806.db2.gz	IDRSPQMRRFLGRB-UHFFFAOYSA-N	1	2	197.213	0.662	10	30		ACEELO
C[C@@H]([NH2+]C/C(N)=N/O)c1ccco1	70203040	572194954	/nfs/dbraw/zinc/19/49/54/572194954.db2.gz	DPYKGTLZHRUJBD-ZCFIWIBFSA-N	1	2	183.211	0.677	10	30		ACEELO
Cc1ccc([C@H](C)[NH2+]C/C(N)=N/O)o1	70203027	572196262	/nfs/dbraw/zinc/19/62/62/572196262.db2.gz	OYTRLTXRZVFIHU-ZETCQYMHSA-N	1	2	197.238	0.985	10	30		ACEELO
CC(C)[N@H+](CCO)[C@@H](C)C#N	43522287	572197322	/nfs/dbraw/zinc/19/73/22/572197322.db2.gz	AJQDRLVOBKTJEK-QMMMGPOBSA-N	1	2	156.229	0.601	10	30		ACEELO
CC(C)[N@@H+](CCO)[C@@H](C)C#N	43522287	572197325	/nfs/dbraw/zinc/19/73/25/572197325.db2.gz	AJQDRLVOBKTJEK-QMMMGPOBSA-N	1	2	156.229	0.601	10	30		ACEELO
CC(C)[N@@H+](CCO)[C@H](C)C#N	43522290	572197741	/nfs/dbraw/zinc/19/77/41/572197741.db2.gz	AJQDRLVOBKTJEK-MRVPVSSYSA-N	1	2	156.229	0.601	10	30		ACEELO
CC[C@@H](C#N)[N@@H+]1CCC[C@H](C(N)=O)C1	43555993	572198157	/nfs/dbraw/zinc/19/81/57/572198157.db2.gz	PYNVHQKLVUGBCX-IUCAKERBSA-N	1	2	195.266	0.486	10	30		ACEELO
CC[C@@H](C#N)[N@H+]1CCC[C@H](C(N)=O)C1	43555993	572198159	/nfs/dbraw/zinc/19/81/59/572198159.db2.gz	PYNVHQKLVUGBCX-IUCAKERBSA-N	1	2	195.266	0.486	10	30		ACEELO
CC[C@H](/C(N)=N/O)n1cc[nH+]c1	43540651	572198438	/nfs/dbraw/zinc/19/84/38/572198438.db2.gz	AAMPVHSJMYAICJ-ZCFIWIBFSA-N	1	2	168.200	0.581	10	30		ACEELO
CC[C@@H](/C(N)=N/O)n1cc[nH+]c1	43540650	572198563	/nfs/dbraw/zinc/19/85/63/572198563.db2.gz	AAMPVHSJMYAICJ-LURJTMIESA-N	1	2	168.200	0.581	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CCC[C@H](C(N)=O)C1	43555994	572198761	/nfs/dbraw/zinc/19/87/61/572198761.db2.gz	PYNVHQKLVUGBCX-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CCC[C@H](C(N)=O)C1	43555994	572198765	/nfs/dbraw/zinc/19/87/65/572198765.db2.gz	PYNVHQKLVUGBCX-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@@H]1CO	43522073	572198923	/nfs/dbraw/zinc/19/89/23/572198923.db2.gz	WYTFAKCOWZQGTQ-HTQZYQBOSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@@H]1CO	43522073	572198925	/nfs/dbraw/zinc/19/89/25/572198925.db2.gz	WYTFAKCOWZQGTQ-HTQZYQBOSA-N	1	2	154.213	0.355	10	30		ACEELO
CCO[C@@H](C#N)C[C@H]([NH3+])C#N	140322812	572201707	/nfs/dbraw/zinc/20/17/07/572201707.db2.gz	OLBVDRDFXQKSKG-NKWVEPMBSA-N	1	2	153.185	0.156	10	30		ACEELO
CCO[C@H](C#N)C[C@H]([NH3+])C#N	140322658	572201801	/nfs/dbraw/zinc/20/18/01/572201801.db2.gz	OLBVDRDFXQKSKG-BQBZGAKWSA-N	1	2	153.185	0.156	10	30		ACEELO
C#CCOc1cc[nH+]c(CO)c1C	140445417	572203036	/nfs/dbraw/zinc/20/30/36/572203036.db2.gz	OAJCIOOOHPYYPW-UHFFFAOYSA-N	1	2	177.203	0.894	10	30		ACEELO
C#CC[N@H+](C)CCC#N	19834209	572204843	/nfs/dbraw/zinc/20/48/43/572204843.db2.gz	YFGBSGKXISXLSQ-UHFFFAOYSA-N	1	2	122.171	0.465	10	30		ACEELO
C#CC[N@@H+](C)CCC#N	19834209	572204844	/nfs/dbraw/zinc/20/48/44/572204844.db2.gz	YFGBSGKXISXLSQ-UHFFFAOYSA-N	1	2	122.171	0.465	10	30		ACEELO
CC[C@H](C#N)[NH2+]C[C@@H](C)CO	83385804	572205280	/nfs/dbraw/zinc/20/52/80/572205280.db2.gz	UJTWDQKPVRSSNX-HTQZYQBOSA-N	1	2	156.229	0.507	10	30		ACEELO
CC[C@@H](C#N)[NH2+]C[C@H](C)CO	83385805	572205673	/nfs/dbraw/zinc/20/56/73/572205673.db2.gz	UJTWDQKPVRSSNX-YUMQZZPRSA-N	1	2	156.229	0.507	10	30		ACEELO
CC[C@H](C#N)[NH2+]C[C@H](C)CO	83385806	572205983	/nfs/dbraw/zinc/20/59/83/572205983.db2.gz	UJTWDQKPVRSSNX-JGVFFNPUSA-N	1	2	156.229	0.507	10	30		ACEELO
CC[C@@H](C#N)[NH2+]C[C@@H](C)CO	83385803	572206020	/nfs/dbraw/zinc/20/60/20/572206020.db2.gz	UJTWDQKPVRSSNX-SFYZADRCSA-N	1	2	156.229	0.507	10	30		ACEELO
C[C@H](C#N)[NH+]1CCCC1	19935096	572207964	/nfs/dbraw/zinc/20/79/64/572207964.db2.gz	DCDYFOMXDLNINX-SSDOTTSWSA-N	1	2	124.187	0.994	10	30		ACEELO
C#CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H]1C	83393976	572208795	/nfs/dbraw/zinc/20/87/95/572208795.db2.gz	LQOGKTBOPGZBHB-ONGXEEELSA-N	1	2	195.262	0.941	10	30		ACEELO
CN[C@@H](C#N)C[NH+]1CCC(CF)CC1	689447826	572211671	/nfs/dbraw/zinc/21/16/71/572211671.db2.gz	RRFJCLTYWHVAQL-JTQLQIEISA-N	1	2	199.273	0.779	10	30		ACEELO
C[C@H](C#N)[NH2+]CC[C@@H]1CCOC1	235195195	572214483	/nfs/dbraw/zinc/21/44/83/572214483.db2.gz	VOBWVHOHFUFQSA-RKDXNWHRSA-N	1	2	168.240	0.915	10	30		ACEELO
CC[C@@H]1CO[C@H](C)C[N@@H+]1CC=O	43803410	572217851	/nfs/dbraw/zinc/21/78/51/572217851.db2.gz	UWEVVMNJEONPIR-RKDXNWHRSA-N	1	2	171.240	0.685	10	30		ACEELO
CC[C@@H]1CO[C@H](C)C[N@H+]1CC=O	43803410	572217854	/nfs/dbraw/zinc/21/78/54/572217854.db2.gz	UWEVVMNJEONPIR-RKDXNWHRSA-N	1	2	171.240	0.685	10	30		ACEELO
N#C[C@@]1([NH2+]CCCO)CCCOCC1	83426198	572217918	/nfs/dbraw/zinc/21/79/18/572217918.db2.gz	IZRUWZIFKJXBSS-SNVBAGLBSA-N	1	2	198.266	0.421	10	30		ACEELO
CC[C@H]1CO[C@H](C)C[N@@H+]1CC=O	43803413	572218287	/nfs/dbraw/zinc/21/82/87/572218287.db2.gz	UWEVVMNJEONPIR-BDAKNGLRSA-N	1	2	171.240	0.685	10	30		ACEELO
CC[C@H]1CO[C@H](C)C[N@H+]1CC=O	43803413	572218290	/nfs/dbraw/zinc/21/82/90/572218290.db2.gz	UWEVVMNJEONPIR-BDAKNGLRSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H](C#N)C[N@@H+]1CCC[C@@H]1C(N)=O	36668451	572218707	/nfs/dbraw/zinc/21/87/07/572218707.db2.gz	CCMSQGGUTACHGX-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C#N)C[N@H+]1CCC[C@@H]1C(N)=O	36668451	572218711	/nfs/dbraw/zinc/21/87/11/572218711.db2.gz	CCMSQGGUTACHGX-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](Cn1cc[nH+]c1)/C(N)=N/O	36678530	572218780	/nfs/dbraw/zinc/21/87/80/572218780.db2.gz	JHEFULBGRGIKPQ-ZCFIWIBFSA-N	1	2	168.200	0.266	10	30		ACEELO
CC[C@H]1CO[C@@H](C)C[N@@H+]1CC=O	43803418	572219296	/nfs/dbraw/zinc/21/92/96/572219296.db2.gz	UWEVVMNJEONPIR-IUCAKERBSA-N	1	2	171.240	0.685	10	30		ACEELO
CC[C@H]1CO[C@@H](C)C[N@H+]1CC=O	43803418	572219301	/nfs/dbraw/zinc/21/93/01/572219301.db2.gz	UWEVVMNJEONPIR-IUCAKERBSA-N	1	2	171.240	0.685	10	30		ACEELO
CC[C@@H]1CO[C@@H](C)C[N@@H+]1CC=O	43803416	572219395	/nfs/dbraw/zinc/21/93/95/572219395.db2.gz	UWEVVMNJEONPIR-DTWKUNHWSA-N	1	2	171.240	0.685	10	30		ACEELO
CC[C@@H]1CO[C@@H](C)C[N@H+]1CC=O	43803416	572219397	/nfs/dbraw/zinc/21/93/97/572219397.db2.gz	UWEVVMNJEONPIR-DTWKUNHWSA-N	1	2	171.240	0.685	10	30		ACEELO
N#C[C@]1([NH2+]CCCO)CCCOCC1	83426199	572219535	/nfs/dbraw/zinc/21/95/35/572219535.db2.gz	IZRUWZIFKJXBSS-JTQLQIEISA-N	1	2	198.266	0.421	10	30		ACEELO
C[C@H](C#N)[NH2+]CC[C@H]1CCOC1	235197309	572219769	/nfs/dbraw/zinc/21/97/69/572219769.db2.gz	VOBWVHOHFUFQSA-BDAKNGLRSA-N	1	2	168.240	0.915	10	30		ACEELO
C[C@H](C#N)C[N@@H+]1CCC[C@@H]1C(N)=O	36668449	572219783	/nfs/dbraw/zinc/21/97/83/572219783.db2.gz	CCMSQGGUTACHGX-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](C#N)C[N@H+]1CCC[C@@H]1C(N)=O	36668449	572219785	/nfs/dbraw/zinc/21/97/85/572219785.db2.gz	CCMSQGGUTACHGX-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[NH2+]C1(C#N)CCC2(CC1)OCCO2	20378252	572219931	/nfs/dbraw/zinc/21/99/31/572219931.db2.gz	FBEAJHFRIVVMHY-UHFFFAOYSA-N	1	2	196.250	0.785	10	30		ACEELO
CCC[NH2+][C@@]1(C#N)CN2CCC1CC2	20442401	572221357	/nfs/dbraw/zinc/22/13/57/572221357.db2.gz	XMKVHZTYHCYJAJ-NSHDSACASA-N	1	2	193.294	0.974	10	30		ACEELO
C=C[C@@H]([NH2+]CC)C(=O)OC	300772960	572224595	/nfs/dbraw/zinc/22/45/95/572224595.db2.gz	BRPMITGPMQQTGS-ZCFIWIBFSA-N	1	2	143.186	0.324	10	30		ACEELO
C#Cc1[nH+]cc(C)n1C	221036239	572226185	/nfs/dbraw/zinc/22/61/85/572226185.db2.gz	WJJMFSRECVXKQO-UHFFFAOYSA-N	1	2	120.155	0.710	10	30		ACEELO
CC[N@H+](CC#N)C(C)(C)CO	687797661	572228545	/nfs/dbraw/zinc/22/85/45/572228545.db2.gz	QKSWNEYFHGWHMA-UHFFFAOYSA-N	1	2	156.229	0.603	10	30		ACEELO
CC[N@@H+](CC#N)C(C)(C)CO	687797661	572228548	/nfs/dbraw/zinc/22/85/48/572228548.db2.gz	QKSWNEYFHGWHMA-UHFFFAOYSA-N	1	2	156.229	0.603	10	30		ACEELO
C#C[C@H]([NH2+]CC)c1cc(OC)n(C)n1	300992992	572229870	/nfs/dbraw/zinc/22/98/70/572229870.db2.gz	VQTGQJMIMJYWGE-QMMMGPOBSA-N	1	2	193.250	0.713	10	30		ACEELO
C#C[C@@H]([NH2+]CC)c1cc(OC)n(C)n1	300992990	572230056	/nfs/dbraw/zinc/23/00/56/572230056.db2.gz	VQTGQJMIMJYWGE-MRVPVSSYSA-N	1	2	193.250	0.713	10	30		ACEELO
N#CCCN1CC(n2cc[nH+]c2)C1	687713613	572232856	/nfs/dbraw/zinc/23/28/56/572232856.db2.gz	UBSLQVITKCHXEU-UHFFFAOYSA-N	1	2	176.223	0.653	10	30		ACEELO
C#CC[NH2+]Cc1cc(OC)n(C)n1	300993523	572233413	/nfs/dbraw/zinc/23/34/13/572233413.db2.gz	VUUBVRUFCGNVPL-UHFFFAOYSA-N	1	2	179.223	0.152	10	30		ACEELO
C=C[C@@H](C)[NH2+]Cc1ncn(C)n1	235205087	572234485	/nfs/dbraw/zinc/23/44/85/572234485.db2.gz	WOOFOIJHQGEUIE-SSDOTTSWSA-N	1	2	166.228	0.479	10	30		ACEELO
C#CCC[NH2+]CC(=O)OC(C)(C)C	70534813	572235713	/nfs/dbraw/zinc/23/57/13/572235713.db2.gz	AHVPFXAHWDGUQV-UHFFFAOYSA-N	1	2	183.251	0.941	10	30		ACEELO
C=CCCC[NH2+]CC(=O)OC	70591220	572239170	/nfs/dbraw/zinc/23/91/70/572239170.db2.gz	UXXKHFMQOCNOMJ-UHFFFAOYSA-N	1	2	157.213	0.715	10	30		ACEELO
C[N@@H+](C[C@@H]1CCCO1)C[C@](C)(N)C#N	45177315	572243172	/nfs/dbraw/zinc/24/31/72/572243172.db2.gz	YYAWTOWYDWPYKL-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C=CC[N@@H+]1CCC(=O)C12CCOCC2	712018749	572241974	/nfs/dbraw/zinc/24/19/74/572241974.db2.gz	BLZVLPZMLVSZBI-UHFFFAOYSA-N	1	2	195.262	0.996	10	30		ACEELO
C=CC[N@H+]1CCC(=O)C12CCOCC2	712018749	572241975	/nfs/dbraw/zinc/24/19/75/572241975.db2.gz	BLZVLPZMLVSZBI-UHFFFAOYSA-N	1	2	195.262	0.996	10	30		ACEELO
C[C@H](C#N)N(C)CC[NH+]1CCOCC1	45143632	572242260	/nfs/dbraw/zinc/24/22/60/572242260.db2.gz	NTIPWPXBTYZDMH-SNVBAGLBSA-N	1	2	197.282	0.162	10	30		ACEELO
C[C@@H](C#N)N(C)CC[NH+]1CCOCC1	45143630	572243360	/nfs/dbraw/zinc/24/33/60/572243360.db2.gz	NTIPWPXBTYZDMH-JTQLQIEISA-N	1	2	197.282	0.162	10	30		ACEELO
COC[C@H](C)[N@H+](C)C[C@](C)(N)C#N	45176980	572242817	/nfs/dbraw/zinc/24/28/17/572242817.db2.gz	NXXVOAUYWQCUQW-DTWKUNHWSA-N	1	2	185.271	0.194	10	30		ACEELO
COC[C@H](C)[N@@H+](C)C[C@](C)(N)C#N	45176980	572242819	/nfs/dbraw/zinc/24/28/19/572242819.db2.gz	NXXVOAUYWQCUQW-DTWKUNHWSA-N	1	2	185.271	0.194	10	30		ACEELO
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CCCC[C@H]([NH2+]CCC#N)C(N)=O	238229671	572396580	/nfs/dbraw/zinc/39/65/80/572396580.db2.gz	QQOFHLMYCLXHNV-QMMMGPOBSA-N	1	2	183.255	0.534	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)C[C@H](C)CO	308014647	572400340	/nfs/dbraw/zinc/40/03/40/572400340.db2.gz	GWSYYQGKFKMZKC-IUCAKERBSA-N	1	2	170.256	0.849	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)C[C@H](C)CO	308014647	572400344	/nfs/dbraw/zinc/40/03/44/572400344.db2.gz	GWSYYQGKFKMZKC-IUCAKERBSA-N	1	2	170.256	0.849	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)C[C@@H](C)CO	308014648	572401600	/nfs/dbraw/zinc/40/16/00/572401600.db2.gz	GWSYYQGKFKMZKC-RKDXNWHRSA-N	1	2	170.256	0.849	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)C[C@@H](C)CO	308014648	572401605	/nfs/dbraw/zinc/40/16/05/572401605.db2.gz	GWSYYQGKFKMZKC-RKDXNWHRSA-N	1	2	170.256	0.849	10	30		ACEELO
COCc1ccccc1N/C(N)=[NH+]/O	52834697	572402236	/nfs/dbraw/zinc/40/22/36/572402236.db2.gz	UIHOIOPXQXCKIN-UHFFFAOYSA-N	1	2	195.222	0.949	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)C[C@@H](C)CO	308013879	572402251	/nfs/dbraw/zinc/40/22/51/572402251.db2.gz	GWSYYQGKFKMZKC-BDAKNGLRSA-N	1	2	170.256	0.849	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)C[C@@H](C)CO	308013879	572402254	/nfs/dbraw/zinc/40/22/54/572402254.db2.gz	GWSYYQGKFKMZKC-BDAKNGLRSA-N	1	2	170.256	0.849	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)C[C@H](C)CO	308013886	572403182	/nfs/dbraw/zinc/40/31/82/572403182.db2.gz	GWSYYQGKFKMZKC-DTWKUNHWSA-N	1	2	170.256	0.849	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)C[C@H](C)CO	308013886	572403186	/nfs/dbraw/zinc/40/31/86/572403186.db2.gz	GWSYYQGKFKMZKC-DTWKUNHWSA-N	1	2	170.256	0.849	10	30		ACEELO
C#CC[N@@H+](C)Cc1cc(C)ncn1	307216405	572404038	/nfs/dbraw/zinc/40/40/38/572404038.db2.gz	FIQQIAYDVZUBOI-UHFFFAOYSA-N	1	2	175.235	0.850	10	30		ACEELO
C#CC[N@H+](C)Cc1cc(C)ncn1	307216405	572404040	/nfs/dbraw/zinc/40/40/40/572404040.db2.gz	FIQQIAYDVZUBOI-UHFFFAOYSA-N	1	2	175.235	0.850	10	30		ACEELO
N#Cc1cccc(OC[C@@H]([NH3+])C#N)c1	402395916	572405241	/nfs/dbraw/zinc/40/52/41/572405241.db2.gz	XKMTYNURUGGOBL-VIFPVBQESA-N	1	2	187.202	0.788	10	30		ACEELO
N#Cc1cccc(OC[C@H]([NH3+])C#N)c1	402395915	572405603	/nfs/dbraw/zinc/40/56/03/572405603.db2.gz	XKMTYNURUGGOBL-SECBINFHSA-N	1	2	187.202	0.788	10	30		ACEELO
CC[C@H]([NH2+]Cc1ccno1)/C(N)=N/O	231899239	572409066	/nfs/dbraw/zinc/40/90/66/572409066.db2.gz	GVNHPVYUZZVKSB-ZETCQYMHSA-N	1	2	198.226	0.289	10	30		ACEELO
C=C([C@H]([NH3+])c1nnc[nH]1)C(F)(F)F	307259899	572409068	/nfs/dbraw/zinc/40/90/68/572409068.db2.gz	DBLCQYGIYWBOGR-BYPYZUCNSA-N	1	2	192.144	0.923	10	30		ACEELO
C=C([C@H]([NH3+])c1nc[nH]n1)C(F)(F)F	307259899	572409072	/nfs/dbraw/zinc/40/90/72/572409072.db2.gz	DBLCQYGIYWBOGR-BYPYZUCNSA-N	1	2	192.144	0.923	10	30		ACEELO
CC#CCC(=O)Cn1cc[nH+]c1	307273336	572410116	/nfs/dbraw/zinc/41/01/16/572410116.db2.gz	WGRDPHTWBVKQDF-UHFFFAOYSA-N	1	2	162.192	0.866	10	30		ACEELO
C#CC[N@@H+]1CCc2cncnc2C1	307221276	572410885	/nfs/dbraw/zinc/41/08/85/572410885.db2.gz	PSRXQQPOKNIOAJ-UHFFFAOYSA-N	1	2	173.219	0.468	10	30		ACEELO
C#CC[N@H+]1CCc2cncnc2C1	307221276	572410891	/nfs/dbraw/zinc/41/08/91/572410891.db2.gz	PSRXQQPOKNIOAJ-UHFFFAOYSA-N	1	2	173.219	0.468	10	30		ACEELO
CN(C)C=[NH+]c1nn2cnnc2s1	379415457	572412206	/nfs/dbraw/zinc/41/22/06/572412206.db2.gz	PYXVZHNREQIBHB-UHFFFAOYSA-N	1	2	196.239	0.407	10	30		ACEELO
CCCC[C@@H]([NH2+]CCC#N)C(N)=O	238793967	572412516	/nfs/dbraw/zinc/41/25/16/572412516.db2.gz	QQOFHLMYCLXHNV-MRVPVSSYSA-N	1	2	183.255	0.534	10	30		ACEELO
C#CCC[NH2+][C@@H]1C[C@@H](C)OC1=O	307284912	572414050	/nfs/dbraw/zinc/41/40/50/572414050.db2.gz	LPMMNZNIBDDFJD-HTQZYQBOSA-N	1	2	167.208	0.303	10	30		ACEELO
C#CCNC(=O)[C@@H]([NH3+])c1ccco1	307221478	572417407	/nfs/dbraw/zinc/41/74/07/572417407.db2.gz	YBJBDGIPBZLQRM-QMMMGPOBSA-N	1	2	178.191	0.029	10	30		ACEELO
C[NH2+][C@H](C#N)CCn1ccnc1C#N	87342624	572419473	/nfs/dbraw/zinc/41/94/73/572419473.db2.gz	JUYNYHLHOKUQCU-QMMMGPOBSA-N	1	2	189.222	0.256	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1nnc(C)s1	307206439	572424320	/nfs/dbraw/zinc/42/43/20/572424320.db2.gz	IJQNJMWJURUOAY-LURJTMIESA-N	1	2	181.264	0.958	10	30		ACEELO
C#CCNC(=O)[C@H]([NH3+])c1ccco1	307221473	572422593	/nfs/dbraw/zinc/42/25/93/572422593.db2.gz	YBJBDGIPBZLQRM-MRVPVSSYSA-N	1	2	178.191	0.029	10	30		ACEELO
C[NH2+][C@@H](C#N)CCn1ccnc1C#N	87342626	572422831	/nfs/dbraw/zinc/42/28/31/572422831.db2.gz	JUYNYHLHOKUQCU-MRVPVSSYSA-N	1	2	189.222	0.256	10	30		ACEELO
C#CCC[NH2+][C@H]1C[C@@H](C)OC1=O	307284919	572423905	/nfs/dbraw/zinc/42/39/05/572423905.db2.gz	LPMMNZNIBDDFJD-SFYZADRCSA-N	1	2	167.208	0.303	10	30		ACEELO
C#CCC[NH2+][C@@H]1C[C@H](C)OC1=O	307284916	572423767	/nfs/dbraw/zinc/42/37/67/572423767.db2.gz	LPMMNZNIBDDFJD-JGVFFNPUSA-N	1	2	167.208	0.303	10	30		ACEELO
C[C@@H](CCCO)[NH2+][C@H](C)C#N	87359373	572424929	/nfs/dbraw/zinc/42/49/29/572424929.db2.gz	LNFLVQNMXTWEQS-JGVFFNPUSA-N	1	2	156.229	0.649	10	30		ACEELO
CCOC(=O)[C@H](CC)[NH2+]CCS	238798560	572425384	/nfs/dbraw/zinc/42/53/84/572425384.db2.gz	JBWABYXHVCAMQQ-ZETCQYMHSA-N	1	2	191.296	0.848	10	30		ACEELO
C[C@@H](C#N)[NH2+][C@@H](C)CCCO	87359371	572425764	/nfs/dbraw/zinc/42/57/64/572425764.db2.gz	LNFLVQNMXTWEQS-YUMQZZPRSA-N	1	2	156.229	0.649	10	30		ACEELO
C[C@H](C#N)[NH2+][C@H](C)CCCO	87359374	572426357	/nfs/dbraw/zinc/42/63/57/572426357.db2.gz	LNFLVQNMXTWEQS-HTQZYQBOSA-N	1	2	156.229	0.649	10	30		ACEELO
C[C@@H](C#N)[NH2+][C@H](C)CCCO	87359372	572426457	/nfs/dbraw/zinc/42/64/57/572426457.db2.gz	LNFLVQNMXTWEQS-SFYZADRCSA-N	1	2	156.229	0.649	10	30		ACEELO
COC(=O)[C@H](C)[NH2+]CC1(CC#N)CC1	83853986	572426902	/nfs/dbraw/zinc/42/69/02/572426902.db2.gz	AEDSDRQZWBWYFK-QMMMGPOBSA-N	1	2	196.250	0.831	10	30		ACEELO
COC(=O)[C@@H](C)[NH2+]CC1(CC#N)CC1	83853987	572427772	/nfs/dbraw/zinc/42/77/72/572427772.db2.gz	AEDSDRQZWBWYFK-MRVPVSSYSA-N	1	2	196.250	0.831	10	30		ACEELO
C=C1C[N@H+](CCO)C[C@@H]2CCCCN12	307255186	572429637	/nfs/dbraw/zinc/42/96/37/572429637.db2.gz	ZDHIUWSYIVDUKC-NSHDSACASA-N	1	2	196.294	0.663	10	30		ACEELO
C=C1C[N@@H+](CCO)C[C@@H]2CCCCN12	307255186	572429639	/nfs/dbraw/zinc/42/96/39/572429639.db2.gz	ZDHIUWSYIVDUKC-NSHDSACASA-N	1	2	196.294	0.663	10	30		ACEELO
CC[C@H](CCO)C[NH2+][C@H](C)C#N	87366249	572430683	/nfs/dbraw/zinc/43/06/83/572430683.db2.gz	BPGDTGNLYIUGDV-RKDXNWHRSA-N	1	2	170.256	0.897	10	30		ACEELO
CC[C@@H](CCO)C[NH2+][C@@H](C)C#N	87366243	572430760	/nfs/dbraw/zinc/43/07/60/572430760.db2.gz	BPGDTGNLYIUGDV-IUCAKERBSA-N	1	2	170.256	0.897	10	30		ACEELO
C#CCC[NH2+][C@H]1C[C@H](C)OC1=O	307284921	572430932	/nfs/dbraw/zinc/43/09/32/572430932.db2.gz	LPMMNZNIBDDFJD-YUMQZZPRSA-N	1	2	167.208	0.303	10	30		ACEELO
C#CC[C@H]([NH2+]C(C)(C)C)C(=O)OC	238799078	572432547	/nfs/dbraw/zinc/43/25/47/572432547.db2.gz	SECSHKZLIYZVNT-QMMMGPOBSA-N	1	2	183.251	0.939	10	30		ACEELO
N#Cc1ccccc1-c1[nH+]cn(N)c1N	236371330	572432629	/nfs/dbraw/zinc/43/26/29/572432629.db2.gz	YAPZEUYBAUNGAS-UHFFFAOYSA-N	1	2	199.217	0.718	10	30		ACEELO
CC[C@H](CCO)C[NH2+][C@@H](C)C#N	87366245	572432637	/nfs/dbraw/zinc/43/26/37/572432637.db2.gz	BPGDTGNLYIUGDV-DTWKUNHWSA-N	1	2	170.256	0.897	10	30		ACEELO
C#CCc1c[nH+]cn1C	307397601	572433018	/nfs/dbraw/zinc/43/30/18/572433018.db2.gz	RHLMFAOUVZWRMY-UHFFFAOYSA-N	1	2	120.155	0.596	10	30		ACEELO
CC[C@@H](CCO)C[NH2+][C@H](C)C#N	87366247	572433099	/nfs/dbraw/zinc/43/30/99/572433099.db2.gz	BPGDTGNLYIUGDV-BDAKNGLRSA-N	1	2	170.256	0.897	10	30		ACEELO
CC[C@H](CCO)C[NH2+]CC#N	87367251	572433697	/nfs/dbraw/zinc/43/36/97/572433697.db2.gz	ORQXGHDJUQVLLY-MRVPVSSYSA-N	1	2	156.229	0.508	10	30		ACEELO
CC[C@@H](CCO)C[NH2+]CC#N	87367249	572433885	/nfs/dbraw/zinc/43/38/85/572433885.db2.gz	ORQXGHDJUQVLLY-QMMMGPOBSA-N	1	2	156.229	0.508	10	30		ACEELO
COC(=O)[C@H](CS)[NH2+]CC(C)C	238799592	572436160	/nfs/dbraw/zinc/43/61/60/572436160.db2.gz	AKQJNYVIPBVUIK-ZETCQYMHSA-N	1	2	191.296	0.703	10	30		ACEELO
CCOC(=O)C=C(O)C=C(C)[NH2+]C	308026360	572437169	/nfs/dbraw/zinc/43/71/69/572437169.db2.gz	XHSDOSIOBIQLTK-ALCCZGGFSA-N	1	2	185.223	0.632	10	30		ACEELO
CN(CCC(F)(F)F)C[C@H]([NH3+])C#N	83890365	572440712	/nfs/dbraw/zinc/44/07/12/572440712.db2.gz	QXSQYRYHRJAQKJ-ZCFIWIBFSA-N	1	2	195.188	0.721	10	30		ACEELO
N#CCn1c[nH+]c2c1CCc1n[nH]cc1-2	74236248	572440122	/nfs/dbraw/zinc/44/01/22/572440122.db2.gz	VJOJGZSVMFILRJ-UHFFFAOYSA-N	1	2	199.217	0.895	10	30		ACEELO
CN(CCC(F)(F)F)C[C@@H]([NH3+])C#N	83890366	572440676	/nfs/dbraw/zinc/44/06/76/572440676.db2.gz	QXSQYRYHRJAQKJ-LURJTMIESA-N	1	2	195.188	0.721	10	30		ACEELO
C[NH2+][C@@H](C#N)CC(C)(C)OC	234441699	572441945	/nfs/dbraw/zinc/44/19/45/572441945.db2.gz	WUMXURARELBUJZ-SSDOTTSWSA-N	1	2	156.229	0.913	10	30		ACEELO
C#CCN1CC[NH+](C/C=C/Cl)CC1	307362850	572442135	/nfs/dbraw/zinc/44/21/35/572442135.db2.gz	GRVKSZSGHXFCGK-ONEGZZNKSA-N	1	2	198.697	0.990	10	30		ACEELO
N[NH+]=C(N)NCC(C1CC1)C1CC1	83895289	572442964	/nfs/dbraw/zinc/44/29/64/572442964.db2.gz	NEJWXPNVVDWDAR-UHFFFAOYSA-N	1	2	182.271	0.201	10	30		ACEELO
C#C[C@H](CC)N1CCCC[NH2+]1	307342863	572445014	/nfs/dbraw/zinc/44/50/14/572445014.db2.gz	KUSFUUISELWQRQ-SECBINFHSA-N	1	2	152.241	0.999	10	30		ACEELO
N/C(CC1(Cn2cc[nH+]c2)CC1)=N\O	83856168	572445824	/nfs/dbraw/zinc/44/58/24/572445824.db2.gz	QNBJBHDRFCPHJE-UHFFFAOYSA-N	1	2	194.238	0.800	10	30		ACEELO
CN[C@](C#N)(Cn1cc[nH+]c1)C1CC1	68903777	572446359	/nfs/dbraw/zinc/44/63/59/572446359.db2.gz	PIGHSRUHUABCGJ-SNVBAGLBSA-N	1	2	190.250	0.775	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@H+](CCO)C1CC1	300947112	572447288	/nfs/dbraw/zinc/44/72/88/572447288.db2.gz	FMCVFLLEFKUOJY-SECBINFHSA-N	1	2	199.250	0.171	10	30		ACEELO
C=C[C@H](C(=O)OC)[N@@H+](CCO)C1CC1	300947112	572447292	/nfs/dbraw/zinc/44/72/92/572447292.db2.gz	FMCVFLLEFKUOJY-SECBINFHSA-N	1	2	199.250	0.171	10	30		ACEELO
N#C[C@]([NH3+])(CO[C@@H]1CCOC1)C1CC1	68907413	572447672	/nfs/dbraw/zinc/44/76/72/572447672.db2.gz	UEKNWFUCRUIEHE-ZJUUUORDSA-N	1	2	196.250	0.423	10	30		ACEELO
CCOC[C@@]([NH3+])(C#N)C1CC1	68906654	572448981	/nfs/dbraw/zinc/44/89/81/572448981.db2.gz	GBTMYQVILWYOSD-QMMMGPOBSA-N	1	2	154.213	0.654	10	30		ACEELO
COCCCOC[C@]([NH3+])(C#N)C1CC1	68904798	572449325	/nfs/dbraw/zinc/44/93/25/572449325.db2.gz	MAJOHFJUWHFTGH-SNVBAGLBSA-N	1	2	198.266	0.671	10	30		ACEELO
CCOC[C@]([NH3+])(C#N)C1CC1	68906658	572450041	/nfs/dbraw/zinc/45/00/41/572450041.db2.gz	GBTMYQVILWYOSD-MRVPVSSYSA-N	1	2	154.213	0.654	10	30		ACEELO
C#CCC(=O)NCc1[nH]c[nH+]c1C	307370203	572463114	/nfs/dbraw/zinc/46/31/14/572463114.db2.gz	OTHSDOCKRUQBNI-UHFFFAOYSA-N	1	2	177.207	0.358	10	30		ACEELO
C#C[C@H]([NH2+]CCC)c1nnc[nH]1	83947896	572463327	/nfs/dbraw/zinc/46/33/27/572463327.db2.gz	XSEZFVCUDMJDRC-ZETCQYMHSA-N	1	2	164.212	0.479	10	30		ACEELO
C#C[C@@H]([NH2+]CCC)c1nnc[nH]1	83947897	572465925	/nfs/dbraw/zinc/46/59/25/572465925.db2.gz	XSEZFVCUDMJDRC-SSDOTTSWSA-N	1	2	164.212	0.479	10	30		ACEELO
CN(C)[C@@]1(C#N)CC[N@H+](C)C1	61992053	572467019	/nfs/dbraw/zinc/46/70/19/572467019.db2.gz	CGDJLTZACGVXIO-MRVPVSSYSA-N	1	2	153.229	0.146	10	30		ACEELO
CN(C)[C@@]1(C#N)CC[N@@H+](C)C1	61992053	572467025	/nfs/dbraw/zinc/46/70/25/572467025.db2.gz	CGDJLTZACGVXIO-MRVPVSSYSA-N	1	2	153.229	0.146	10	30		ACEELO
CN(C)[C@]1(C#N)CC[N@H+](C)C1	61992052	572467160	/nfs/dbraw/zinc/46/71/60/572467160.db2.gz	CGDJLTZACGVXIO-QMMMGPOBSA-N	1	2	153.229	0.146	10	30		ACEELO
CN(C)[C@]1(C#N)CC[N@@H+](C)C1	61992052	572467165	/nfs/dbraw/zinc/46/71/65/572467165.db2.gz	CGDJLTZACGVXIO-QMMMGPOBSA-N	1	2	153.229	0.146	10	30		ACEELO
COCCCC[NH2+][C@@H](C)C#N	44658576	572467311	/nfs/dbraw/zinc/46/73/11/572467311.db2.gz	WKUOOQRSEMTJNR-QMMMGPOBSA-N	1	2	156.229	0.915	10	30		ACEELO
CN(C)[C@@]1(C#N)CC[N@@H+](C2CC2)C1	61992055	572467961	/nfs/dbraw/zinc/46/79/61/572467961.db2.gz	HJLUHVRTFHQPMM-SNVBAGLBSA-N	1	2	179.267	0.678	10	30		ACEELO
CN(C)[C@@]1(C#N)CC[N@H+](C2CC2)C1	61992055	572467965	/nfs/dbraw/zinc/46/79/65/572467965.db2.gz	HJLUHVRTFHQPMM-SNVBAGLBSA-N	1	2	179.267	0.678	10	30		ACEELO
CC(C)C[NH2+][C@]1(C#N)CCN(C)C1	61990924	572468406	/nfs/dbraw/zinc/46/84/06/572468406.db2.gz	WRSYWVREHBZUAR-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CC(C)C[NH2+][C@@]1(C#N)CCN(C)C1	61990925	572468603	/nfs/dbraw/zinc/46/86/03/572468603.db2.gz	WRSYWVREHBZUAR-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
C[N@@H+]1CC[C@](C#N)(N2CCCC2)C1	61992061	572469907	/nfs/dbraw/zinc/46/99/07/572469907.db2.gz	IBAZGGOCGLDLQC-SNVBAGLBSA-N	1	2	179.267	0.680	10	30		ACEELO
C[N@H+]1CC[C@](C#N)(N2CCCC2)C1	61992061	572469911	/nfs/dbraw/zinc/46/99/11/572469911.db2.gz	IBAZGGOCGLDLQC-SNVBAGLBSA-N	1	2	179.267	0.680	10	30		ACEELO
CCN(CC)[C@]1(C#N)CC[N@H+](C)C1	61992056	572469990	/nfs/dbraw/zinc/46/99/90/572469990.db2.gz	FGXQVFXBPAXUBZ-JTQLQIEISA-N	1	2	181.283	0.926	10	30		ACEELO
CCN(CC)[C@]1(C#N)CC[N@@H+](C)C1	61992056	572469993	/nfs/dbraw/zinc/46/99/93/572469993.db2.gz	FGXQVFXBPAXUBZ-JTQLQIEISA-N	1	2	181.283	0.926	10	30		ACEELO
C[C@H](C/C(N)=N/O)[NH2+]CC(F)F	147788201	572470823	/nfs/dbraw/zinc/47/08/23/572470823.db2.gz	XCUWGGIPKHNJHW-SCSAIBSYSA-N	1	2	181.186	0.366	10	30		ACEELO
CCN(CC#N)Cc1[nH]cc[nH+]1	308038289	572470905	/nfs/dbraw/zinc/47/09/05/572470905.db2.gz	LSWOJGBJYQBDDS-UHFFFAOYSA-N	1	2	164.212	0.755	10	30		ACEELO
C[N@@H+]1CC[C@@](C#N)(N2CCCC2)C1	61992060	572471091	/nfs/dbraw/zinc/47/10/91/572471091.db2.gz	IBAZGGOCGLDLQC-JTQLQIEISA-N	1	2	179.267	0.680	10	30		ACEELO
C[N@H+]1CC[C@@](C#N)(N2CCCC2)C1	61992060	572471096	/nfs/dbraw/zinc/47/10/96/572471096.db2.gz	IBAZGGOCGLDLQC-JTQLQIEISA-N	1	2	179.267	0.680	10	30		ACEELO
CCN(CC)[C@@]1(C#N)CC[N@H+](C)C1	61992057	572471306	/nfs/dbraw/zinc/47/13/06/572471306.db2.gz	FGXQVFXBPAXUBZ-SNVBAGLBSA-N	1	2	181.283	0.926	10	30		ACEELO
CCN(CC)[C@@]1(C#N)CC[N@@H+](C)C1	61992057	572471313	/nfs/dbraw/zinc/47/13/13/572471313.db2.gz	FGXQVFXBPAXUBZ-SNVBAGLBSA-N	1	2	181.283	0.926	10	30		ACEELO
CN(C)[C@]1(C#N)CC[N@@H+](C2CC2)C1	61992054	572471596	/nfs/dbraw/zinc/47/15/96/572471596.db2.gz	HJLUHVRTFHQPMM-JTQLQIEISA-N	1	2	179.267	0.678	10	30		ACEELO
CN(C)[C@]1(C#N)CC[N@H+](C2CC2)C1	61992054	572471599	/nfs/dbraw/zinc/47/15/99/572471599.db2.gz	HJLUHVRTFHQPMM-JTQLQIEISA-N	1	2	179.267	0.678	10	30		ACEELO
C#CC(C)(C)[NH2+]Cc1ncnn1CC	83978248	572472978	/nfs/dbraw/zinc/47/29/78/572472978.db2.gz	CJGZEYNHABKYAU-UHFFFAOYSA-N	1	2	192.266	0.799	10	30		ACEELO
C#CC[NH2+]Cc1ncnn1CC	83977222	572473205	/nfs/dbraw/zinc/47/32/05/572473205.db2.gz	BDZBYSMHIVNDRQ-UHFFFAOYSA-N	1	2	164.212	0.021	10	30		ACEELO
C#CC[NH2+]Cc1ncnn1CCC	83977220	572473277	/nfs/dbraw/zinc/47/32/77/572473277.db2.gz	LFCABUICQRKLGY-UHFFFAOYSA-N	1	2	178.239	0.411	10	30		ACEELO
C#CC[NH2+]Cc1ncnn1CC(C)C	83977219	572473405	/nfs/dbraw/zinc/47/34/05/572473405.db2.gz	DBFNOSWDULBNDG-UHFFFAOYSA-N	1	2	192.266	0.657	10	30		ACEELO
C#CC[NH2+]Cc1ncnn1C(C)C	83977216	572474860	/nfs/dbraw/zinc/47/48/60/572474860.db2.gz	NFHGIMCGSAGRAC-UHFFFAOYSA-N	1	2	178.239	0.582	10	30		ACEELO
C=CCNC(=O)c1ccc(C)[nH+]c1N	76904648	572477175	/nfs/dbraw/zinc/47/71/75/572477175.db2.gz	KSROZQYAKWFGRK-UHFFFAOYSA-N	1	2	191.234	0.888	10	30		ACEELO
C[C@@H](C=O)N(C)Cc1[nH]cc[nH+]1	714456149	572479420	/nfs/dbraw/zinc/47/94/20/572479420.db2.gz	DRYYGTIAGAHGLK-ZETCQYMHSA-N	1	2	167.212	0.429	10	30		ACEELO
CSC[C@@H](C)COC[C@H]([NH3+])C#N	402451492	572480286	/nfs/dbraw/zinc/48/02/86/572480286.db2.gz	SQOMXWLFEFIWQN-JGVFFNPUSA-N	1	2	188.296	0.853	10	30		ACEELO
CSC[C@H](C)COC[C@H]([NH3+])C#N	402451491	572481645	/nfs/dbraw/zinc/48/16/45/572481645.db2.gz	SQOMXWLFEFIWQN-HTQZYQBOSA-N	1	2	188.296	0.853	10	30		ACEELO
C[C@H](C=O)N(C)Cc1[nH]cc[nH+]1	714456148	572481768	/nfs/dbraw/zinc/48/17/68/572481768.db2.gz	DRYYGTIAGAHGLK-SSDOTTSWSA-N	1	2	167.212	0.429	10	30		ACEELO
C#C[C@H]([NH2+]C)c1cc(OC)n(C)n1	300973321	572482930	/nfs/dbraw/zinc/48/29/30/572482930.db2.gz	QBNRFSLWDVCLCN-ZETCQYMHSA-N	1	2	179.223	0.322	10	30		ACEELO
C#CC[N@@H+](C)[C@H](C)C=O	714457839	572484343	/nfs/dbraw/zinc/48/43/43/572484343.db2.gz	KJFXIRFQLYRLOF-SSDOTTSWSA-N	1	2	125.171	0.139	10	30		ACEELO
C#CC[N@H+](C)[C@H](C)C=O	714457839	572484345	/nfs/dbraw/zinc/48/43/45/572484345.db2.gz	KJFXIRFQLYRLOF-SSDOTTSWSA-N	1	2	125.171	0.139	10	30		ACEELO
C[N@@H+]1CC[C@@H](C#N)[C@@H](C#N)C1	250588418	572484693	/nfs/dbraw/zinc/48/46/93/572484693.db2.gz	GZUUAEKVVJDRHE-YUMQZZPRSA-N	1	2	149.197	0.601	10	30		ACEELO
C[N@H+]1CC[C@@H](C#N)[C@@H](C#N)C1	250588418	572484697	/nfs/dbraw/zinc/48/46/97/572484697.db2.gz	GZUUAEKVVJDRHE-YUMQZZPRSA-N	1	2	149.197	0.601	10	30		ACEELO
C#CC[N@@H+](C)[C@@H](C)C=O	714457840	572487756	/nfs/dbraw/zinc/48/77/56/572487756.db2.gz	KJFXIRFQLYRLOF-ZETCQYMHSA-N	1	2	125.171	0.139	10	30		ACEELO
C#CC[N@H+](C)[C@@H](C)C=O	714457840	572487758	/nfs/dbraw/zinc/48/77/58/572487758.db2.gz	KJFXIRFQLYRLOF-ZETCQYMHSA-N	1	2	125.171	0.139	10	30		ACEELO
C[C@H](C#N)N(C)Cc1[nH+]ccn1C	62251940	572489164	/nfs/dbraw/zinc/48/91/64/572489164.db2.gz	QBUBTUVOFXCPKQ-MRVPVSSYSA-N	1	2	178.239	0.764	10	30		ACEELO
C[C@@H](C#N)N(C)Cc1[nH+]ccn1C	62251939	572491050	/nfs/dbraw/zinc/49/10/50/572491050.db2.gz	QBUBTUVOFXCPKQ-QMMMGPOBSA-N	1	2	178.239	0.764	10	30		ACEELO
C#CCCCN1CCC[NH2+]1	307420569	572493817	/nfs/dbraw/zinc/49/38/17/572493817.db2.gz	MDNZLXNCAHSPPM-UHFFFAOYSA-N	1	2	138.214	0.610	10	30		ACEELO
CCc1nc(CC)n(C[C@H]([NH3+])C#N)n1	84065963	572494083	/nfs/dbraw/zinc/49/40/83/572494083.db2.gz	GBATUUDWDGWBJL-SSDOTTSWSA-N	1	2	193.254	0.254	10	30		ACEELO
Cc1nc(N)c(C=NO)c[nH+]1	307773920	572494812	/nfs/dbraw/zinc/49/48/12/572494812.db2.gz	LPMNRNYWBCLMJF-UHFFFAOYSA-N	1	2	152.157	0.175	10	30		ACEELO
C=CCC(=O)NCc1c[nH+]c[nH]1	84081785	572495069	/nfs/dbraw/zinc/49/50/69/572495069.db2.gz	ZVHXJCXOUKSAMB-UHFFFAOYSA-N	1	2	165.196	0.602	10	30		ACEELO
C=CCC(=O)NCc1c[nH]c[nH+]1	84081785	572495075	/nfs/dbraw/zinc/49/50/75/572495075.db2.gz	ZVHXJCXOUKSAMB-UHFFFAOYSA-N	1	2	165.196	0.602	10	30		ACEELO
C=CCOC(=O)NCc1c[nH]c[nH+]1	84081818	572495147	/nfs/dbraw/zinc/49/51/47/572495147.db2.gz	YHAYJKVIRRVWGA-UHFFFAOYSA-N	1	2	181.195	0.822	10	30		ACEELO
CC[NH2+][C@@H](C#N)CCOC	62444496	572495151	/nfs/dbraw/zinc/49/51/51/572495151.db2.gz	WSPDPNZOCOZHET-SSDOTTSWSA-N	1	2	142.202	0.525	10	30		ACEELO
C=CCOC(=O)NCc1c[nH+]c[nH]1	84081818	572495143	/nfs/dbraw/zinc/49/51/43/572495143.db2.gz	YHAYJKVIRRVWGA-UHFFFAOYSA-N	1	2	181.195	0.822	10	30		ACEELO
CCc1nc(CC)n(C[C@@H]([NH3+])C#N)n1	84065964	572495409	/nfs/dbraw/zinc/49/54/09/572495409.db2.gz	GBATUUDWDGWBJL-ZETCQYMHSA-N	1	2	193.254	0.254	10	30		ACEELO
N#C[C@@H]([NH3+])CCOC[C@H]1CCCO1	62442727	572495456	/nfs/dbraw/zinc/49/54/56/572495456.db2.gz	QGCGWRLZSNDQSO-DTWKUNHWSA-N	1	2	184.239	0.423	10	30		ACEELO
CCCOCC[C@H](C#N)[NH2+]C	62447829	572495537	/nfs/dbraw/zinc/49/55/37/572495537.db2.gz	CWTMEMJVFCAOKF-MRVPVSSYSA-N	1	2	156.229	0.915	10	30		ACEELO
CCSCC[C@@H]([NH3+])C#N	62452294	572495897	/nfs/dbraw/zinc/49/58/97/572495897.db2.gz	LEOUIABQHXPLGO-ZCFIWIBFSA-N	1	2	144.243	0.980	10	30		ACEELO
CCSCC[C@H]([NH3+])C#N	62452290	572496230	/nfs/dbraw/zinc/49/62/30/572496230.db2.gz	LEOUIABQHXPLGO-LURJTMIESA-N	1	2	144.243	0.980	10	30		ACEELO
Cc1cnn(CC[C@@H]([NH3+])C#N)c1	62440298	572496460	/nfs/dbraw/zinc/49/64/60/572496460.db2.gz	DCTHGTVXRNEUNF-MRVPVSSYSA-N	1	2	164.212	0.433	10	30		ACEELO
CCOCC[C@H](C#N)[NH2+]C	62444561	572496478	/nfs/dbraw/zinc/49/64/78/572496478.db2.gz	VUCCZJSEOYUXDI-SSDOTTSWSA-N	1	2	142.202	0.525	10	30		ACEELO
CCOCC[C@@H](C#N)[NH2+]C	62444558	572496771	/nfs/dbraw/zinc/49/67/71/572496771.db2.gz	VUCCZJSEOYUXDI-ZETCQYMHSA-N	1	2	142.202	0.525	10	30		ACEELO
CC[NH2+][C@H](C#N)CCOC	62444495	572497440	/nfs/dbraw/zinc/49/74/40/572497440.db2.gz	WSPDPNZOCOZHET-ZETCQYMHSA-N	1	2	142.202	0.525	10	30		ACEELO
CC(C)OCCOCC[C@H]([NH3+])C#N	62443940	572497632	/nfs/dbraw/zinc/49/76/32/572497632.db2.gz	DLMUWQDVDSSKSW-VIFPVBQESA-N	1	2	186.255	0.669	10	30		ACEELO
N#C[C@H]([NH3+])CCOCC1CCOCC1	62450979	572497765	/nfs/dbraw/zinc/49/77/65/572497765.db2.gz	NFPCLGFSOFHSLD-SNVBAGLBSA-N	1	2	198.266	0.671	10	30		ACEELO
CCC[NH2+][C@H](C#N)CCOC	62444485	572498308	/nfs/dbraw/zinc/49/83/08/572498308.db2.gz	UOVQPPDCLCMELE-QMMMGPOBSA-N	1	2	156.229	0.915	10	30		ACEELO
Cc1cnn(CC[C@H]([NH3+])C#N)c1	62440296	572498907	/nfs/dbraw/zinc/49/89/07/572498907.db2.gz	DCTHGTVXRNEUNF-QMMMGPOBSA-N	1	2	164.212	0.433	10	30		ACEELO
CC(C)COCC[C@@H]([NH3+])C#N	62443284	572499050	/nfs/dbraw/zinc/49/90/50/572499050.db2.gz	FNHWBBRRTOSTEN-MRVPVSSYSA-N	1	2	156.229	0.900	10	30		ACEELO
COCCCOCC[C@@H]([NH3+])C#N	62441147	572499317	/nfs/dbraw/zinc/49/93/17/572499317.db2.gz	GSKWGHGWAUQPIG-MRVPVSSYSA-N	1	2	172.228	0.280	10	30		ACEELO
C[N@@H+](CCC#N)CCC=O	62540357	572500553	/nfs/dbraw/zinc/50/05/53/572500553.db2.gz	SXISMMBIXOQTPJ-UHFFFAOYSA-N	1	2	140.186	0.421	10	30		ACEELO
C[N@H+](CCC#N)CCC=O	62540357	572500558	/nfs/dbraw/zinc/50/05/58/572500558.db2.gz	SXISMMBIXOQTPJ-UHFFFAOYSA-N	1	2	140.186	0.421	10	30		ACEELO
C#CC[NH+]1CC(C)(OCC)C1	307499882	572503741	/nfs/dbraw/zinc/50/37/41/572503741.db2.gz	LYSNSIKPVCAKER-UHFFFAOYSA-N	1	2	153.225	0.730	10	30		ACEELO
C#C[C@H](C)N1CCC[NH2+]1	307495063	572503203	/nfs/dbraw/zinc/50/32/03/572503203.db2.gz	JDULPYKUVQWCIZ-ZETCQYMHSA-N	1	2	124.187	0.218	10	30		ACEELO
CCON=C(N)c1[nH+]cn(CC)c1N	238272641	572503493	/nfs/dbraw/zinc/50/34/93/572503493.db2.gz	KTOUFMHRGYYJCD-UHFFFAOYSA-N	1	2	197.242	0.142	10	30		ACEELO
C=C(Cl)C[N@H+]1CCOC[C@H](O)C1	307453566	572503979	/nfs/dbraw/zinc/50/39/79/572503979.db2.gz	SUPCPWGTAGWALT-MRVPVSSYSA-N	1	2	191.658	0.432	10	30		ACEELO
C=C(Cl)C[N@@H+]1CCOC[C@H](O)C1	307453566	572503981	/nfs/dbraw/zinc/50/39/81/572503981.db2.gz	SUPCPWGTAGWALT-MRVPVSSYSA-N	1	2	191.658	0.432	10	30		ACEELO
CC#CCC[NH2+][C@H](C(=O)OC)C1CC1	234545910	572504443	/nfs/dbraw/zinc/50/44/43/572504443.db2.gz	MBNSJCNUMASFHE-JTQLQIEISA-N	1	2	195.262	0.941	10	30		ACEELO
C[NH2+][C@](C)(C#N)CCOC	45043773	572505031	/nfs/dbraw/zinc/50/50/31/572505031.db2.gz	YBOABIXZMXPKRD-ZETCQYMHSA-N	1	2	142.202	0.525	10	30		ACEELO
O=c1cc(C=[NH+]CCO)[nH]c(=S)[nH]1	308044325	572507079	/nfs/dbraw/zinc/50/70/79/572507079.db2.gz	FEUAAVYTKLZSOG-YWEYNIOJSA-N	1	2	199.235	0.256	10	30		ACEELO
C#C[C@H](CC)N1CCC[NH2+]1	307489982	572510093	/nfs/dbraw/zinc/51/00/93/572510093.db2.gz	FRCMKOSJEWJYBH-MRVPVSSYSA-N	1	2	138.214	0.609	10	30		ACEELO
C[C@@H](C=NO)[N@H+](C)Cc1cnccn1	714466018	572509599	/nfs/dbraw/zinc/50/95/99/572509599.db2.gz	HXZOOBZMQYDPLU-QMMMGPOBSA-N	1	2	194.238	0.757	10	30		ACEELO
C[C@@H](C=NO)[N@@H+](C)Cc1cnccn1	714466018	572509601	/nfs/dbraw/zinc/50/96/01/572509601.db2.gz	HXZOOBZMQYDPLU-QMMMGPOBSA-N	1	2	194.238	0.757	10	30		ACEELO
CCCNC(=[NH+]N)c1cn[nH]c1	62779960	572511229	/nfs/dbraw/zinc/51/12/29/572511229.db2.gz	QZPKLMRAXMRHID-UHFFFAOYSA-N	1	2	167.216	0.030	10	30		ACEELO
C=C(Cl)C[N@H+]1CCOC[C@@H](O)C1	307453567	572511494	/nfs/dbraw/zinc/51/14/94/572511494.db2.gz	SUPCPWGTAGWALT-QMMMGPOBSA-N	1	2	191.658	0.432	10	30		ACEELO
C=C(Cl)C[N@@H+]1CCOC[C@@H](O)C1	307453567	572511500	/nfs/dbraw/zinc/51/15/00/572511500.db2.gz	SUPCPWGTAGWALT-QMMMGPOBSA-N	1	2	191.658	0.432	10	30		ACEELO
C#CCCC[NH+]1C2COCC1COC2	307449895	572512576	/nfs/dbraw/zinc/51/25/76/572512576.db2.gz	NPQZVVXUFYUZRN-UHFFFAOYSA-N	1	2	195.262	0.499	10	30		ACEELO
C[N@H+]1C=CC=CC(=O)C1	196486852	572513440	/nfs/dbraw/zinc/51/34/40/572513440.db2.gz	LTANNPUVXNXEFX-UHFFFAOYSA-N	1	2	123.155	0.571	10	30		ACEELO
C[N@@H+]1C=CC=CC(=O)C1	196486852	572513444	/nfs/dbraw/zinc/51/34/44/572513444.db2.gz	LTANNPUVXNXEFX-UHFFFAOYSA-N	1	2	123.155	0.571	10	30		ACEELO
CCSC[C@@](C)([NH3+])C#N	45216763	572516934	/nfs/dbraw/zinc/51/69/34/572516934.db2.gz	WIINSANWFGKDDR-LURJTMIESA-N	1	2	144.243	0.980	10	30		ACEELO
CC(C)[N@@H+](C)C[C@@H](N)C#N	45307366	572524510	/nfs/dbraw/zinc/52/45/10/572524510.db2.gz	GVNKBSMPDSOXEE-ZETCQYMHSA-N	1	2	141.218	0.177	10	30		ACEELO
C[N@@H+](CC1CC1)C[C@@H](N)C#N	45312724	572526808	/nfs/dbraw/zinc/52/68/08/572526808.db2.gz	WQGBHPAMGIWUOH-QMMMGPOBSA-N	1	2	153.229	0.179	10	30		ACEELO
CCSC[C@](C)([NH3+])C#N	45216760	572517531	/nfs/dbraw/zinc/51/75/31/572517531.db2.gz	WIINSANWFGKDDR-ZCFIWIBFSA-N	1	2	144.243	0.980	10	30		ACEELO
C[C@@]([NH3+])(C#N)CSc1nc[nH]n1	45217701	572517784	/nfs/dbraw/zinc/51/77/84/572517784.db2.gz	QFBUXKOZCTXITC-ZCFIWIBFSA-N	1	2	183.240	0.138	10	30		ACEELO
C[C@H](C=NO)[N@H+](C)[C@@H]1CCCNC1=O	714477645	572518643	/nfs/dbraw/zinc/51/86/43/572518643.db2.gz	CIZQKEOJNFXUPH-HTQZYQBOSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@H](C=NO)[N@@H+](C)[C@@H]1CCCNC1=O	714477645	572518646	/nfs/dbraw/zinc/51/86/46/572518646.db2.gz	CIZQKEOJNFXUPH-HTQZYQBOSA-N	1	2	199.254	0.045	10	30		ACEELO
Cc1nc(SC[C@](C)([NH3+])C#N)n[nH]1	45220701	572517944	/nfs/dbraw/zinc/51/79/44/572517944.db2.gz	NMCDLPXAVNCQSX-SSDOTTSWSA-N	1	2	197.267	0.446	10	30		ACEELO
C[C@@]([NH3+])(C#N)COC1CCOCC1	45215247	572518657	/nfs/dbraw/zinc/51/86/57/572518657.db2.gz	FZJVUZCVFUWLAV-SECBINFHSA-N	1	2	184.239	0.423	10	30		ACEELO
C[C@]([NH3+])(C#N)CSc1ncccn1	45219484	572518046	/nfs/dbraw/zinc/51/80/46/572518046.db2.gz	QZXAOSNOBUZESZ-QMMMGPOBSA-N	1	2	194.263	0.810	10	30		ACEELO
C[C@@H](C=NO)[N@H+](C)[C@H]1CCCNC1=O	714477654	572518098	/nfs/dbraw/zinc/51/80/98/572518098.db2.gz	CIZQKEOJNFXUPH-YUMQZZPRSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@@H](C=NO)[N@@H+](C)[C@H]1CCCNC1=O	714477654	572518103	/nfs/dbraw/zinc/51/81/03/572518103.db2.gz	CIZQKEOJNFXUPH-YUMQZZPRSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@]([NH3+])(C#N)CSc1nc[nH]n1	45217698	572518205	/nfs/dbraw/zinc/51/82/05/572518205.db2.gz	QFBUXKOZCTXITC-LURJTMIESA-N	1	2	183.240	0.138	10	30		ACEELO
C#C[C@@H](CC)N1CCC[NH2+]1	307489983	572518290	/nfs/dbraw/zinc/51/82/90/572518290.db2.gz	FRCMKOSJEWJYBH-QMMMGPOBSA-N	1	2	138.214	0.609	10	30		ACEELO
C[C@@]([NH3+])(C#N)CSc1ncccn1	45219486	572518402	/nfs/dbraw/zinc/51/84/02/572518402.db2.gz	QZXAOSNOBUZESZ-MRVPVSSYSA-N	1	2	194.263	0.810	10	30		ACEELO
C[C@@H](C=NO)[N@H+](C)[C@@H]1CCCNC1=O	714477650	572518567	/nfs/dbraw/zinc/51/85/67/572518567.db2.gz	CIZQKEOJNFXUPH-JGVFFNPUSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@@H](C=NO)[N@@H+](C)[C@@H]1CCCNC1=O	714477650	572518571	/nfs/dbraw/zinc/51/85/71/572518571.db2.gz	CIZQKEOJNFXUPH-JGVFFNPUSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@]([NH3+])(C#N)COC1CCOCC1	45215245	572518634	/nfs/dbraw/zinc/51/86/34/572518634.db2.gz	FZJVUZCVFUWLAV-VIFPVBQESA-N	1	2	184.239	0.423	10	30		ACEELO
Cc1nc(SC[C@@](C)([NH3+])C#N)n[nH]1	45220705	572519906	/nfs/dbraw/zinc/51/99/06/572519906.db2.gz	NMCDLPXAVNCQSX-ZETCQYMHSA-N	1	2	197.267	0.446	10	30		ACEELO
C[C@H](C=NO)[N@H+](C)[C@H]1CCCNC1=O	714477651	572520604	/nfs/dbraw/zinc/52/06/04/572520604.db2.gz	CIZQKEOJNFXUPH-SFYZADRCSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@H](C=NO)[N@@H+](C)[C@H]1CCCNC1=O	714477651	572520607	/nfs/dbraw/zinc/52/06/07/572520607.db2.gz	CIZQKEOJNFXUPH-SFYZADRCSA-N	1	2	199.254	0.045	10	30		ACEELO
CC[N@H+](C)C[C@@H](C#N)NC	45308984	572524144	/nfs/dbraw/zinc/52/41/44/572524144.db2.gz	QQDXIGCCOTWIJO-SSDOTTSWSA-N	1	2	141.218	0.050	10	30		ACEELO
CC[N@@H+](C)C[C@@H](C#N)NC	45308984	572524148	/nfs/dbraw/zinc/52/41/48/572524148.db2.gz	QQDXIGCCOTWIJO-SSDOTTSWSA-N	1	2	141.218	0.050	10	30		ACEELO
CC1CC[NH+](C[C@@H](N)C#N)CC1	45306547	572524259	/nfs/dbraw/zinc/52/42/59/572524259.db2.gz	KDGMJEQFYNUPIC-VIFPVBQESA-N	1	2	167.256	0.569	10	30		ACEELO
CC(C)[N@H+](C)C[C@@H](N)C#N	45307366	572524507	/nfs/dbraw/zinc/52/45/07/572524507.db2.gz	GVNKBSMPDSOXEE-ZETCQYMHSA-N	1	2	141.218	0.177	10	30		ACEELO
CC[N@H+](C[C@@H](N)C#N)C1CC1	45309712	572524585	/nfs/dbraw/zinc/52/45/85/572524585.db2.gz	VBHFEVVNOSBBTE-ZETCQYMHSA-N	1	2	153.229	0.322	10	30		ACEELO
CC[N@@H+](C[C@@H](N)C#N)C1CC1	45309712	572524595	/nfs/dbraw/zinc/52/45/95/572524595.db2.gz	VBHFEVVNOSBBTE-ZETCQYMHSA-N	1	2	153.229	0.322	10	30		ACEELO
CC[N@@H+](C)C[C@H](C#N)NC	45308986	572524538	/nfs/dbraw/zinc/52/45/38/572524538.db2.gz	QQDXIGCCOTWIJO-ZETCQYMHSA-N	1	2	141.218	0.050	10	30		ACEELO
Cc1nn(C[C@@H]([NH3+])C#N)c(C)c1C	45322519	572524685	/nfs/dbraw/zinc/52/46/85/572524685.db2.gz	DBFQJLUMLJRRBP-VIFPVBQESA-N	1	2	178.239	0.659	10	30		ACEELO
CC(C)COC[C@H]([NH3+])C#N	45325836	572524764	/nfs/dbraw/zinc/52/47/64/572524764.db2.gz	BUYJTBHQJNYCMP-SSDOTTSWSA-N	1	2	142.202	0.510	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)C1CCCC1	45309393	572524874	/nfs/dbraw/zinc/52/48/74/572524874.db2.gz	NICVIWTWJLUYMH-SECBINFHSA-N	1	2	181.283	0.972	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)C1CCCC1	45309393	572524879	/nfs/dbraw/zinc/52/48/79/572524879.db2.gz	NICVIWTWJLUYMH-SECBINFHSA-N	1	2	181.283	0.972	10	30		ACEELO
CC[N@H+](C[C@H](N)C#N)C1CC1	45309708	572524896	/nfs/dbraw/zinc/52/48/96/572524896.db2.gz	VBHFEVVNOSBBTE-SSDOTTSWSA-N	1	2	153.229	0.322	10	30		ACEELO
CC[N@@H+](C[C@H](N)C#N)C1CC1	45309708	572524900	/nfs/dbraw/zinc/52/49/00/572524900.db2.gz	VBHFEVVNOSBBTE-SSDOTTSWSA-N	1	2	153.229	0.322	10	30		ACEELO
CC[C@@H]1CO[C@H](C)CN1C[C@H]([NH3+])C#N	45318119	572525022	/nfs/dbraw/zinc/52/50/22/572525022.db2.gz	UUKBPZGUHQLCBS-OPRDCNLKSA-N	1	2	197.282	0.337	10	30		ACEELO
C[N@@H+](C[C@H](N)C#N)CC(C)(C)C	45317974	572525103	/nfs/dbraw/zinc/52/51/03/572525103.db2.gz	ITYCCMXSQYXRNP-MRVPVSSYSA-N	1	2	169.272	0.815	10	30		ACEELO
C[N@H+](C[C@H](N)C#N)CC(C)(C)C	45317974	572525099	/nfs/dbraw/zinc/52/50/99/572525099.db2.gz	ITYCCMXSQYXRNP-MRVPVSSYSA-N	1	2	169.272	0.815	10	30		ACEELO
CCC[N@H+](C)C[C@H](N)C#N	45308880	572525147	/nfs/dbraw/zinc/52/51/47/572525147.db2.gz	GIFQDSFDBXCWHS-SSDOTTSWSA-N	1	2	141.218	0.179	10	30		ACEELO
CCC[N@@H+](C)C[C@H](N)C#N	45308880	572525152	/nfs/dbraw/zinc/52/51/52/572525152.db2.gz	GIFQDSFDBXCWHS-SSDOTTSWSA-N	1	2	141.218	0.179	10	30		ACEELO
CC1CC[NH+](C[C@H](N)C#N)CC1	45306546	572525194	/nfs/dbraw/zinc/52/51/94/572525194.db2.gz	KDGMJEQFYNUPIC-SECBINFHSA-N	1	2	167.256	0.569	10	30		ACEELO
CCc1c(C)nn(C[C@@H]([NH3+])C#N)c1C	45322621	572525215	/nfs/dbraw/zinc/52/52/15/572525215.db2.gz	RYQXANBACOEMFL-VIFPVBQESA-N	1	2	192.266	0.913	10	30		ACEELO
C[N@@H+](CC1CC1)C[C@H](N)C#N	45312721	572525325	/nfs/dbraw/zinc/52/53/25/572525325.db2.gz	WQGBHPAMGIWUOH-MRVPVSSYSA-N	1	2	153.229	0.179	10	30		ACEELO
C[N@H+](CC1CC1)C[C@H](N)C#N	45312721	572525329	/nfs/dbraw/zinc/52/53/29/572525329.db2.gz	WQGBHPAMGIWUOH-MRVPVSSYSA-N	1	2	153.229	0.179	10	30		ACEELO
CC[C@H](C)OC[C@H]([NH3+])C#N	45330797	572525347	/nfs/dbraw/zinc/52/53/47/572525347.db2.gz	VVZUWMQVZMOZRH-NKWVEPMBSA-N	1	2	142.202	0.652	10	30		ACEELO
CCCCOCCOC[C@H]([NH3+])C#N	45324118	572525492	/nfs/dbraw/zinc/52/54/92/572525492.db2.gz	QJEIEUJGTMPDBU-SECBINFHSA-N	1	2	186.255	0.671	10	30		ACEELO
CC[C@H](C)[N@H+](C)C[C@@H](C#N)NC	45308675	572525534	/nfs/dbraw/zinc/52/55/34/572525534.db2.gz	DNRIRIAAFCENPV-DTWKUNHWSA-N	1	2	169.272	0.828	10	30		ACEELO
CC[C@H](C)[N@@H+](C)C[C@@H](C#N)NC	45308675	572525536	/nfs/dbraw/zinc/52/55/36/572525536.db2.gz	DNRIRIAAFCENPV-DTWKUNHWSA-N	1	2	169.272	0.828	10	30		ACEELO
CC[C@@H](C)OC[C@H]([NH3+])C#N	45330795	572525621	/nfs/dbraw/zinc/52/56/21/572525621.db2.gz	VVZUWMQVZMOZRH-RNFRBKRXSA-N	1	2	142.202	0.652	10	30		ACEELO
CCC1CC[NH+](C[C@@H](N)C#N)CC1	45320003	572525671	/nfs/dbraw/zinc/52/56/71/572525671.db2.gz	LYRXUCOSVWLZGF-JTQLQIEISA-N	1	2	181.283	0.959	10	30		ACEELO
Cc1cnn(C[C@H]([NH3+])C#N)c1	45322149	572525704	/nfs/dbraw/zinc/52/57/04/572525704.db2.gz	XIDJRXNXUJDETR-SSDOTTSWSA-N	1	2	150.185	0.042	10	30		ACEELO
CC(C)OC[C@@H]([NH3+])C#N	45325906	572525734	/nfs/dbraw/zinc/52/57/34/572525734.db2.gz	PTWUTOADJQUKDP-LURJTMIESA-N	1	2	128.175	0.262	10	30		ACEELO
CN(C[C@H]([NH3+])C#N)c1ccccc1	45306968	572525773	/nfs/dbraw/zinc/52/57/73/572525773.db2.gz	POWVYAWSNONICE-SECBINFHSA-N	1	2	175.235	0.974	10	30		ACEELO
CC[C@@H]1CO[C@@H](C)CN1C[C@H]([NH3+])C#N	45318126	572526218	/nfs/dbraw/zinc/52/62/18/572526218.db2.gz	UUKBPZGUHQLCBS-IVZWLZJFSA-N	1	2	197.282	0.337	10	30		ACEELO
CC(C)OC[C@H]([NH3+])C#N	45325904	572526331	/nfs/dbraw/zinc/52/63/31/572526331.db2.gz	PTWUTOADJQUKDP-ZCFIWIBFSA-N	1	2	128.175	0.262	10	30		ACEELO
CC[C@@](C)(C#N)[NH2+]CCCO	53708789	572526361	/nfs/dbraw/zinc/52/63/61/572526361.db2.gz	ILEBRSAUGUFFQP-QMMMGPOBSA-N	1	2	156.229	0.651	10	30		ACEELO
CC[NH+](CC)C[C@H](N)C#N	45306754	572526363	/nfs/dbraw/zinc/52/63/63/572526363.db2.gz	DQSBCRARSPVKLP-SSDOTTSWSA-N	1	2	141.218	0.179	10	30		ACEELO
CC(C)COC[C@@H]([NH3+])C#N	45325838	572526498	/nfs/dbraw/zinc/52/64/98/572526498.db2.gz	BUYJTBHQJNYCMP-ZETCQYMHSA-N	1	2	142.202	0.510	10	30		ACEELO
CCCCOC[C@@H]([NH3+])C#N	45330298	572526611	/nfs/dbraw/zinc/52/66/11/572526611.db2.gz	JRQOGMGWGWPJBQ-ZETCQYMHSA-N	1	2	142.202	0.654	10	30		ACEELO
CC(C)[N@H+](C)C[C@H](N)C#N	45307364	572526735	/nfs/dbraw/zinc/52/67/35/572526735.db2.gz	GVNKBSMPDSOXEE-SSDOTTSWSA-N	1	2	141.218	0.177	10	30		ACEELO
CC(C)[N@@H+](C)C[C@H](N)C#N	45307364	572526739	/nfs/dbraw/zinc/52/67/39/572526739.db2.gz	GVNKBSMPDSOXEE-SSDOTTSWSA-N	1	2	141.218	0.177	10	30		ACEELO
CC[C@@H](C)OC[C@@H]([NH3+])C#N	45330799	572526746	/nfs/dbraw/zinc/52/67/46/572526746.db2.gz	VVZUWMQVZMOZRH-RQJHMYQMSA-N	1	2	142.202	0.652	10	30		ACEELO
C[N@H+](CC1CC1)C[C@@H](N)C#N	45312724	572526815	/nfs/dbraw/zinc/52/68/15/572526815.db2.gz	WQGBHPAMGIWUOH-QMMMGPOBSA-N	1	2	153.229	0.179	10	30		ACEELO
CCCCOC[C@H]([NH3+])C#N	45330294	572526826	/nfs/dbraw/zinc/52/68/26/572526826.db2.gz	JRQOGMGWGWPJBQ-SSDOTTSWSA-N	1	2	142.202	0.654	10	30		ACEELO
CC[C@H](C)OC[C@@H]([NH3+])C#N	45330801	572526947	/nfs/dbraw/zinc/52/69/47/572526947.db2.gz	VVZUWMQVZMOZRH-BQBZGAKWSA-N	1	2	142.202	0.652	10	30		ACEELO
Cc1cc(C)n(C[C@@H]([NH3+])C#N)n1	45321705	572527135	/nfs/dbraw/zinc/52/71/35/572527135.db2.gz	GKWAUHQUXKFIGF-QMMMGPOBSA-N	1	2	164.212	0.351	10	30		ACEELO
CCC1CC[NH+](C[C@H](N)C#N)CC1	45319999	572527331	/nfs/dbraw/zinc/52/73/31/572527331.db2.gz	LYRXUCOSVWLZGF-SNVBAGLBSA-N	1	2	181.283	0.959	10	30		ACEELO
CCCC[N@H+](C)C[C@H](N)C#N	45282883	572527397	/nfs/dbraw/zinc/52/73/97/572527397.db2.gz	RXRUCHWSKPAGLP-MRVPVSSYSA-N	1	2	155.245	0.569	10	30		ACEELO
CCCC[N@@H+](C)C[C@H](N)C#N	45282883	572527403	/nfs/dbraw/zinc/52/74/03/572527403.db2.gz	RXRUCHWSKPAGLP-MRVPVSSYSA-N	1	2	155.245	0.569	10	30		ACEELO
CCc1c(C)nn(C[C@H]([NH3+])C#N)c1C	45322618	572527419	/nfs/dbraw/zinc/52/74/19/572527419.db2.gz	RYQXANBACOEMFL-SECBINFHSA-N	1	2	192.266	0.913	10	30		ACEELO
CCC[N@H+](C)C[C@@H](N)C#N	45308882	572527576	/nfs/dbraw/zinc/52/75/76/572527576.db2.gz	GIFQDSFDBXCWHS-ZETCQYMHSA-N	1	2	141.218	0.179	10	30		ACEELO
CCC[N@@H+](C)C[C@@H](N)C#N	45308882	572527580	/nfs/dbraw/zinc/52/75/80/572527580.db2.gz	GIFQDSFDBXCWHS-ZETCQYMHSA-N	1	2	141.218	0.179	10	30		ACEELO
Cc1nn(C[C@H]([NH3+])C#N)c(C)c1C	45322516	572527598	/nfs/dbraw/zinc/52/75/98/572527598.db2.gz	DBFQJLUMLJRRBP-SECBINFHSA-N	1	2	178.239	0.659	10	30		ACEELO
CN(C[C@@H]([NH3+])C#N)c1ccccc1	45306970	572527615	/nfs/dbraw/zinc/52/76/15/572527615.db2.gz	POWVYAWSNONICE-VIFPVBQESA-N	1	2	175.235	0.974	10	30		ACEELO
Cc1cc(C)n(C[C@H]([NH3+])C#N)n1	45321702	572527716	/nfs/dbraw/zinc/52/77/16/572527716.db2.gz	GKWAUHQUXKFIGF-MRVPVSSYSA-N	1	2	164.212	0.351	10	30		ACEELO
Cc1cnc(SC[C@@H]([NH3+])C#N)nc1	45367081	572528090	/nfs/dbraw/zinc/52/80/90/572528090.db2.gz	HGXUROMXCNFHQV-ZETCQYMHSA-N	1	2	194.263	0.728	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@@H]1CCC[C@@H]1CO	84315941	572528239	/nfs/dbraw/zinc/52/82/39/572528239.db2.gz	AZBBMKFGFOTGQD-KXUCPTDWSA-N	1	2	182.267	0.897	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCC[C@@H]1CO	84315875	572528246	/nfs/dbraw/zinc/52/82/46/572528246.db2.gz	VPZZFRHPCRCJNF-DTWKUNHWSA-N	1	2	168.240	0.508	10	30		ACEELO
C[C@H](CC#N)[N@H+](C)C[C@@H]1CO1	63085975	572528342	/nfs/dbraw/zinc/52/83/42/572528342.db2.gz	FRKHKXUVQWOTQA-HTQZYQBOSA-N	1	2	154.213	0.619	10	30		ACEELO
C[C@H](CC#N)[N@@H+](C)C[C@@H]1CO1	63085975	572528346	/nfs/dbraw/zinc/52/83/46/572528346.db2.gz	FRKHKXUVQWOTQA-HTQZYQBOSA-N	1	2	154.213	0.619	10	30		ACEELO
CC(C)SC[C@H]([NH3+])C#N	45366281	572528391	/nfs/dbraw/zinc/52/83/91/572528391.db2.gz	XHYSQRQAMIPZTF-ZCFIWIBFSA-N	1	2	144.243	0.979	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCC[C@@H]1CO	84315874	572529056	/nfs/dbraw/zinc/52/90/56/572529056.db2.gz	VPZZFRHPCRCJNF-RKDXNWHRSA-N	1	2	168.240	0.508	10	30		ACEELO
C[C@@H](CC#N)[N@H+](C)[C@@H](C)C(=O)N(C)C	63095454	572529295	/nfs/dbraw/zinc/52/92/95/572529295.db2.gz	DXBCUBRQCRGLRZ-IUCAKERBSA-N	1	2	197.282	0.697	10	30		ACEELO
C[C@@H](CC#N)[N@@H+](C)[C@@H](C)C(=O)N(C)C	63095454	572529299	/nfs/dbraw/zinc/52/92/99/572529299.db2.gz	DXBCUBRQCRGLRZ-IUCAKERBSA-N	1	2	197.282	0.697	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@H]1CCC[C@@H]1CO	84315943	572529523	/nfs/dbraw/zinc/52/95/23/572529523.db2.gz	AZBBMKFGFOTGQD-OPRDCNLKSA-N	1	2	182.267	0.897	10	30		ACEELO
Cc1nc(SC[C@H]([NH3+])C#N)n[nH]1	45366861	572529683	/nfs/dbraw/zinc/52/96/83/572529683.db2.gz	SHHYHRLPUFHPKY-RXMQYKEDSA-N	1	2	183.240	0.056	10	30		ACEELO
Cc1cnc(SC[C@H]([NH3+])C#N)nc1	45367078	572529780	/nfs/dbraw/zinc/52/97/80/572529780.db2.gz	HGXUROMXCNFHQV-SSDOTTSWSA-N	1	2	194.263	0.728	10	30		ACEELO
C[C@@H](CC#N)[N@H+](C)C[C@@H]1CO1	63085974	572530035	/nfs/dbraw/zinc/53/00/35/572530035.db2.gz	FRKHKXUVQWOTQA-JGVFFNPUSA-N	1	2	154.213	0.619	10	30		ACEELO
C[C@@H](CC#N)[N@@H+](C)C[C@@H]1CO1	63085974	572530039	/nfs/dbraw/zinc/53/00/39/572530039.db2.gz	FRKHKXUVQWOTQA-JGVFFNPUSA-N	1	2	154.213	0.619	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCC[C@H]1CO	84315873	572530580	/nfs/dbraw/zinc/53/05/80/572530580.db2.gz	VPZZFRHPCRCJNF-IUCAKERBSA-N	1	2	168.240	0.508	10	30		ACEELO
CCCSC[C@@H]([NH3+])C#N	45333637	572530629	/nfs/dbraw/zinc/53/06/29/572530629.db2.gz	HSWSUMMHPHVWSB-LURJTMIESA-N	1	2	144.243	0.980	10	30		ACEELO
CCSC[C@@H]([NH3+])C#N	45333428	572530672	/nfs/dbraw/zinc/53/06/72/572530672.db2.gz	NEDIKKBLTBMRPB-YFKPBYRVSA-N	1	2	130.216	0.590	10	30		ACEELO
Cc1nc(SC[C@@H]([NH3+])C#N)n[nH]1	45366864	572530711	/nfs/dbraw/zinc/53/07/11/572530711.db2.gz	SHHYHRLPUFHPKY-YFKPBYRVSA-N	1	2	183.240	0.056	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCC[C@H]1CO	84315872	572530874	/nfs/dbraw/zinc/53/08/74/572530874.db2.gz	VPZZFRHPCRCJNF-BDAKNGLRSA-N	1	2	168.240	0.508	10	30		ACEELO
COCCSC[C@H]([NH3+])C#N	45332916	572530985	/nfs/dbraw/zinc/53/09/85/572530985.db2.gz	MGLLUDFFJJSLGN-ZCFIWIBFSA-N	1	2	160.242	0.217	10	30		ACEELO
CC(C)SC[C@@H]([NH3+])C#N	45366284	572531075	/nfs/dbraw/zinc/53/10/75/572531075.db2.gz	XHYSQRQAMIPZTF-LURJTMIESA-N	1	2	144.243	0.979	10	30		ACEELO
CCSC[C@H]([NH3+])C#N	45333426	572531110	/nfs/dbraw/zinc/53/11/10/572531110.db2.gz	NEDIKKBLTBMRPB-RXMQYKEDSA-N	1	2	130.216	0.590	10	30		ACEELO
C[C@@H](C=NO)[N@H+](C)Cc1cnn(C)c1	714478568	572531755	/nfs/dbraw/zinc/53/17/55/572531755.db2.gz	DZMPIMYFZKSAMC-QMMMGPOBSA-N	1	2	196.254	0.700	10	30		ACEELO
C[C@@H](C=NO)[N@@H+](C)Cc1cnn(C)c1	714478568	572531762	/nfs/dbraw/zinc/53/17/62/572531762.db2.gz	DZMPIMYFZKSAMC-QMMMGPOBSA-N	1	2	196.254	0.700	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCCC[C@H]1CO	84319787	572531834	/nfs/dbraw/zinc/53/18/34/572531834.db2.gz	DBFCTOHFEXNFMB-UWVGGRQHSA-N	1	2	182.267	0.898	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCCC[C@@H]1CO	84319785	572533429	/nfs/dbraw/zinc/53/34/29/572533429.db2.gz	DBFCTOHFEXNFMB-VHSXEESVSA-N	1	2	182.267	0.898	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCCC[C@@H]1CO	84319790	572533946	/nfs/dbraw/zinc/53/39/46/572533946.db2.gz	DBFCTOHFEXNFMB-NXEZZACHSA-N	1	2	182.267	0.898	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCCC[C@H]1CO	84319792	572534033	/nfs/dbraw/zinc/53/40/33/572534033.db2.gz	DBFCTOHFEXNFMB-ZJUUUORDSA-N	1	2	182.267	0.898	10	30		ACEELO
C=CC[NH2+]N1CCCC1	117276820	572534415	/nfs/dbraw/zinc/53/44/15/572534415.db2.gz	SLRUZXRLJDNQSZ-UHFFFAOYSA-N	1	2	126.203	0.773	10	30		ACEELO
C#C[C@@H](C)N1CCC[NH2+]1	307495060	572535649	/nfs/dbraw/zinc/53/56/49/572535649.db2.gz	JDULPYKUVQWCIZ-SSDOTTSWSA-N	1	2	124.187	0.218	10	30		ACEELO
C[C@@H](C=NO)[N@@H+](C)CC(=O)NC1CC1	714482583	572537282	/nfs/dbraw/zinc/53/72/82/572537282.db2.gz	VWSYNQZITQNHIY-ZETCQYMHSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@@H](C=NO)[N@H+](C)CC(=O)NC1CC1	714482583	572537280	/nfs/dbraw/zinc/53/72/80/572537280.db2.gz	VWSYNQZITQNHIY-ZETCQYMHSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@H](C=NO)[N@H+](C)CC(=O)NC1CC1	714482575	572537523	/nfs/dbraw/zinc/53/75/23/572537523.db2.gz	VWSYNQZITQNHIY-SSDOTTSWSA-N	1	2	199.254	0.045	10	30		ACEELO
C[C@H](C=NO)[N@@H+](C)CC(=O)NC1CC1	714482575	572537525	/nfs/dbraw/zinc/53/75/25/572537525.db2.gz	VWSYNQZITQNHIY-SSDOTTSWSA-N	1	2	199.254	0.045	10	30		ACEELO
C=CC[C@@H]([NH2+]C)C(=O)OCC	238305068	572544186	/nfs/dbraw/zinc/54/41/86/572544186.db2.gz	KOXQEORSYOXCNQ-SSDOTTSWSA-N	1	2	157.213	0.714	10	30		ACEELO
CNOC(=O)[C@H]([NH3+])Cc1ccccc1	238309830	572547372	/nfs/dbraw/zinc/54/73/72/572547372.db2.gz	LMMKMBKLMXBUSQ-SECBINFHSA-N	1	2	194.234	0.234	10	30		ACEELO
C#CC[N@@H+](C)[C@H]1C[C@H](C)OC1=O	307520962	572547881	/nfs/dbraw/zinc/54/78/81/572547881.db2.gz	SIAQZXOLQOXNHX-YUMQZZPRSA-N	1	2	167.208	0.255	10	30		ACEELO
C#CC[N@H+](C)[C@H]1C[C@H](C)OC1=O	307520962	572547884	/nfs/dbraw/zinc/54/78/84/572547884.db2.gz	SIAQZXOLQOXNHX-YUMQZZPRSA-N	1	2	167.208	0.255	10	30		ACEELO
CCO[C@@H](C)OC1([C@@H]([NH3+])C#N)CC1	238306112	572548270	/nfs/dbraw/zinc/54/82/70/572548270.db2.gz	UFOMDKBUQKXAFZ-SFYZADRCSA-N	1	2	184.239	0.769	10	30		ACEELO
CNOC(=O)[C@@H]([NH3+])Cc1ccccc1	238309806	572548865	/nfs/dbraw/zinc/54/88/65/572548865.db2.gz	LMMKMBKLMXBUSQ-VIFPVBQESA-N	1	2	194.234	0.234	10	30		ACEELO
CCO[C@@H](C)OC1([C@H]([NH3+])C#N)CC1	238306137	572548895	/nfs/dbraw/zinc/54/88/95/572548895.db2.gz	UFOMDKBUQKXAFZ-HTQZYQBOSA-N	1	2	184.239	0.769	10	30		ACEELO
C[C@H](C#N)C[NH2+]Cc1cnco1	84415011	572549089	/nfs/dbraw/zinc/54/90/89/572549089.db2.gz	WZNXOJKLXLHPEY-SSDOTTSWSA-N	1	2	165.196	0.924	10	30		ACEELO
C[C@@H](C#N)C[NH2+]Cc1cnco1	84415014	572550641	/nfs/dbraw/zinc/55/06/41/572550641.db2.gz	WZNXOJKLXLHPEY-ZETCQYMHSA-N	1	2	165.196	0.924	10	30		ACEELO
C#CC[N@@H+](C)[C@@H]1C[C@H](C)OC1=O	307520960	572553285	/nfs/dbraw/zinc/55/32/85/572553285.db2.gz	SIAQZXOLQOXNHX-JGVFFNPUSA-N	1	2	167.208	0.255	10	30		ACEELO
C#CC[N@H+](C)[C@@H]1C[C@H](C)OC1=O	307520960	572553288	/nfs/dbraw/zinc/55/32/88/572553288.db2.gz	SIAQZXOLQOXNHX-JGVFFNPUSA-N	1	2	167.208	0.255	10	30		ACEELO
C=C[C@H](C)[C@@H]([NH2+]C)C(=O)OC	238317708	572553418	/nfs/dbraw/zinc/55/34/18/572553418.db2.gz	SFWZXDTXMLBOQE-NKWVEPMBSA-N	1	2	157.213	0.570	10	30		ACEELO
C=C[C@H](C)[C@H]([NH2+]C)C(=O)OC	238314161	572553784	/nfs/dbraw/zinc/55/37/84/572553784.db2.gz	SFWZXDTXMLBOQE-BQBZGAKWSA-N	1	2	157.213	0.570	10	30		ACEELO
CC(C)CC(=O)C(=O)C[NH+](C)C	238318017	572553850	/nfs/dbraw/zinc/55/38/50/572553850.db2.gz	XKGJKHSAUGQGIG-SECBINFHSA-N	1	2	171.240	0.444	10	30		ACEELO
C=C[C@@H](C)[C@H]([NH2+]C)C(=O)OC	238316353	572554238	/nfs/dbraw/zinc/55/42/38/572554238.db2.gz	SFWZXDTXMLBOQE-RQJHMYQMSA-N	1	2	157.213	0.570	10	30		ACEELO
CC[C@@H](C#N)[NH2+]CC1CC(O)C1	84448695	572554557	/nfs/dbraw/zinc/55/45/57/572554557.db2.gz	YBMQFXAHMBUYNX-MGURRDGZSA-N	1	2	168.240	0.649	10	30		ACEELO
CC[C@H](C#N)[NH2+]CC1CC(O)C1	84448697	572555573	/nfs/dbraw/zinc/55/55/73/572555573.db2.gz	YBMQFXAHMBUYNX-QJAFJHJLSA-N	1	2	168.240	0.649	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)CC1CC(O)C1	84451979	572557802	/nfs/dbraw/zinc/55/78/02/572557802.db2.gz	BKNDJUJIVOQTEE-KYHHOPLUSA-N	1	2	182.267	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)CC1CC(O)C1	84451979	572557805	/nfs/dbraw/zinc/55/78/05/572557805.db2.gz	BKNDJUJIVOQTEE-KYHHOPLUSA-N	1	2	182.267	0.991	10	30		ACEELO
C=C[C@@H](C)[C@@H]([NH2+]C)C(=O)OC	238319547	572558882	/nfs/dbraw/zinc/55/88/82/572558882.db2.gz	SFWZXDTXMLBOQE-RNFRBKRXSA-N	1	2	157.213	0.570	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)CC1CC(O)C1	84451980	572559187	/nfs/dbraw/zinc/55/91/87/572559187.db2.gz	BKNDJUJIVOQTEE-HWOCKDDLSA-N	1	2	182.267	0.991	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)CC1CC(O)C1	84451980	572559189	/nfs/dbraw/zinc/55/91/89/572559189.db2.gz	BKNDJUJIVOQTEE-HWOCKDDLSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@@H]1C[N@H+](CC=O)CC(C)(C)O1	45698979	572560823	/nfs/dbraw/zinc/56/08/23/572560823.db2.gz	IZELJRVRCDYGIS-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H]1C[N@@H+](CC=O)CC(C)(C)O1	45698979	572560830	/nfs/dbraw/zinc/56/08/30/572560830.db2.gz	IZELJRVRCDYGIS-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H]1CN(C[C@H]([NH3+])C#N)CC(C)(C)O1	45708798	572561362	/nfs/dbraw/zinc/56/13/62/572561362.db2.gz	OYQXXOGJBVVICU-RKDXNWHRSA-N	1	2	197.282	0.337	10	30		ACEELO
COC(=O)ONC(=[NH2+])c1ccncc1	238325542	572562346	/nfs/dbraw/zinc/56/23/46/572562346.db2.gz	DSZRNEZGRJRJFN-UHFFFAOYSA-N	1	2	195.178	0.485	10	30		ACEELO
C[C@H]1CN(C[C@H]([NH3+])C#N)CC(C)(C)O1	45708801	572563072	/nfs/dbraw/zinc/56/30/72/572563072.db2.gz	OYQXXOGJBVVICU-DTWKUNHWSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@H]1C[N@H+](CC=O)CC(C)(C)O1	45698982	572563129	/nfs/dbraw/zinc/56/31/29/572563129.db2.gz	IZELJRVRCDYGIS-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@H]1C[N@@H+](CC=O)CC(C)(C)O1	45698982	572563133	/nfs/dbraw/zinc/56/31/33/572563133.db2.gz	IZELJRVRCDYGIS-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C=CC[C@@H]1[NH2+][C@@H](C(=O)OC)CC[C@@H]1O	238330183	572563035	/nfs/dbraw/zinc/56/30/35/572563035.db2.gz	VIINGMYBPNQUFI-YIZRAAEISA-N	1	2	199.250	0.217	10	30		ACEELO
C#CCC[N@H+]1CC(F)(F)C[C@H]1CO	306152632	572565147	/nfs/dbraw/zinc/56/51/47/572565147.db2.gz	BFAARXANRVMDLK-QMMMGPOBSA-N	1	2	189.205	0.712	10	30		ACEELO
C#CCC[N@@H+]1CC(F)(F)C[C@H]1CO	306152632	572565153	/nfs/dbraw/zinc/56/51/53/572565153.db2.gz	BFAARXANRVMDLK-QMMMGPOBSA-N	1	2	189.205	0.712	10	30		ACEELO
C#CC[N@H+]1CCC[C@@H]1c1nncn1C	306163066	572566498	/nfs/dbraw/zinc/56/64/98/572566498.db2.gz	GJLWLAHKCXDQMX-SECBINFHSA-N	1	2	190.250	0.585	10	30		ACEELO
C#CC[N@@H+]1CCC[C@@H]1c1nncn1C	306163066	572566500	/nfs/dbraw/zinc/56/65/00/572566500.db2.gz	GJLWLAHKCXDQMX-SECBINFHSA-N	1	2	190.250	0.585	10	30		ACEELO
C[NH2+][C@@H](C#N)CCO[C@H](C)COC	69736895	572566600	/nfs/dbraw/zinc/56/66/00/572566600.db2.gz	ZURCZCXNMYJXFN-RKDXNWHRSA-N	1	2	186.255	0.540	10	30		ACEELO
C#CC[C@@H](CC)[NH2+][C@@H](C)C(=O)OC	128086176	572569354	/nfs/dbraw/zinc/56/93/54/572569354.db2.gz	PNONNEGQFDPOAG-DTWKUNHWSA-N	1	2	183.251	0.939	10	30		ACEELO
N/C(CCCO[C@H]1CCOC1)=[NH+]/O	84686358	572568039	/nfs/dbraw/zinc/56/80/39/572568039.db2.gz	GDLPIPBJKWXWLZ-ZETCQYMHSA-N	1	2	188.227	0.319	10	30		ACEELO
C#CC[C@H](CC)[NH2+][C@H](C)C(=O)OC	128086381	572568681	/nfs/dbraw/zinc/56/86/81/572568681.db2.gz	PNONNEGQFDPOAG-BDAKNGLRSA-N	1	2	183.251	0.939	10	30		ACEELO
N/C(CCCO[C@@H]1CCOC1)=[NH+]/O	84686352	572569241	/nfs/dbraw/zinc/56/92/41/572569241.db2.gz	GDLPIPBJKWXWLZ-SSDOTTSWSA-N	1	2	188.227	0.319	10	30		ACEELO
C#CC[C@H](CC)[NH2+][C@@H](C)C(=O)OC	128085952	572569397	/nfs/dbraw/zinc/56/93/97/572569397.db2.gz	PNONNEGQFDPOAG-IUCAKERBSA-N	1	2	183.251	0.939	10	30		ACEELO
C#CC[C@@H](CC)[NH2+][C@H](C)C(=O)OC	128086589	572569487	/nfs/dbraw/zinc/56/94/87/572569487.db2.gz	PNONNEGQFDPOAG-RKDXNWHRSA-N	1	2	183.251	0.939	10	30		ACEELO
C[NH+]=Cc1c[nH]cn1	307828997	572570376	/nfs/dbraw/zinc/57/03/76/572570376.db2.gz	YEONRDIKCFLKCH-KXFIGUGUSA-N	1	2	109.132	0.458	10	30		ACEELO
COC(=O)c1cocc1[C@H]([NH3+])CC#N	238339072	572571183	/nfs/dbraw/zinc/57/11/83/572571183.db2.gz	JYOOISNMJMOBLK-MRVPVSSYSA-N	1	2	194.190	0.980	10	30		ACEELO
C=CC[C@@H]1[NH2+][C@H](C(=O)OC)CC[C@@H]1O	238338909	572571446	/nfs/dbraw/zinc/57/14/46/572571446.db2.gz	VIINGMYBPNQUFI-CIUDSAMLSA-N	1	2	199.250	0.217	10	30		ACEELO
C=CC[N@@H+](C)[C@H]1C[C@H](C)OC1=O	306277927	572574490	/nfs/dbraw/zinc/57/44/90/572574490.db2.gz	GCSGOYDAGAPETC-YUMQZZPRSA-N	1	2	169.224	0.808	10	30		ACEELO
COC(=O)c1c[nH]c([C@@H]([NH3+])CC#N)c1	238335242	572572601	/nfs/dbraw/zinc/57/26/01/572572601.db2.gz	SZMNPQWVXSGUNL-ZETCQYMHSA-N	1	2	193.206	0.715	10	30		ACEELO
C#CC[NH2+]Cc1nc(C2(C)CC2)no1	87548398	572573470	/nfs/dbraw/zinc/57/34/70/572573470.db2.gz	SOGHZQHENNRNOA-UHFFFAOYSA-N	1	2	191.234	0.844	10	30		ACEELO
COC(=O)c1c[nH]c([C@H]([NH3+])CC#N)c1	238335370	572574196	/nfs/dbraw/zinc/57/41/96/572574196.db2.gz	SZMNPQWVXSGUNL-SSDOTTSWSA-N	1	2	193.206	0.715	10	30		ACEELO
C=CC[NH+](CC=C)[C@@H]1C(=O)N[C@H]1C	214843341	572574419	/nfs/dbraw/zinc/57/44/19/572574419.db2.gz	XTANYMPLRKTIBI-IUCAKERBSA-N	1	2	180.251	0.547	10	30		ACEELO
C=CC[N@H+](C)[C@H]1C[C@H](C)OC1=O	306277927	572574497	/nfs/dbraw/zinc/57/44/97/572574497.db2.gz	GCSGOYDAGAPETC-YUMQZZPRSA-N	1	2	169.224	0.808	10	30		ACEELO
CN(C[C@H](O)C=O)c1cccc[nH+]1	238336199	572574671	/nfs/dbraw/zinc/57/46/71/572574671.db2.gz	QSROCFXCWWMLEA-QMMMGPOBSA-N	1	2	180.207	0.078	10	30		ACEELO
C#CC[NH2+]Cc1nc(CC2CC2)no1	87580194	572574847	/nfs/dbraw/zinc/57/48/47/572574847.db2.gz	OXGADKDUJAGNNZ-UHFFFAOYSA-N	1	2	191.234	0.745	10	30		ACEELO
C=CC[NH+](CC=C)[C@@H]1C(=O)N[C@@H]1C	214843295	572577199	/nfs/dbraw/zinc/57/71/99/572577199.db2.gz	XTANYMPLRKTIBI-BDAKNGLRSA-N	1	2	180.251	0.547	10	30		ACEELO
C=CC[N@@H+](C)[C@@H]1C[C@@H](C)OC1=O	306277924	572579776	/nfs/dbraw/zinc/57/97/76/572579776.db2.gz	GCSGOYDAGAPETC-HTQZYQBOSA-N	1	2	169.224	0.808	10	30		ACEELO
C=CC[N@H+](C)[C@@H]1C[C@@H](C)OC1=O	306277924	572579780	/nfs/dbraw/zinc/57/97/80/572579780.db2.gz	GCSGOYDAGAPETC-HTQZYQBOSA-N	1	2	169.224	0.808	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@H]1C[C@H](C)OC1=O	306265325	572580715	/nfs/dbraw/zinc/58/07/15/572580715.db2.gz	BAKAIAJQEHSPEC-CIUDSAMLSA-N	1	2	181.235	0.692	10	30		ACEELO
C#CC[C@@H]([NH2+]C(C)(C)C)C(=O)OC	238344052	572581024	/nfs/dbraw/zinc/58/10/24/572581024.db2.gz	SECSHKZLIYZVNT-MRVPVSSYSA-N	1	2	183.251	0.939	10	30		ACEELO
C#CCCC(=O)NCCc1[nH]cc[nH+]1	236396675	572582633	/nfs/dbraw/zinc/58/26/33/572582633.db2.gz	AYMDJZWOSGKKBD-UHFFFAOYSA-N	1	2	191.234	0.482	10	30		ACEELO
C#CCCC(=O)NCc1c[nH+]c[nH]1	236396732	572582691	/nfs/dbraw/zinc/58/26/91/572582691.db2.gz	PPFBXSMDRLNYDK-UHFFFAOYSA-N	1	2	177.207	0.439	10	30		ACEELO
C#CCCC(=O)NCc1c[nH]c[nH+]1	236396732	572582695	/nfs/dbraw/zinc/58/26/95/572582695.db2.gz	PPFBXSMDRLNYDK-UHFFFAOYSA-N	1	2	177.207	0.439	10	30		ACEELO
C#C[C@H]([NH2+]CC)c1cnn(C)n1	306264022	572582816	/nfs/dbraw/zinc/58/28/16/572582816.db2.gz	OABLDEXVZHCHQS-ZETCQYMHSA-N	1	2	164.212	0.099	10	30		ACEELO
C#CCCC(=O)NCCc1c[nH+]c[nH]1	236396664	572583607	/nfs/dbraw/zinc/58/36/07/572583607.db2.gz	VQJVLTIJFVNYOG-UHFFFAOYSA-N	1	2	191.234	0.482	10	30		ACEELO
C#CCCC(=O)NCCc1c[nH]c[nH+]1	236396664	572583611	/nfs/dbraw/zinc/58/36/11/572583611.db2.gz	VQJVLTIJFVNYOG-UHFFFAOYSA-N	1	2	191.234	0.482	10	30		ACEELO
C#CC[N@H+]1CC[C@H]2CCOC(=O)[C@H]21	306211470	572583844	/nfs/dbraw/zinc/58/38/44/572583844.db2.gz	PXTMNXSDTNOVKN-IUCAKERBSA-N	1	2	179.219	0.257	10	30		ACEELO
C#CC[N@@H+]1CC[C@H]2CCOC(=O)[C@H]21	306211470	572583848	/nfs/dbraw/zinc/58/38/48/572583848.db2.gz	PXTMNXSDTNOVKN-IUCAKERBSA-N	1	2	179.219	0.257	10	30		ACEELO
C#CC[NH2+][C@H](C)c1nnc(C)o1	307510225	572583855	/nfs/dbraw/zinc/58/38/55/572583855.db2.gz	BMLJXCKYKKFQLJ-ZCFIWIBFSA-N	1	2	165.196	0.662	10	30		ACEELO
C=CC[N@@H+](C)[C@@H]1C[C@H](C)OC1=O	306277925	572584138	/nfs/dbraw/zinc/58/41/38/572584138.db2.gz	GCSGOYDAGAPETC-JGVFFNPUSA-N	1	2	169.224	0.808	10	30		ACEELO
C=CC[N@H+](C)[C@@H]1C[C@H](C)OC1=O	306277925	572584141	/nfs/dbraw/zinc/58/41/41/572584141.db2.gz	GCSGOYDAGAPETC-JGVFFNPUSA-N	1	2	169.224	0.808	10	30		ACEELO
N/C(CCC[NH2+]CC(F)F)=N\O	147789232	572584512	/nfs/dbraw/zinc/58/45/12/572584512.db2.gz	GCBVKVBQDFYPIY-UHFFFAOYSA-N	1	2	181.186	0.368	10	30		ACEELO
C=CCCC(=O)[C@@H]([NH3+])c1ccnn1C	402929350	572584594	/nfs/dbraw/zinc/58/45/94/572584594.db2.gz	CXYGYBVQWZTCRK-JTQLQIEISA-N	1	2	193.250	0.955	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@@H]1C[C@H](C)OC1=O	306265327	572585477	/nfs/dbraw/zinc/58/54/77/572585477.db2.gz	BAKAIAJQEHSPEC-XHNCKOQMSA-N	1	2	181.235	0.692	10	30		ACEELO
C=CCCC(=O)[C@H]([NH3+])c1ccnn1C	402929351	572586095	/nfs/dbraw/zinc/58/60/95/572586095.db2.gz	CXYGYBVQWZTCRK-SNVBAGLBSA-N	1	2	193.250	0.955	10	30		ACEELO
C#CCCC(=O)NCc1[nH]cc[nH+]1	236396755	572586215	/nfs/dbraw/zinc/58/62/15/572586215.db2.gz	JVXFKDNCPUNJNF-UHFFFAOYSA-N	1	2	177.207	0.439	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@H]1C[C@@H](C)OC1=O	306265328	572586796	/nfs/dbraw/zinc/58/67/96/572586796.db2.gz	BAKAIAJQEHSPEC-YIZRAAEISA-N	1	2	181.235	0.692	10	30		ACEELO
C#CC[C@@H](C)[NH2+][C@H](C)C(=O)OC	128167453	572586934	/nfs/dbraw/zinc/58/69/34/572586934.db2.gz	OWOBKCYDTKNXGZ-HTQZYQBOSA-N	1	2	169.224	0.549	10	30		ACEELO
C#CCC(=O)NCc1ccc(N)[nH+]c1	306216864	572586996	/nfs/dbraw/zinc/58/69/96/572586996.db2.gz	LSXGEAAICNSHAZ-UHFFFAOYSA-N	1	2	189.218	0.303	10	30		ACEELO
C#CC[N@H+]1CCN(C(C)=O)C[C@H]1C	306292538	572587489	/nfs/dbraw/zinc/58/74/89/572587489.db2.gz	SMSBNZSQBCYPGT-SECBINFHSA-N	1	2	180.251	0.172	10	30		ACEELO
C#CC[N@@H+]1CCN(C(C)=O)C[C@H]1C	306292538	572587494	/nfs/dbraw/zinc/58/74/94/572587494.db2.gz	SMSBNZSQBCYPGT-SECBINFHSA-N	1	2	180.251	0.172	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@@H](C)C(=O)OC	128166748	572587813	/nfs/dbraw/zinc/58/78/13/572587813.db2.gz	OWOBKCYDTKNXGZ-YUMQZZPRSA-N	1	2	169.224	0.549	10	30		ACEELO
C#CC[N@H+]1CCOC[C@H]1CC(F)F	306233619	572587847	/nfs/dbraw/zinc/58/78/47/572587847.db2.gz	CPCCFWHDYNGYEL-MRVPVSSYSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CC[N@@H+]1CCOC[C@H]1CC(F)F	306233619	572587850	/nfs/dbraw/zinc/58/78/50/572587850.db2.gz	CPCCFWHDYNGYEL-MRVPVSSYSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CC[C@@H](C)[NH2+][C@@H](C)C(=O)OC	128166983	572588257	/nfs/dbraw/zinc/58/82/57/572588257.db2.gz	OWOBKCYDTKNXGZ-SFYZADRCSA-N	1	2	169.224	0.549	10	30		ACEELO
C#CCCCNc1nc(C)[nH+]c(N)n1	306278936	572588561	/nfs/dbraw/zinc/58/85/61/572588561.db2.gz	QXMPVACGQHUVGE-UHFFFAOYSA-N	1	2	191.238	0.588	10	30		ACEELO
C#CCCCNc1nc(N)nc(C)[nH+]1	306278936	572588567	/nfs/dbraw/zinc/58/85/67/572588567.db2.gz	QXMPVACGQHUVGE-UHFFFAOYSA-N	1	2	191.238	0.588	10	30		ACEELO
N#C[C@@H]([NH2+]CCCO)C1CCC1	87585317	572588867	/nfs/dbraw/zinc/58/88/67/572588867.db2.gz	WZNYYFXSDLKKKQ-SECBINFHSA-N	1	2	168.240	0.651	10	30		ACEELO
N#C[C@H]([NH2+]CCCO)C1CCC1	87585318	572589391	/nfs/dbraw/zinc/58/93/91/572589391.db2.gz	WZNYYFXSDLKKKQ-VIFPVBQESA-N	1	2	168.240	0.651	10	30		ACEELO
C=CCO[C@@H]1C[NH2+][C@@H](C(=O)OC)C1	114902251	572589448	/nfs/dbraw/zinc/58/94/48/572589448.db2.gz	ANGUKKFAWJGCEW-JGVFFNPUSA-N	1	2	185.223	0.093	10	30		ACEELO
C=CCO[C@H]1C[NH2+][C@@H](C(=O)OC)C1	114902254	572589595	/nfs/dbraw/zinc/58/95/95/572589595.db2.gz	ANGUKKFAWJGCEW-HTQZYQBOSA-N	1	2	185.223	0.093	10	30		ACEELO
C#CC[C@@H]([NH2+]CC)c1cn[nH]n1	87601048	572590461	/nfs/dbraw/zinc/59/04/61/572590461.db2.gz	VXBAVNCBKFZVOW-SSDOTTSWSA-N	1	2	164.212	0.479	10	30		ACEELO
C#CC[C@@H]([NH2+]CC)c1c[nH]nn1	87601048	572590465	/nfs/dbraw/zinc/59/04/65/572590465.db2.gz	VXBAVNCBKFZVOW-SSDOTTSWSA-N	1	2	164.212	0.479	10	30		ACEELO
CC#C[C@H](O)c1c[nH+]cn1CC	307593390	572590576	/nfs/dbraw/zinc/59/05/76/572590576.db2.gz	IYCAYZBDBVAIMO-VIFPVBQESA-N	1	2	164.208	0.960	10	30		ACEELO
C#C[C@@H](C)N(C)Cc1[nH]cc[nH+]1	306282279	572591907	/nfs/dbraw/zinc/59/19/07/572591907.db2.gz	ZBOJUBVRLQYVJR-MRVPVSSYSA-N	1	2	163.224	0.863	10	30		ACEELO
C#C[C@@H](C)[N@H+](C)Cc1ncc[nH]1	306282279	572591911	/nfs/dbraw/zinc/59/19/11/572591911.db2.gz	ZBOJUBVRLQYVJR-MRVPVSSYSA-N	1	2	163.224	0.863	10	30		ACEELO
C#C[C@@H](C)[N@@H+](C)Cc1ncc[nH]1	306282279	572591915	/nfs/dbraw/zinc/59/19/15/572591915.db2.gz	ZBOJUBVRLQYVJR-MRVPVSSYSA-N	1	2	163.224	0.863	10	30		ACEELO
C#C[C@H](C)[N@H+](C)Cc1ccn(C)n1	306270820	572592253	/nfs/dbraw/zinc/59/22/53/572592253.db2.gz	UYMFMRAQUKVRAI-VIFPVBQESA-N	1	2	177.251	0.874	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)Cc1ccn(C)n1	306270820	572592258	/nfs/dbraw/zinc/59/22/58/572592258.db2.gz	UYMFMRAQUKVRAI-VIFPVBQESA-N	1	2	177.251	0.874	10	30		ACEELO
C#CC[N@H+]1CCOC[C@@H]1CC(F)F	306233620	572592565	/nfs/dbraw/zinc/59/25/65/572592565.db2.gz	CPCCFWHDYNGYEL-QMMMGPOBSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CC[N@@H+]1CCOC[C@@H]1CC(F)F	306233620	572592570	/nfs/dbraw/zinc/59/25/70/572592570.db2.gz	CPCCFWHDYNGYEL-QMMMGPOBSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CCC(=O)N[C@H](C)c1[nH]cc[nH+]1	235174513	572593135	/nfs/dbraw/zinc/59/31/35/572593135.db2.gz	QPQXJPHWXJEAEU-SSDOTTSWSA-N	1	2	177.207	0.610	10	30		ACEELO
CC#CC[C@@H]([NH2+]CC)c1cn[nH]n1	87601002	572593339	/nfs/dbraw/zinc/59/33/39/572593339.db2.gz	YVDDMTPVPXBZBM-MRVPVSSYSA-N	1	2	178.239	0.869	10	30		ACEELO
CC#CC[C@@H]([NH2+]CC)c1c[nH]nn1	87601002	572593342	/nfs/dbraw/zinc/59/33/42/572593342.db2.gz	YVDDMTPVPXBZBM-MRVPVSSYSA-N	1	2	178.239	0.869	10	30		ACEELO
C#CC[N@H+]1CC[C@@H]2CCOC(=O)[C@H]21	306211468	572593455	/nfs/dbraw/zinc/59/34/55/572593455.db2.gz	PXTMNXSDTNOVKN-BDAKNGLRSA-N	1	2	179.219	0.257	10	30		ACEELO
C#CC[N@@H+]1CC[C@@H]2CCOC(=O)[C@H]21	306211468	572593459	/nfs/dbraw/zinc/59/34/59/572593459.db2.gz	PXTMNXSDTNOVKN-BDAKNGLRSA-N	1	2	179.219	0.257	10	30		ACEELO
C#CC[N@H+]1CC[C@H]2CCOC(=O)[C@@H]21	306211469	572593860	/nfs/dbraw/zinc/59/38/60/572593860.db2.gz	PXTMNXSDTNOVKN-DTWKUNHWSA-N	1	2	179.219	0.257	10	30		ACEELO
C#CC[N@@H+]1CC[C@H]2CCOC(=O)[C@@H]21	306211469	572593863	/nfs/dbraw/zinc/59/38/63/572593863.db2.gz	PXTMNXSDTNOVKN-DTWKUNHWSA-N	1	2	179.219	0.257	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@@H]1C[C@@H](C)OC1=O	306265326	572593938	/nfs/dbraw/zinc/59/39/38/572593938.db2.gz	BAKAIAJQEHSPEC-DJLDLDEBSA-N	1	2	181.235	0.692	10	30		ACEELO
C#CC[C@H]([NH2+]CC)c1cn[nH]n1	87601047	572594157	/nfs/dbraw/zinc/59/41/57/572594157.db2.gz	VXBAVNCBKFZVOW-ZETCQYMHSA-N	1	2	164.212	0.479	10	30		ACEELO
C#CC[C@H]([NH2+]CC)c1c[nH]nn1	87601047	572594160	/nfs/dbraw/zinc/59/41/60/572594160.db2.gz	VXBAVNCBKFZVOW-ZETCQYMHSA-N	1	2	164.212	0.479	10	30		ACEELO
CC#CC[C@H]([NH2+]CC)c1cn[nH]n1	87601001	572594289	/nfs/dbraw/zinc/59/42/89/572594289.db2.gz	YVDDMTPVPXBZBM-QMMMGPOBSA-N	1	2	178.239	0.869	10	30		ACEELO
CC#CC[C@H]([NH2+]CC)c1c[nH]nn1	87601001	572594292	/nfs/dbraw/zinc/59/42/92/572594292.db2.gz	YVDDMTPVPXBZBM-QMMMGPOBSA-N	1	2	178.239	0.869	10	30		ACEELO
CC#CC(=O)NCCn1cc[nH+]c1	306223962	572594601	/nfs/dbraw/zinc/59/46/01/572594601.db2.gz	CPZYQCIENPUXFX-UHFFFAOYSA-N	1	2	177.207	0.023	10	30		ACEELO
COC(=O)C#Cc1c[nH+]c(C)n1C	306231160	572594790	/nfs/dbraw/zinc/59/47/90/572594790.db2.gz	CBRZRSPCYCKXCT-UHFFFAOYSA-N	1	2	178.191	0.253	10	30		ACEELO
C#CC[N@H+]1CCN(C(C)=O)C[C@@H]1C	306292539	572594897	/nfs/dbraw/zinc/59/48/97/572594897.db2.gz	SMSBNZSQBCYPGT-VIFPVBQESA-N	1	2	180.251	0.172	10	30		ACEELO
C#CC[N@@H+]1CCN(C(C)=O)C[C@@H]1C	306292539	572594902	/nfs/dbraw/zinc/59/49/02/572594902.db2.gz	SMSBNZSQBCYPGT-VIFPVBQESA-N	1	2	180.251	0.172	10	30		ACEELO
CC#CCC[NH2+][C@@H](C(=O)OC)C1CC1	234559126	572595349	/nfs/dbraw/zinc/59/53/49/572595349.db2.gz	MBNSJCNUMASFHE-SNVBAGLBSA-N	1	2	195.262	0.941	10	30		ACEELO
C#CC[C@H]([NH2+]CCC)c1cn[nH]n1	87601214	572596275	/nfs/dbraw/zinc/59/62/75/572596275.db2.gz	FFLQRVUQYJZKBX-QMMMGPOBSA-N	1	2	178.239	0.869	10	30		ACEELO
C#CC[C@H]([NH2+]CCC)c1c[nH]nn1	87601214	572596279	/nfs/dbraw/zinc/59/62/79/572596279.db2.gz	FFLQRVUQYJZKBX-QMMMGPOBSA-N	1	2	178.239	0.869	10	30		ACEELO
C#C[C@H](C)Nc1nc(N)[nH+]c(CC)n1	306226535	572596911	/nfs/dbraw/zinc/59/69/11/572596911.db2.gz	VVAWJHGBQURPQM-LURJTMIESA-N	1	2	191.238	0.450	10	30		ACEELO
C#C[C@H](C)Nc1nc(N)nc(CC)[nH+]1	306226535	572596914	/nfs/dbraw/zinc/59/69/14/572596914.db2.gz	VVAWJHGBQURPQM-LURJTMIESA-N	1	2	191.238	0.450	10	30		ACEELO
C#CC[N@@H+](CC)[C@H]1C[C@H](C)OC1=O	306258391	572597259	/nfs/dbraw/zinc/59/72/59/572597259.db2.gz	IRGCXBIENHWZAK-IUCAKERBSA-N	1	2	181.235	0.646	10	30		ACEELO
C#CC[N@H+](CC)[C@H]1C[C@H](C)OC1=O	306258391	572597262	/nfs/dbraw/zinc/59/72/62/572597262.db2.gz	IRGCXBIENHWZAK-IUCAKERBSA-N	1	2	181.235	0.646	10	30		ACEELO
COC(=O)[C@@H](CS)[NH2+]CC(C)C	238354635	572597945	/nfs/dbraw/zinc/59/79/45/572597945.db2.gz	AKQJNYVIPBVUIK-SSDOTTSWSA-N	1	2	191.296	0.703	10	30		ACEELO
OCC/[NH+]=C\c1ccc[nH]1	307841946	572598442	/nfs/dbraw/zinc/59/84/42/572598442.db2.gz	KTOPMYCBVGQQDY-VURMDHGXSA-N	1	2	138.170	0.426	10	30		ACEELO
C#C[C@H]([NH2+]CCC)c1cnn[nH]1	87601111	572599044	/nfs/dbraw/zinc/59/90/44/572599044.db2.gz	MYOXBJFJOKJHBA-ZETCQYMHSA-N	1	2	164.212	0.479	10	30		ACEELO
C#C[C@H]([NH2+]CCC)c1cn[nH]n1	87601111	572599046	/nfs/dbraw/zinc/59/90/46/572599046.db2.gz	MYOXBJFJOKJHBA-ZETCQYMHSA-N	1	2	164.212	0.479	10	30		ACEELO
C#C[C@H]([NH2+]CCC)c1c[nH]nn1	87601111	572599047	/nfs/dbraw/zinc/59/90/47/572599047.db2.gz	MYOXBJFJOKJHBA-ZETCQYMHSA-N	1	2	164.212	0.479	10	30		ACEELO
C#CC[C@@H]([NH2+]CCC)c1cn[nH]n1	87601215	572599344	/nfs/dbraw/zinc/59/93/44/572599344.db2.gz	FFLQRVUQYJZKBX-MRVPVSSYSA-N	1	2	178.239	0.869	10	30		ACEELO
C#CC[C@@H]([NH2+]CCC)c1c[nH]nn1	87601215	572599349	/nfs/dbraw/zinc/59/93/49/572599349.db2.gz	FFLQRVUQYJZKBX-MRVPVSSYSA-N	1	2	178.239	0.869	10	30		ACEELO
C#CC[N@@H+]1CC[S@@](=O)C(C)(C)C1	306342366	572599860	/nfs/dbraw/zinc/59/98/60/572599860.db2.gz	ZYEXHPWKCTXLHA-GFCCVEGCSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CC[N@H+]1CC[S@@](=O)C(C)(C)C1	306342366	572599864	/nfs/dbraw/zinc/59/98/64/572599864.db2.gz	ZYEXHPWKCTXLHA-GFCCVEGCSA-N	1	2	185.292	0.463	10	30		ACEELO
C#C[C@@H]([NH2+]CCC)c1cnn[nH]1	87601112	572599905	/nfs/dbraw/zinc/59/99/05/572599905.db2.gz	MYOXBJFJOKJHBA-SSDOTTSWSA-N	1	2	164.212	0.479	10	30		ACEELO
C#C[C@@H]([NH2+]CCC)c1cn[nH]n1	87601112	572599908	/nfs/dbraw/zinc/59/99/08/572599908.db2.gz	MYOXBJFJOKJHBA-SSDOTTSWSA-N	1	2	164.212	0.479	10	30		ACEELO
C#C[C@@H]([NH2+]CCC)c1c[nH]nn1	87601112	572599911	/nfs/dbraw/zinc/59/99/11/572599911.db2.gz	MYOXBJFJOKJHBA-SSDOTTSWSA-N	1	2	164.212	0.479	10	30		ACEELO
O=CCN1C(=O)N=C2CCC[NH2+]C21	74302681	572600243	/nfs/dbraw/zinc/60/02/43/572600243.db2.gz	GUORHHTZEXUWHS-UHFFFAOYSA-N	1	2	181.195	0.146	10	30		ACEELO
C#CCOC(=O)Nc1ccc(N)[nH+]c1	306392969	572600548	/nfs/dbraw/zinc/60/05/48/572600548.db2.gz	BUBUHGLMNQUISY-UHFFFAOYSA-N	1	2	191.190	0.846	10	30		ACEELO
C#CC[N@H+]1CC[S@@](=O)CC[C@H]1C	306359321	572601635	/nfs/dbraw/zinc/60/16/35/572601635.db2.gz	LEIHZKITIGCIKL-SKDRFNHKSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CC[N@@H+]1CC[S@@](=O)CC[C@H]1C	306359321	572601638	/nfs/dbraw/zinc/60/16/38/572601638.db2.gz	LEIHZKITIGCIKL-SKDRFNHKSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CC[N@@H+](C)[C@H]1C[C@@H](C)OC1=O	307520961	572602030	/nfs/dbraw/zinc/60/20/30/572602030.db2.gz	SIAQZXOLQOXNHX-SFYZADRCSA-N	1	2	167.208	0.255	10	30		ACEELO
C#CC[N@H+](C)[C@H]1C[C@@H](C)OC1=O	307520961	572602035	/nfs/dbraw/zinc/60/20/35/572602035.db2.gz	SIAQZXOLQOXNHX-SFYZADRCSA-N	1	2	167.208	0.255	10	30		ACEELO
C=CCOC[C@@H]([NH2+]C)C(=O)OCC	403560655	572602421	/nfs/dbraw/zinc/60/24/21/572602421.db2.gz	KZEDQMBWBORZOD-MRVPVSSYSA-N	1	2	187.239	0.340	10	30		ACEELO
C#CC[N@@H+]1CC[S@](=O)C(C)(C)C1	306342367	572603775	/nfs/dbraw/zinc/60/37/75/572603775.db2.gz	ZYEXHPWKCTXLHA-LBPRGKRZSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CC[N@H+]1CC[S@](=O)C(C)(C)C1	306342367	572603779	/nfs/dbraw/zinc/60/37/79/572603779.db2.gz	ZYEXHPWKCTXLHA-LBPRGKRZSA-N	1	2	185.292	0.463	10	30		ACEELO
C=CCOC[C@H]([NH2+]C)C(=O)OCC	403560656	572605396	/nfs/dbraw/zinc/60/53/96/572605396.db2.gz	KZEDQMBWBORZOD-QMMMGPOBSA-N	1	2	187.239	0.340	10	30		ACEELO
C=CCOCC[C@H]([NH2+]C)C(=O)OC	403565376	572605486	/nfs/dbraw/zinc/60/54/86/572605486.db2.gz	MNXXJYXLCXURAQ-QMMMGPOBSA-N	1	2	187.239	0.340	10	30		ACEELO
C#CC[N@H+]1CC[S@](=O)CC[C@@H]1C	306359319	572605906	/nfs/dbraw/zinc/60/59/06/572605906.db2.gz	LEIHZKITIGCIKL-JOYOIKCWSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CC[N@@H+]1CC[S@](=O)CC[C@@H]1C	306359319	572605913	/nfs/dbraw/zinc/60/59/13/572605913.db2.gz	LEIHZKITIGCIKL-JOYOIKCWSA-N	1	2	185.292	0.463	10	30		ACEELO
[NH3+]CC(=NO)c1ccc2c(c1)OCO2	255984243	572606032	/nfs/dbraw/zinc/60/60/32/572606032.db2.gz	KVUKFJRNPHKYHF-UHFFFAOYSA-N	1	2	194.190	0.552	10	30		ACEELO
Cc1nn(C)c2c1[C@H](C=O)[NH2+]CC2	74305022	572606113	/nfs/dbraw/zinc/60/61/13/572606113.db2.gz	SDGIYAIDXSXMNF-ZETCQYMHSA-N	1	2	179.223	0.114	10	30		ACEELO
Cc1nn(C)c2c1[C@@H](C=O)[NH2+]CC2	74305021	572606448	/nfs/dbraw/zinc/60/64/48/572606448.db2.gz	SDGIYAIDXSXMNF-SSDOTTSWSA-N	1	2	179.223	0.114	10	30		ACEELO
CN1CCc2c([nH+]cn2CC=O)C1	74305122	572606767	/nfs/dbraw/zinc/60/67/67/572606767.db2.gz	BWFOAVFSBBIROE-UHFFFAOYSA-N	1	2	179.223	0.070	10	30		ACEELO
CC#CCNc1nc(N)[nH+]c(CC)n1	306353068	572607894	/nfs/dbraw/zinc/60/78/94/572607894.db2.gz	PVHMYONDUXTQKA-UHFFFAOYSA-N	1	2	191.238	0.451	10	30		ACEELO
CC#CCNc1nc(N)nc(CC)[nH+]1	306353068	572607898	/nfs/dbraw/zinc/60/78/98/572607898.db2.gz	PVHMYONDUXTQKA-UHFFFAOYSA-N	1	2	191.238	0.451	10	30		ACEELO
N#C[C@H]([NH3+])Cc1ccc(CO)cc1	140777146	572608168	/nfs/dbraw/zinc/60/81/68/572608168.db2.gz	FUCOQALIEDTGAF-SNVBAGLBSA-N	1	2	176.219	0.572	10	30		ACEELO
N#CCSCC[NH+]1CCOCC1	72261269	572613380	/nfs/dbraw/zinc/61/33/80/572613380.db2.gz	FFSVMQXIGREZHX-UHFFFAOYSA-N	1	2	186.280	0.575	10	30		ACEELO
C=CCNc1nc(N)[nH+]c(C2CC2)n1	306315177	572613746	/nfs/dbraw/zinc/61/37/46/572613746.db2.gz	FUQCEPICGHUAAP-UHFFFAOYSA-N	1	2	191.238	0.929	10	30		ACEELO
C=CCNc1nc(N)nc(C2CC2)[nH+]1	306315177	572613752	/nfs/dbraw/zinc/61/37/52/572613752.db2.gz	FUQCEPICGHUAAP-UHFFFAOYSA-N	1	2	191.238	0.929	10	30		ACEELO
C#CCNc1nc(N)[nH+]c(C(C)C)n1	307576870	572615036	/nfs/dbraw/zinc/61/50/36/572615036.db2.gz	ODOYLNVUUMHMRF-UHFFFAOYSA-N	1	2	191.238	0.622	10	30		ACEELO
C#CCNc1nc(N)nc(C(C)C)[nH+]1	307576870	572615038	/nfs/dbraw/zinc/61/50/38/572615038.db2.gz	ODOYLNVUUMHMRF-UHFFFAOYSA-N	1	2	191.238	0.622	10	30		ACEELO
Cn1cnc(C[NH2+]CCCC#N)n1	236087974	572614167	/nfs/dbraw/zinc/61/41/67/572614167.db2.gz	PDWYQAFCOPIAEZ-UHFFFAOYSA-N	1	2	179.227	0.208	10	30		ACEELO
C#CC[NH+](CC#C)CC#CC	306307462	572615057	/nfs/dbraw/zinc/61/50/57/572615057.db2.gz	FQLNEQNJSRYESM-UHFFFAOYSA-N	1	2	145.205	0.578	10	30		ACEELO
C=C1CC[NH+]([C@H]2CCOC2=O)CC1	306344244	572614997	/nfs/dbraw/zinc/61/49/97/572614997.db2.gz	CLCQFBDPPRKTTQ-VIFPVBQESA-N	1	2	181.235	0.954	10	30		ACEELO
CC[NH+]=Cc1c[nH]cn1	307848831	572615433	/nfs/dbraw/zinc/61/54/33/572615433.db2.gz	VHYDBKCLWGUHSN-CLTKARDFSA-N	1	2	123.159	0.849	10	30		ACEELO
C=CC[N@@H+](C)CN1CCOC1=S	308075848	572618271	/nfs/dbraw/zinc/61/82/71/572618271.db2.gz	CVSLQGOBROVMHF-UHFFFAOYSA-N	1	2	186.280	0.679	10	30		ACEELO
C=CC[N@H+](C)CN1CCOC1=S	308075848	572618273	/nfs/dbraw/zinc/61/82/73/572618273.db2.gz	CVSLQGOBROVMHF-UHFFFAOYSA-N	1	2	186.280	0.679	10	30		ACEELO
Cn1c[nH+]cc1[C@H](C#N)OCCCO	236093586	572619680	/nfs/dbraw/zinc/61/96/80/572619680.db2.gz	PIUWXNZHMUCAKM-VIFPVBQESA-N	1	2	195.222	0.384	10	30		ACEELO
C[C@H](C=O)[N@H+](C)[C@H](C)C(=O)NC1CC1	714515672	572619795	/nfs/dbraw/zinc/61/97/95/572619795.db2.gz	YGTNSKGKBOKAHS-HTQZYQBOSA-N	1	2	198.266	0.173	10	30		ACEELO
C[C@H](C=O)[N@@H+](C)[C@H](C)C(=O)NC1CC1	714515672	572619798	/nfs/dbraw/zinc/61/97/98/572619798.db2.gz	YGTNSKGKBOKAHS-HTQZYQBOSA-N	1	2	198.266	0.173	10	30		ACEELO
C[C@@H](C=O)[N@H+](C)[C@@H](C)C(=O)NC1CC1	714515677	572619957	/nfs/dbraw/zinc/61/99/57/572619957.db2.gz	YGTNSKGKBOKAHS-YUMQZZPRSA-N	1	2	198.266	0.173	10	30		ACEELO
C[C@@H](C=O)[N@@H+](C)[C@@H](C)C(=O)NC1CC1	714515677	572619961	/nfs/dbraw/zinc/61/99/61/572619961.db2.gz	YGTNSKGKBOKAHS-YUMQZZPRSA-N	1	2	198.266	0.173	10	30		ACEELO
Cn1c[nH+]c2c1[C@@H](C#N)CC2	28453268	572620241	/nfs/dbraw/zinc/62/02/41/572620241.db2.gz	IKWQTAUEKHMDBV-ZCFIWIBFSA-N	1	2	147.181	0.973	10	30		ACEELO
C#CCCNc1cc(OC)nc(N)[nH+]1	196654163	572620321	/nfs/dbraw/zinc/62/03/21/572620321.db2.gz	FFQPAGQUMFDPSH-UHFFFAOYSA-N	1	2	192.222	0.503	10	30		ACEELO
C#C[C@H]([NH2+]CC)c1cn(C)nn1	306365008	572620449	/nfs/dbraw/zinc/62/04/49/572620449.db2.gz	CJZOLDBTKHHRNF-ZETCQYMHSA-N	1	2	164.212	0.099	10	30		ACEELO
C[C@@H](C=O)[N@H+](C)[C@H](C)C(=O)NC1CC1	714515674	572622275	/nfs/dbraw/zinc/62/22/75/572622275.db2.gz	YGTNSKGKBOKAHS-JGVFFNPUSA-N	1	2	198.266	0.173	10	30		ACEELO
Cn1c[nH+]c2c1[C@H](C#N)CC2	28453265	572621150	/nfs/dbraw/zinc/62/11/50/572621150.db2.gz	IKWQTAUEKHMDBV-LURJTMIESA-N	1	2	147.181	0.973	10	30		ACEELO
COC(=O)C(C)(C)CC[C@H]([NH3+])C#N	238362043	572621446	/nfs/dbraw/zinc/62/14/46/572621446.db2.gz	TWFZIBRLUOCLGO-ZETCQYMHSA-N	1	2	184.239	0.817	10	30		ACEELO
C#CC[NH2+]CC(=O)C#Cc1ccccc1	306317705	572621898	/nfs/dbraw/zinc/62/18/98/572621898.db2.gz	GSVMURCHAVDQFW-UHFFFAOYSA-N	1	2	197.237	0.830	10	30		ACEELO
C[C@@H](C(=O)NC1CC1)[N@@H+](C)[C@H](C)C=O	714515675	572622013	/nfs/dbraw/zinc/62/20/13/572622013.db2.gz	YGTNSKGKBOKAHS-SFYZADRCSA-N	1	2	198.266	0.173	10	30		ACEELO
C[C@@H](C(=O)NC1CC1)[N@H+](C)[C@H](C)C=O	714515675	572622014	/nfs/dbraw/zinc/62/20/14/572622014.db2.gz	YGTNSKGKBOKAHS-SFYZADRCSA-N	1	2	198.266	0.173	10	30		ACEELO
C[C@@H](C=O)[N@@H+](C)[C@H](C)C(=O)NC1CC1	714515674	572622280	/nfs/dbraw/zinc/62/22/80/572622280.db2.gz	YGTNSKGKBOKAHS-JGVFFNPUSA-N	1	2	198.266	0.173	10	30		ACEELO
C#CCC[C@@H](NN)c1cn(C)c[nH+]1	236096566	572625147	/nfs/dbraw/zinc/62/51/47/572625147.db2.gz	XEQMANZLBLKJIV-MRVPVSSYSA-N	1	2	178.239	0.338	10	30		ACEELO
COC(=O)C(C)(C)CC[C@@H]([NH3+])C#N	238362027	572623089	/nfs/dbraw/zinc/62/30/89/572623089.db2.gz	TWFZIBRLUOCLGO-SSDOTTSWSA-N	1	2	184.239	0.817	10	30		ACEELO
C=C(C)[C@H](O)Cn1cc[nH+]c1	307604858	572625296	/nfs/dbraw/zinc/62/52/96/572625296.db2.gz	XCJHOSBZWFNYFX-MRVPVSSYSA-N	1	2	152.197	0.820	10	30		ACEELO
C=C(C[NH+]1CCOCC1)C(=O)OC	115476377	572623824	/nfs/dbraw/zinc/62/38/24/572623824.db2.gz	SYVLPTKBFVGYCM-UHFFFAOYSA-N	1	2	185.223	0.048	10	30		ACEELO
C=CCC[C@@H](NN)c1cn(C)c[nH+]1	236096612	572624193	/nfs/dbraw/zinc/62/41/93/572624193.db2.gz	QSHKAYWGSGHVBU-MRVPVSSYSA-N	1	2	180.255	0.891	10	30		ACEELO
C=CC[C@@H](NN)c1cn(C)c[nH+]1	236096550	572624249	/nfs/dbraw/zinc/62/42/49/572624249.db2.gz	LNPLCYYEXQONHW-SSDOTTSWSA-N	1	2	166.228	0.501	10	30		ACEELO
C=CCO[NH+]=C(N)[C@H]1CCCO1	308078041	572624766	/nfs/dbraw/zinc/62/47/66/572624766.db2.gz	GXBIRJJMVZBEJB-SSDOTTSWSA-N	1	2	170.212	0.640	10	30		ACEELO
C=CCO[NH+]=C(N)[C@@H]1CCCO1	308078046	572624985	/nfs/dbraw/zinc/62/49/85/572624985.db2.gz	GXBIRJJMVZBEJB-ZETCQYMHSA-N	1	2	170.212	0.640	10	30		ACEELO
C#CCCC[C@@H](NN)c1cn(C)c[nH+]1	236096630	572625878	/nfs/dbraw/zinc/62/58/78/572625878.db2.gz	XUXVPEGIWBJQCQ-SECBINFHSA-N	1	2	192.266	0.728	10	30		ACEELO
C=C[C@@H](CO)Nc1cc[nH+]c(C)n1	306463424	572627482	/nfs/dbraw/zinc/62/74/82/572627482.db2.gz	HBUDYIUKZJVPEP-QMMMGPOBSA-N	1	2	179.223	0.744	10	30		ACEELO
Cn1c[nH+]cc1[C@@H](C#N)OCCCO	236097587	572627178	/nfs/dbraw/zinc/62/71/78/572627178.db2.gz	PIUWXNZHMUCAKM-SECBINFHSA-N	1	2	195.222	0.384	10	30		ACEELO
C#CCCC[NH2+][C@@H]1CCOC1=O	308078714	572627498	/nfs/dbraw/zinc/62/74/98/572627498.db2.gz	HIFXQVVMZFXPAB-MRVPVSSYSA-N	1	2	167.208	0.305	10	30		ACEELO
N#CCNCCCn1cc[nH+]c1	308078530	572627955	/nfs/dbraw/zinc/62/79/55/572627955.db2.gz	HDTFNBFLULWADF-UHFFFAOYSA-N	1	2	164.212	0.386	10	30		ACEELO
C#CCCC[NH2+][C@H]1CCOC1=O	308078718	572628078	/nfs/dbraw/zinc/62/80/78/572628078.db2.gz	HIFXQVVMZFXPAB-QMMMGPOBSA-N	1	2	167.208	0.305	10	30		ACEELO
O=C(CSCc1[nH]cc[nH+]1)NO	308078964	572628152	/nfs/dbraw/zinc/62/81/52/572628152.db2.gz	HPVXFPAONWQOCF-UHFFFAOYSA-N	1	2	187.224	0.148	10	30		ACEELO
C#CCC[N@H+]1CC[S@@](=O)C[C@H]1C	306400856	572629108	/nfs/dbraw/zinc/62/91/08/572629108.db2.gz	NWLWAHQZVDEZBI-BXKDBHETSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CCC[N@@H+]1CC[S@@](=O)C[C@H]1C	306400856	572629110	/nfs/dbraw/zinc/62/91/10/572629110.db2.gz	NWLWAHQZVDEZBI-BXKDBHETSA-N	1	2	185.292	0.463	10	30		ACEELO
C=CCC[C@H](NN)c1cn(C)c[nH+]1	236097252	572628745	/nfs/dbraw/zinc/62/87/45/572628745.db2.gz	QSHKAYWGSGHVBU-QMMMGPOBSA-N	1	2	180.255	0.891	10	30		ACEELO
C#CCC[N@H+]1CC[S@@](=O)C[C@@H]1C	306400859	572629194	/nfs/dbraw/zinc/62/91/94/572629194.db2.gz	NWLWAHQZVDEZBI-JOYOIKCWSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CCC[N@@H+]1CC[S@@](=O)C[C@@H]1C	306400859	572629199	/nfs/dbraw/zinc/62/91/99/572629199.db2.gz	NWLWAHQZVDEZBI-JOYOIKCWSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CCCC[C@H](NN)c1cn(C)c[nH+]1	236097268	572629372	/nfs/dbraw/zinc/62/93/72/572629372.db2.gz	XUXVPEGIWBJQCQ-VIFPVBQESA-N	1	2	192.266	0.728	10	30		ACEELO
C=CC[C@H](NN)c1cn(C)c[nH+]1	236097201	572629429	/nfs/dbraw/zinc/62/94/29/572629429.db2.gz	LNPLCYYEXQONHW-ZETCQYMHSA-N	1	2	166.228	0.501	10	30		ACEELO
COC(=O)C[C@H]([NH3+])c1occc1C#N	238365250	572630019	/nfs/dbraw/zinc/63/00/19/572630019.db2.gz	KXNXKOFQFQVGAJ-ZETCQYMHSA-N	1	2	194.190	0.714	10	30		ACEELO
CC[N@@H+]1CC[C@@H](C)NC(=O)[C@H]1CC#N	250358483	572630496	/nfs/dbraw/zinc/63/04/96/572630496.db2.gz	SRTQXHFBLOAADI-RKDXNWHRSA-N	1	2	195.266	0.499	10	30		ACEELO
C=C(C[N@@H+]1CCO[C@H](C)C1)OC	306491364	572630497	/nfs/dbraw/zinc/63/04/97/572630497.db2.gz	LLFGWCGEKBTWGT-SECBINFHSA-N	1	2	171.240	0.867	10	30		ACEELO
CC[N@H+]1CC[C@@H](C)NC(=O)[C@H]1CC#N	250358483	572630500	/nfs/dbraw/zinc/63/05/00/572630500.db2.gz	SRTQXHFBLOAADI-RKDXNWHRSA-N	1	2	195.266	0.499	10	30		ACEELO
C=C(C[N@H+]1CCO[C@H](C)C1)OC	306491364	572630502	/nfs/dbraw/zinc/63/05/02/572630502.db2.gz	LLFGWCGEKBTWGT-SECBINFHSA-N	1	2	171.240	0.867	10	30		ACEELO
CC#CCNC(=O)[C@H]([NH3+])c1ccco1	306402224	572630873	/nfs/dbraw/zinc/63/08/73/572630873.db2.gz	QGVALSJTPGERHG-SECBINFHSA-N	1	2	192.218	0.419	10	30		ACEELO
Cn1cc2c(n1)CC[NH2+][C@@H]2CC#N	74307928	572631014	/nfs/dbraw/zinc/63/10/14/572631014.db2.gz	SBEXTIRMIKYZIO-MRVPVSSYSA-N	1	2	176.223	0.521	10	30		ACEELO
C#CCC[N@@H+]1CCO[C@@H](C(F)F)C1	307620630	572631347	/nfs/dbraw/zinc/63/13/47/572631347.db2.gz	OBQUOORLOHPMNM-MRVPVSSYSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CCC[N@H+]1CCO[C@@H](C(F)F)C1	307620630	572631349	/nfs/dbraw/zinc/63/13/49/572631349.db2.gz	OBQUOORLOHPMNM-MRVPVSSYSA-N	1	2	189.205	0.976	10	30		ACEELO
CC[N@@H+]1CC[C@H](C)NC(=O)[C@H]1CC#N	250358480	572631786	/nfs/dbraw/zinc/63/17/86/572631786.db2.gz	SRTQXHFBLOAADI-DTWKUNHWSA-N	1	2	195.266	0.499	10	30		ACEELO
CC[N@H+]1CC[C@H](C)NC(=O)[C@H]1CC#N	250358480	572631790	/nfs/dbraw/zinc/63/17/90/572631790.db2.gz	SRTQXHFBLOAADI-DTWKUNHWSA-N	1	2	195.266	0.499	10	30		ACEELO
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C#CCC[C@H]([NH2+]N)[C@@H]1CCOC[C@@H]1C	301025132	572652963	/nfs/dbraw/zinc/65/29/63/572652963.db2.gz	PAKCDIQZVMLUBV-AXFHLTTASA-N	1	2	196.294	0.904	10	30		ACEELO
C#CC[C@@H](C)Nc1nc(C)[nH+]c(N)n1	307647711	572652985	/nfs/dbraw/zinc/65/29/85/572652985.db2.gz	FKBQTHRVLWUEOR-ZCFIWIBFSA-N	1	2	191.238	0.586	10	30		ACEELO
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C#C[C@H](C)NC(=O)Cn1cc[nH+]c1	306484801	572664314	/nfs/dbraw/zinc/66/43/14/572664314.db2.gz	QPGFNLXBUUBEQY-QMMMGPOBSA-N	1	2	177.207	0.021	10	30		ACEELO
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CC#CCNc1cc(OC)[nH+]c(N)n1	234796254	572670876	/nfs/dbraw/zinc/67/08/76/572670876.db2.gz	LNPMYRZXWGIJNM-UHFFFAOYSA-N	1	2	192.222	0.503	10	30		ACEELO
CC#CCNc1cc(OC)nc(N)[nH+]1	234796254	572670888	/nfs/dbraw/zinc/67/08/88/572670888.db2.gz	LNPMYRZXWGIJNM-UHFFFAOYSA-N	1	2	192.222	0.503	10	30		ACEELO
C[C@H](CCO)C[NH2+][C@H](C)C#N	85131284	572671004	/nfs/dbraw/zinc/67/10/04/572671004.db2.gz	ZEYACGRBOCXYEF-HTQZYQBOSA-N	1	2	156.229	0.507	10	30		ACEELO
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C#CCC[N@H+]1CC[S@@](=O)[C@@H](C)C1	306528646	572671615	/nfs/dbraw/zinc/67/16/15/572671615.db2.gz	BQUNOLUWUPUOII-JOYOIKCWSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CC[N@H+]1CCC[S@@](=O)CC1	306522126	572671954	/nfs/dbraw/zinc/67/19/54/572671954.db2.gz	LINUHBIICGYPJE-LLVKDONJSA-N	1	2	171.265	0.074	10	30		ACEELO
C#CC[N@@H+]1CCC[S@@](=O)CC1	306522126	572671958	/nfs/dbraw/zinc/67/19/58/572671958.db2.gz	LINUHBIICGYPJE-LLVKDONJSA-N	1	2	171.265	0.074	10	30		ACEELO
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CC#CC[N@@H+](C)[C@@H]1CCOC1=O	307606919	572672352	/nfs/dbraw/zinc/67/23/52/572672352.db2.gz	DSARBUISUOIXHD-MRVPVSSYSA-N	1	2	167.208	0.257	10	30		ACEELO
COC(=O)c1ccc([C@@H]([NH3+])CC#N)[nH]1	238398582	572672933	/nfs/dbraw/zinc/67/29/33/572672933.db2.gz	GBBOKBJRSADHAL-LURJTMIESA-N	1	2	193.206	0.715	10	30		ACEELO
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C=C(Cl)C[N@H+](C)[C@@H](C)C(N)=O	307625476	572673303	/nfs/dbraw/zinc/67/33/03/572673303.db2.gz	PPPRQMYMWHUILU-LURJTMIESA-N	1	2	176.647	0.545	10	30		ACEELO
CC[C@H](C#N)[NH2+]C[C@H](C)CCO	85129808	572673702	/nfs/dbraw/zinc/67/37/02/572673702.db2.gz	RZKDUFWRSHVUSP-RKDXNWHRSA-N	1	2	170.256	0.897	10	30		ACEELO
C#CCC[N@@H+]1CC[S@](=O)[C@H](C)C1	306528650	572674557	/nfs/dbraw/zinc/67/45/57/572674557.db2.gz	BQUNOLUWUPUOII-SKDRFNHKSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CCC[N@H+]1CC[S@](=O)[C@H](C)C1	306528650	572674559	/nfs/dbraw/zinc/67/45/59/572674559.db2.gz	BQUNOLUWUPUOII-SKDRFNHKSA-N	1	2	185.292	0.463	10	30		ACEELO
CC[C@@H](C#N)[NH2+]C[C@@H](C)CCO	85129802	572674814	/nfs/dbraw/zinc/67/48/14/572674814.db2.gz	RZKDUFWRSHVUSP-IUCAKERBSA-N	1	2	170.256	0.897	10	30		ACEELO
C#CC[NH+]1CCN(CCF)CC1	306580173	572675322	/nfs/dbraw/zinc/67/53/22/572675322.db2.gz	YBXUATXRDUHUAS-UHFFFAOYSA-N	1	2	170.231	0.207	10	30		ACEELO
C#CCN1CC[NH+](CCF)CC1	306580173	572675326	/nfs/dbraw/zinc/67/53/26/572675326.db2.gz	YBXUATXRDUHUAS-UHFFFAOYSA-N	1	2	170.231	0.207	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@H](C(N)=O)C1	48582885	572675475	/nfs/dbraw/zinc/67/54/75/572675475.db2.gz	QHHRJKIHKGEUSY-SFYZADRCSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@H](C(N)=O)C1	48582885	572675478	/nfs/dbraw/zinc/67/54/78/572675478.db2.gz	QHHRJKIHKGEUSY-SFYZADRCSA-N	1	2	181.239	0.096	10	30		ACEELO
C#CCC[N@@H+]1CCO[C@H](C(F)F)C1	307620634	572675607	/nfs/dbraw/zinc/67/56/07/572675607.db2.gz	OBQUOORLOHPMNM-QMMMGPOBSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CCC[N@H+]1CCO[C@H](C(F)F)C1	307620634	572675609	/nfs/dbraw/zinc/67/56/09/572675609.db2.gz	OBQUOORLOHPMNM-QMMMGPOBSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CC[C@H](C)Nc1nc(C)[nH+]c(N)n1	307647709	572676654	/nfs/dbraw/zinc/67/66/54/572676654.db2.gz	FKBQTHRVLWUEOR-LURJTMIESA-N	1	2	191.238	0.586	10	30		ACEELO
C#CC[C@H](C)Nc1nc(N)nc(C)[nH+]1	307647709	572676658	/nfs/dbraw/zinc/67/66/58/572676658.db2.gz	FKBQTHRVLWUEOR-LURJTMIESA-N	1	2	191.238	0.586	10	30		ACEELO
COC(=O)c1ccc([C@H]([NH3+])CC#N)[nH]1	238400331	572676866	/nfs/dbraw/zinc/67/68/66/572676866.db2.gz	GBBOKBJRSADHAL-ZCFIWIBFSA-N	1	2	193.206	0.715	10	30		ACEELO
C[C@H](CO)CSCC[C@H]([NH3+])C#N	85139936	572678387	/nfs/dbraw/zinc/67/83/87/572678387.db2.gz	RESMELQVJQMSOR-SFYZADRCSA-N	1	2	188.296	0.589	10	30		ACEELO
C[C@H](CO)CSC[C@](C)([NH3+])C#N	85139952	572678797	/nfs/dbraw/zinc/67/87/97/572678797.db2.gz	OPIMAWJXVGERAW-HTQZYQBOSA-N	1	2	188.296	0.589	10	30		ACEELO
C[C@H](CO)CSC[C@@](C)([NH3+])C#N	85139954	572679471	/nfs/dbraw/zinc/67/94/71/572679471.db2.gz	OPIMAWJXVGERAW-SFYZADRCSA-N	1	2	188.296	0.589	10	30		ACEELO
C[C@@H](CO)CSCC[C@@H]([NH3+])C#N	85139937	572680027	/nfs/dbraw/zinc/68/00/27/572680027.db2.gz	RESMELQVJQMSOR-JGVFFNPUSA-N	1	2	188.296	0.589	10	30		ACEELO
C[C@H](CO)CSC[C@@H]([NH3+])C#N	85139862	572680185	/nfs/dbraw/zinc/68/01/85/572680185.db2.gz	PFUZPJRPVKVHHA-RQJHMYQMSA-N	1	2	174.269	0.199	10	30		ACEELO
C[C@@H](CO)CSC[C@](C)([NH3+])C#N	85139951	572680566	/nfs/dbraw/zinc/68/05/66/572680566.db2.gz	OPIMAWJXVGERAW-JGVFFNPUSA-N	1	2	188.296	0.589	10	30		ACEELO
C[C@@H](CO)CSC[C@H]([NH3+])C#N	85139859	572680972	/nfs/dbraw/zinc/68/09/72/572680972.db2.gz	PFUZPJRPVKVHHA-NKWVEPMBSA-N	1	2	174.269	0.199	10	30		ACEELO
C[C@@H](CO)CSC[C@@](C)([NH3+])C#N	85139953	572681016	/nfs/dbraw/zinc/68/10/16/572681016.db2.gz	OPIMAWJXVGERAW-YUMQZZPRSA-N	1	2	188.296	0.589	10	30		ACEELO
CC#CC[N@@H+]1CC[S@@](=O)C(C)(C)C1	307677620	572681097	/nfs/dbraw/zinc/68/10/97/572681097.db2.gz	JDOVQSYYQYGGRJ-CYBMUJFWSA-N	1	2	199.319	0.853	10	30		ACEELO
CC#CC[N@H+]1CC[S@@](=O)C(C)(C)C1	307677620	572681103	/nfs/dbraw/zinc/68/11/03/572681103.db2.gz	JDOVQSYYQYGGRJ-CYBMUJFWSA-N	1	2	199.319	0.853	10	30		ACEELO
C[C@H](CCO)SCC[C@H]([NH3+])C#N	85154870	572681588	/nfs/dbraw/zinc/68/15/88/572681588.db2.gz	VLTVVZABIMHZNY-SFYZADRCSA-N	1	2	188.296	0.731	10	30		ACEELO
C[C@H](CCO)SC[C@@H]([NH3+])C#N	85154796	572681809	/nfs/dbraw/zinc/68/18/09/572681809.db2.gz	AICTXUHOGSNJOG-RQJHMYQMSA-N	1	2	174.269	0.341	10	30		ACEELO
C#CCONCc1c[nH+]c[nH]1	307643089	572681976	/nfs/dbraw/zinc/68/19/76/572681976.db2.gz	OEAKUHPOYKJGSJ-UHFFFAOYSA-N	1	2	151.169	0.064	10	30		ACEELO
C#CCONCc1c[nH]c[nH+]1	307643089	572681980	/nfs/dbraw/zinc/68/19/80/572681980.db2.gz	OEAKUHPOYKJGSJ-UHFFFAOYSA-N	1	2	151.169	0.064	10	30		ACEELO
C=C[C@@H](O)CCn1cc[nH+]c1	307663243	572682213	/nfs/dbraw/zinc/68/22/13/572682213.db2.gz	XCNYSPMLMVEWRF-MRVPVSSYSA-N	1	2	152.197	0.820	10	30		ACEELO
CCN(CC#N)CCn1cc[nH+]c1	308094448	572682357	/nfs/dbraw/zinc/68/23/57/572682357.db2.gz	KKFKYNLNNNAAHK-UHFFFAOYSA-N	1	2	178.239	0.729	10	30		ACEELO
C[C@@H](CCO)SC[C@H]([NH3+])C#N	85154793	572682689	/nfs/dbraw/zinc/68/26/89/572682689.db2.gz	AICTXUHOGSNJOG-NKWVEPMBSA-N	1	2	174.269	0.341	10	30		ACEELO
C[C@H](CCO)SCC[C@@H]([NH3+])C#N	85154872	572682725	/nfs/dbraw/zinc/68/27/25/572682725.db2.gz	VLTVVZABIMHZNY-HTQZYQBOSA-N	1	2	188.296	0.731	10	30		ACEELO
C#CCC[N@@H+]1CC[S@@](=O)[C@H](C)C1	306528640	572682937	/nfs/dbraw/zinc/68/29/37/572682937.db2.gz	BQUNOLUWUPUOII-BXKDBHETSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CCC[N@H+]1CC[S@@](=O)[C@H](C)C1	306528640	572682942	/nfs/dbraw/zinc/68/29/42/572682942.db2.gz	BQUNOLUWUPUOII-BXKDBHETSA-N	1	2	185.292	0.463	10	30		ACEELO
C[C@@H](CCO)SC[C@](C)([NH3+])C#N	85154885	572683264	/nfs/dbraw/zinc/68/32/64/572683264.db2.gz	CAQFDHXNVLWHCM-JGVFFNPUSA-N	1	2	188.296	0.731	10	30		ACEELO
CC#CCC[N@@H+]1CC[S@@](=O)C[C@H]1C	306507608	572683340	/nfs/dbraw/zinc/68/33/40/572683340.db2.gz	YLUHNFJFQKOJKU-ZWNOBZJWSA-N	1	2	199.319	0.853	10	30		ACEELO
CC#CCC[N@H+]1CC[S@@](=O)C[C@H]1C	306507608	572683343	/nfs/dbraw/zinc/68/33/43/572683343.db2.gz	YLUHNFJFQKOJKU-ZWNOBZJWSA-N	1	2	199.319	0.853	10	30		ACEELO
C#CCC[N@@H+]1CC[S@](=O)[C@@H](C)C1	306528643	572683399	/nfs/dbraw/zinc/68/33/99/572683399.db2.gz	BQUNOLUWUPUOII-CABZTGNLSA-N	1	2	185.292	0.463	10	30		ACEELO
C#CCC[N@H+]1CC[S@](=O)[C@@H](C)C1	306528643	572683403	/nfs/dbraw/zinc/68/34/03/572683403.db2.gz	BQUNOLUWUPUOII-CABZTGNLSA-N	1	2	185.292	0.463	10	30		ACEELO
C[C@H](CCO)SC[C@](C)([NH3+])C#N	85154886	572683663	/nfs/dbraw/zinc/68/36/63/572683663.db2.gz	CAQFDHXNVLWHCM-HTQZYQBOSA-N	1	2	188.296	0.731	10	30		ACEELO
C[C@@H](CCO)SC[C@@](C)([NH3+])C#N	85154887	572683755	/nfs/dbraw/zinc/68/37/55/572683755.db2.gz	CAQFDHXNVLWHCM-YUMQZZPRSA-N	1	2	188.296	0.731	10	30		ACEELO
C#CCN(C)c1cc[nH+]c(C)n1	307607413	572683938	/nfs/dbraw/zinc/68/39/38/572683938.db2.gz	FITYTDYXRPOWPU-UHFFFAOYSA-N	1	2	161.208	0.854	10	30		ACEELO
C[C@@H](CCO)SCC[C@@H]([NH3+])C#N	85154871	572684079	/nfs/dbraw/zinc/68/40/79/572684079.db2.gz	VLTVVZABIMHZNY-JGVFFNPUSA-N	1	2	188.296	0.731	10	30		ACEELO
C#CC[NH+]1CC(n2cc(C)cn2)C1	306509835	572684217	/nfs/dbraw/zinc/68/42/17/572684217.db2.gz	JYAKOQXUGUNJOW-UHFFFAOYSA-N	1	2	175.235	0.681	10	30		ACEELO
C[C@@H](CCO)SCC[C@H]([NH3+])C#N	85154869	572684231	/nfs/dbraw/zinc/68/42/31/572684231.db2.gz	VLTVVZABIMHZNY-YUMQZZPRSA-N	1	2	188.296	0.731	10	30		ACEELO
C[C@H](CCO)SC[C@H]([NH3+])C#N	85154794	572684494	/nfs/dbraw/zinc/68/44/94/572684494.db2.gz	AICTXUHOGSNJOG-RNFRBKRXSA-N	1	2	174.269	0.341	10	30		ACEELO
C[C@@H](CCO)SC[C@@H]([NH3+])C#N	85154795	572684530	/nfs/dbraw/zinc/68/45/30/572684530.db2.gz	AICTXUHOGSNJOG-BQBZGAKWSA-N	1	2	174.269	0.341	10	30		ACEELO
C[C@H](CCO)SC[C@@](C)([NH3+])C#N	85154888	572684862	/nfs/dbraw/zinc/68/48/62/572684862.db2.gz	CAQFDHXNVLWHCM-SFYZADRCSA-N	1	2	188.296	0.731	10	30		ACEELO
C#CC[N@@H+]1CCc2nnc(N)cc2C1	306574904	572684955	/nfs/dbraw/zinc/68/49/55/572684955.db2.gz	SAAZQHPBRPSKGW-UHFFFAOYSA-N	1	2	188.234	0.050	10	30		ACEELO
C=C(C)[C@@H](O)Cn1cc[nH+]c1	307604859	572685655	/nfs/dbraw/zinc/68/56/55/572685655.db2.gz	XCJHOSBZWFNYFX-QMMMGPOBSA-N	1	2	152.197	0.820	10	30		ACEELO
C=C(C[NH2+]CC[NH+]1CCCC1)C(=O)[O-]	236422629	572685848	/nfs/dbraw/zinc/68/58/48/572685848.db2.gz	RXWPMTIBLOQOQH-UHFFFAOYSA-N	1	2	198.266	0.313	10	30		ACEELO
C#CC[N@H+]1CCC[S@](=O)CC1	306522127	572686225	/nfs/dbraw/zinc/68/62/25/572686225.db2.gz	LINUHBIICGYPJE-NSHDSACASA-N	1	2	171.265	0.074	10	30		ACEELO
C#CC[N@@H+]1CCC[S@](=O)CC1	306522127	572686227	/nfs/dbraw/zinc/68/62/27/572686227.db2.gz	LINUHBIICGYPJE-NSHDSACASA-N	1	2	171.265	0.074	10	30		ACEELO
C#CC[NH+](CC#C)CCF	306573616	572686396	/nfs/dbraw/zinc/68/63/96/572686396.db2.gz	QNTLLFABFQCEES-UHFFFAOYSA-N	1	2	139.173	0.524	10	30		ACEELO
C#CCN[C@H](C#N)c1c[nH+]cn1CC	85184710	572686397	/nfs/dbraw/zinc/68/63/97/572686397.db2.gz	KBUHXFQCXCLNLF-SECBINFHSA-N	1	2	188.234	0.690	10	30		ACEELO
CCn1c[nH+]cc1[C@@H](C#N)NCCO	85184721	572686457	/nfs/dbraw/zinc/68/64/57/572686457.db2.gz	BRVRXIRNDGKMPA-MRVPVSSYSA-N	1	2	194.238	0.050	10	30		ACEELO
C#C[C@@H](C)[N@H+](C)Cc1cnn(C)n1	307683425	572686852	/nfs/dbraw/zinc/68/68/52/572686852.db2.gz	HDLRABPKXHASPQ-MRVPVSSYSA-N	1	2	178.239	0.269	10	30		ACEELO
C#C[C@@H](C)[N@@H+](C)Cc1cnn(C)n1	307683425	572686855	/nfs/dbraw/zinc/68/68/55/572686855.db2.gz	HDLRABPKXHASPQ-MRVPVSSYSA-N	1	2	178.239	0.269	10	30		ACEELO
C#CCN[C@@H](C#N)c1c[nH+]cn1CC	85184712	572686994	/nfs/dbraw/zinc/68/69/94/572686994.db2.gz	KBUHXFQCXCLNLF-VIFPVBQESA-N	1	2	188.234	0.690	10	30		ACEELO
C#CCN1CCn2c(C)c[nH+]c2C1	306523033	572688048	/nfs/dbraw/zinc/68/80/48/572688048.db2.gz	MYBVFIYKHLMUSM-UHFFFAOYSA-N	1	2	175.235	0.640	10	30		ACEELO
CCn1c[nH+]cc1[C@H](C#N)NCCO	85184723	572688553	/nfs/dbraw/zinc/68/85/53/572688553.db2.gz	BRVRXIRNDGKMPA-QMMMGPOBSA-N	1	2	194.238	0.050	10	30		ACEELO
C=C(C[NH2+]CCn1cc[nH+]c1)C(=O)[O-]	236422872	572689175	/nfs/dbraw/zinc/68/91/75/572689175.db2.gz	VEDDHERHRREWNO-UHFFFAOYSA-N	1	2	195.222	0.114	10	30		ACEELO
CC#CC[N@@H+]1CCO[C@@H]2C[C@@H]21	306503736	572689863	/nfs/dbraw/zinc/68/98/63/572689863.db2.gz	QFTVAVIYLFFMSI-DTWKUNHWSA-N	1	2	151.209	0.483	10	30		ACEELO
CC#CC[N@H+]1CCO[C@@H]2C[C@@H]21	306503736	572689866	/nfs/dbraw/zinc/68/98/66/572689866.db2.gz	QFTVAVIYLFFMSI-DTWKUNHWSA-N	1	2	151.209	0.483	10	30		ACEELO
C#C[C@H](C)NCc1[nH+]cc(C)n1C	306527804	572692319	/nfs/dbraw/zinc/69/23/19/572692319.db2.gz	YSUATGHGMWJHBF-QMMMGPOBSA-N	1	2	177.251	0.840	10	30		ACEELO
CC#CCNCc1[nH+]cc(C)n1C	307686226	572692537	/nfs/dbraw/zinc/69/25/37/572692537.db2.gz	CRISQLYFPYKNLT-UHFFFAOYSA-N	1	2	177.251	0.841	10	30		ACEELO
C#CC[NH2+]C(C)(C)[C@@](C)(C#N)OC	238410080	572693082	/nfs/dbraw/zinc/69/30/82/572693082.db2.gz	YSXFIRWQDZAEPL-SNVBAGLBSA-N	1	2	180.251	0.916	10	30		ACEELO
C=C1CC[NH+]([C@@H](C[NH3+])C(=O)[O-])CC1	306531490	572695253	/nfs/dbraw/zinc/69/52/53/572695253.db2.gz	AQYBWLFEPDZTDP-QMMMGPOBSA-N	1	2	184.239	0.050	10	30		ACEELO
COCCN[C@H](C#N)c1c[nH+]cn1C	85170440	572695402	/nfs/dbraw/zinc/69/54/02/572695402.db2.gz	DSLIWQZGEIJJJQ-MRVPVSSYSA-N	1	2	194.238	0.221	10	30		ACEELO
Cn1c[nH+]cc1[C@H](C#N)NCC1CC1	85170370	572695812	/nfs/dbraw/zinc/69/58/12/572695812.db2.gz	ZTVYUFDQJSHPGX-VIFPVBQESA-N	1	2	190.250	0.984	10	30		ACEELO
C=CC[NH2+][C@@H](C(=O)[O-])c1c[nH+]cn1C	85170638	572696090	/nfs/dbraw/zinc/69/60/90/572696090.db2.gz	JWUSCPAGRSOKBR-MRVPVSSYSA-N	1	2	195.222	0.321	10	30		ACEELO
N#C[C@@H]([NH3+])CCSCCCO	85164191	572696119	/nfs/dbraw/zinc/69/61/19/572696119.db2.gz	JGTZOXMJXCPCGL-ZETCQYMHSA-N	1	2	174.269	0.343	10	30		ACEELO
N#C[C@H]([NH3+])CCSCCCO	85164192	572696571	/nfs/dbraw/zinc/69/65/71/572696571.db2.gz	JGTZOXMJXCPCGL-SSDOTTSWSA-N	1	2	174.269	0.343	10	30		ACEELO
CC#CC[N@@H+]1CC[S@](=O)C(C)(C)C1	307677621	572696884	/nfs/dbraw/zinc/69/68/84/572696884.db2.gz	JDOVQSYYQYGGRJ-ZDUSSCGKSA-N	1	2	199.319	0.853	10	30		ACEELO
CC#CC[N@H+]1CC[S@](=O)C(C)(C)C1	307677621	572696888	/nfs/dbraw/zinc/69/68/88/572696888.db2.gz	JDOVQSYYQYGGRJ-ZDUSSCGKSA-N	1	2	199.319	0.853	10	30		ACEELO
COCCN[C@@H](C#N)c1c[nH+]cn1C	85170443	572697125	/nfs/dbraw/zinc/69/71/25/572697125.db2.gz	DSLIWQZGEIJJJQ-QMMMGPOBSA-N	1	2	194.238	0.221	10	30		ACEELO
C=CCN[C@H](C#N)c1c[nH+]cn1C	85170428	572697315	/nfs/dbraw/zinc/69/73/15/572697315.db2.gz	PHCISYUSQLRBCY-MRVPVSSYSA-N	1	2	176.223	0.760	10	30		ACEELO
C[C@@H]1OCC[C@@H]1SC[C@@H]([NH3+])C#N	235310278	572697551	/nfs/dbraw/zinc/69/75/51/572697551.db2.gz	UMENHIZEEBVZDS-FXQIFTODSA-N	1	2	186.280	0.748	10	30		ACEELO
C=C1CC[NH+]([C@H](C[NH3+])C(=O)[O-])CC1	306531489	572697568	/nfs/dbraw/zinc/69/75/68/572697568.db2.gz	AQYBWLFEPDZTDP-MRVPVSSYSA-N	1	2	184.239	0.050	10	30		ACEELO
C=CCN[C@@H](C#N)c1c[nH+]cn1C	85170431	572698120	/nfs/dbraw/zinc/69/81/20/572698120.db2.gz	PHCISYUSQLRBCY-QMMMGPOBSA-N	1	2	176.223	0.760	10	30		ACEELO
N/C(CCCSCCCO)=[NH+]/O	85163102	572698384	/nfs/dbraw/zinc/69/83/84/572698384.db2.gz	HLXASKIUTOERFD-UHFFFAOYSA-N	1	2	192.284	0.629	10	30		ACEELO
C[C@@]([NH3+])(C#N)CSCCCO	85164200	572698843	/nfs/dbraw/zinc/69/88/43/572698843.db2.gz	LWZRQVFDUVKVBS-SSDOTTSWSA-N	1	2	174.269	0.343	10	30		ACEELO
CCCN[C@@H](C#N)c1c[nH+]cn1C	85170262	572698483	/nfs/dbraw/zinc/69/84/83/572698483.db2.gz	SRASGITYNTYXFV-QMMMGPOBSA-N	1	2	178.239	0.984	10	30		ACEELO
C=C[C@@H](C)[NH2+]N1CCOCC1	235207351	572698551	/nfs/dbraw/zinc/69/85/51/572698551.db2.gz	GKXXQNCFMLYWNY-MRVPVSSYSA-N	1	2	156.229	0.398	10	30		ACEELO
C=CC[NH2+][C@H](C(=O)[O-])c1c[nH+]cn1C	85170635	572698628	/nfs/dbraw/zinc/69/86/28/572698628.db2.gz	JWUSCPAGRSOKBR-QMMMGPOBSA-N	1	2	195.222	0.321	10	30		ACEELO
Cn1c[nH+]cc1[C@@H](C#N)NCC1CC1	85170368	572698658	/nfs/dbraw/zinc/69/86/58/572698658.db2.gz	ZTVYUFDQJSHPGX-SECBINFHSA-N	1	2	190.250	0.984	10	30		ACEELO
Cn1cncc1C[NH2+]CCC#N	85167977	572698697	/nfs/dbraw/zinc/69/86/97/572698697.db2.gz	HBCTWFLCZZIBOU-UHFFFAOYSA-N	1	2	164.212	0.423	10	30		ACEELO
Cn1c[nH+]cc1CNCCC#N	85167977	572698698	/nfs/dbraw/zinc/69/86/98/572698698.db2.gz	HBCTWFLCZZIBOU-UHFFFAOYSA-N	1	2	164.212	0.423	10	30		ACEELO
CCCN[C@H](C#N)c1c[nH+]cn1C	85170264	572698734	/nfs/dbraw/zinc/69/87/34/572698734.db2.gz	SRASGITYNTYXFV-MRVPVSSYSA-N	1	2	178.239	0.984	10	30		ACEELO
C[C@]([NH3+])(C#N)CSCCCO	85164199	572698756	/nfs/dbraw/zinc/69/87/56/572698756.db2.gz	LWZRQVFDUVKVBS-ZETCQYMHSA-N	1	2	174.269	0.343	10	30		ACEELO
CCn1cncc1C[NH2+]CCC#N	85183061	572701529	/nfs/dbraw/zinc/70/15/29/572701529.db2.gz	RDWNVIGFNXGSAB-UHFFFAOYSA-N	1	2	178.239	0.906	10	30		ACEELO
CCn1c[nH+]cc1CNCCC#N	85183061	572701536	/nfs/dbraw/zinc/70/15/36/572701536.db2.gz	RDWNVIGFNXGSAB-UHFFFAOYSA-N	1	2	178.239	0.906	10	30		ACEELO
C=CCNc1cc(OC)[nH+]c(N)n1	234801123	572702572	/nfs/dbraw/zinc/70/25/72/572702572.db2.gz	YNWREXQKDBPUTR-UHFFFAOYSA-N	1	2	180.211	0.665	10	30		ACEELO
C=CCNc1cc(OC)nc(N)[nH+]1	234801123	572702576	/nfs/dbraw/zinc/70/25/76/572702576.db2.gz	YNWREXQKDBPUTR-UHFFFAOYSA-N	1	2	180.211	0.665	10	30		ACEELO
C[C@@H](CC#N)[N@H+](C)[C@@H]1CCN(C)C1=O	70583531	572704969	/nfs/dbraw/zinc/70/49/69/572704969.db2.gz	QMGPPGILVHZLDW-DTWKUNHWSA-N	1	2	195.266	0.451	10	30		ACEELO
C[C@@H](CC#N)[N@@H+](C)[C@@H]1CCN(C)C1=O	70583531	572704974	/nfs/dbraw/zinc/70/49/74/572704974.db2.gz	QMGPPGILVHZLDW-DTWKUNHWSA-N	1	2	195.266	0.451	10	30		ACEELO
C[C@H](CC#N)[N@H+](C)[C@@H]1CCN(C)C1=O	70583532	572705157	/nfs/dbraw/zinc/70/51/57/572705157.db2.gz	QMGPPGILVHZLDW-RKDXNWHRSA-N	1	2	195.266	0.451	10	30		ACEELO
C[C@H](CC#N)[N@@H+](C)[C@@H]1CCN(C)C1=O	70583532	572705163	/nfs/dbraw/zinc/70/51/63/572705163.db2.gz	QMGPPGILVHZLDW-RKDXNWHRSA-N	1	2	195.266	0.451	10	30		ACEELO
C#C[C@@H](C)[NH2+][C@H](C)c1ncn(C)n1	306645724	572708768	/nfs/dbraw/zinc/70/87/68/572708768.db2.gz	FVPLUBJQZYMBLA-HTQZYQBOSA-N	1	2	178.239	0.487	10	30		ACEELO
C#CC(=O)N(C)Cc1[nH+]ccn1C	306687854	572707315	/nfs/dbraw/zinc/70/73/15/572707315.db2.gz	IIZXJQPUQZOIAT-UHFFFAOYSA-N	1	2	177.207	0.012	10	30		ACEELO
C#C[C@@H](C)[NH2+][C@@H](C)c1ncn(C)n1	306645732	572707556	/nfs/dbraw/zinc/70/75/56/572707556.db2.gz	FVPLUBJQZYMBLA-SFYZADRCSA-N	1	2	178.239	0.487	10	30		ACEELO
C#C[C@H](C)[NH2+][C@H](C)c1ncn(C)n1	306645729	572708811	/nfs/dbraw/zinc/70/88/11/572708811.db2.gz	FVPLUBJQZYMBLA-JGVFFNPUSA-N	1	2	178.239	0.487	10	30		ACEELO
Cc1ccn(C[C@]([NH3+])(C#N)C2CC2)n1	70629863	572715353	/nfs/dbraw/zinc/71/53/53/572715353.db2.gz	NGZZNYLVKYHGPW-SNVBAGLBSA-N	1	2	190.250	0.823	10	30		ACEELO
CC(C)[N@H+](CCF)C/C(N)=N/O	87775683	572709955	/nfs/dbraw/zinc/70/99/55/572709955.db2.gz	TWXLMUNOFJUBAE-UHFFFAOYSA-N	1	2	177.223	0.413	10	30		ACEELO
CC(C)[N@@H+](CCF)C/C(N)=N/O	87775683	572709960	/nfs/dbraw/zinc/70/99/60/572709960.db2.gz	TWXLMUNOFJUBAE-UHFFFAOYSA-N	1	2	177.223	0.413	10	30		ACEELO
CC(=NO)C(C[N+](C)(C)C)=NO	254313177	572710271	/nfs/dbraw/zinc/71/02/71/572710271.db2.gz	NYTOAEQMUKGCRG-UHFFFAOYSA-O	1	2	174.224	0.373	10	30		ACEELO
COC[C@H](C)[C@@H](C)[NH2+]CC#N	307876250	572710751	/nfs/dbraw/zinc/71/07/51/572710751.db2.gz	NWYYVOXOKDQBBW-JGVFFNPUSA-N	1	2	156.229	0.771	10	30		ACEELO
CC[N@H+](CCF)C/C(N)=N/O	87775659	572711148	/nfs/dbraw/zinc/71/11/48/572711148.db2.gz	PICDFDHZIHZFNH-UHFFFAOYSA-N	1	2	163.196	0.024	10	30		ACEELO
CC[N@@H+](CCF)C/C(N)=N/O	87775659	572711152	/nfs/dbraw/zinc/71/11/52/572711152.db2.gz	PICDFDHZIHZFNH-UHFFFAOYSA-N	1	2	163.196	0.024	10	30		ACEELO
COC[C@@H](C)[C@@H](C)[NH2+]CC#N	307876248	572712237	/nfs/dbraw/zinc/71/22/37/572712237.db2.gz	NWYYVOXOKDQBBW-HTQZYQBOSA-N	1	2	156.229	0.771	10	30		ACEELO
CC[C@@H](C#N)N1CC[NH+](CCF)CC1	87775460	572712430	/nfs/dbraw/zinc/71/24/30/572712430.db2.gz	WJTNBWQMYLXTDT-JTQLQIEISA-N	1	2	199.273	0.876	10	30		ACEELO
CC[C@H](C#N)N1CC[NH+](CCF)CC1	87775461	572712809	/nfs/dbraw/zinc/71/28/09/572712809.db2.gz	WJTNBWQMYLXTDT-SNVBAGLBSA-N	1	2	199.273	0.876	10	30		ACEELO
CCC[N@H+](CCF)C/C(N)=N/O	87775660	572712932	/nfs/dbraw/zinc/71/29/32/572712932.db2.gz	GBYNMUJYGYZDTP-UHFFFAOYSA-N	1	2	177.223	0.414	10	30		ACEELO
CCC[N@@H+](CCF)C/C(N)=N/O	87775660	572712936	/nfs/dbraw/zinc/71/29/36/572712936.db2.gz	GBYNMUJYGYZDTP-UHFFFAOYSA-N	1	2	177.223	0.414	10	30		ACEELO
COC[C@H](C)[C@H](C)[NH2+]CC#N	307876252	572713178	/nfs/dbraw/zinc/71/31/78/572713178.db2.gz	NWYYVOXOKDQBBW-YUMQZZPRSA-N	1	2	156.229	0.771	10	30		ACEELO
C[C@H](C#N)N(C)Cc1c[nH+]cn1C	308097358	572713580	/nfs/dbraw/zinc/71/35/80/572713580.db2.gz	OHEIZXRHUFOQBF-MRVPVSSYSA-N	1	2	178.239	0.764	10	30		ACEELO
COC[C@@H](C)[C@H](C)[NH2+]CC#N	307876251	572713783	/nfs/dbraw/zinc/71/37/83/572713783.db2.gz	NWYYVOXOKDQBBW-SFYZADRCSA-N	1	2	156.229	0.771	10	30		ACEELO
C[C@@H](C#N)N(C)Cc1c[nH+]cn1C	308097360	572714115	/nfs/dbraw/zinc/71/41/15/572714115.db2.gz	OHEIZXRHUFOQBF-QMMMGPOBSA-N	1	2	178.239	0.764	10	30		ACEELO
Cc1ccn(C[C@@]([NH3+])(C#N)C2CC2)n1	70629862	572714934	/nfs/dbraw/zinc/71/49/34/572714934.db2.gz	NGZZNYLVKYHGPW-JTQLQIEISA-N	1	2	190.250	0.823	10	30		ACEELO
Cc1ccn(CC[C@H]([NH3+])C#N)n1	70629846	572715731	/nfs/dbraw/zinc/71/57/31/572715731.db2.gz	AGDUJGHWANOFCS-QMMMGPOBSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccn(CC[C@@H]([NH3+])C#N)n1	70629847	572716055	/nfs/dbraw/zinc/71/60/55/572716055.db2.gz	AGDUJGHWANOFCS-MRVPVSSYSA-N	1	2	164.212	0.433	10	30		ACEELO
C[C@@H](CCNCC#N)C[NH2+]CC#N	238439306	572719171	/nfs/dbraw/zinc/71/91/71/572719171.db2.gz	AVZJDUGYNYZPTC-VIFPVBQESA-N	1	2	180.255	0.239	10	30		ACEELO
CNC(=O)CC[N@@H+]1CCC[C@H]1C#N	70662301	572720388	/nfs/dbraw/zinc/72/03/88/572720388.db2.gz	POPOUKGJDWIUHC-QMMMGPOBSA-N	1	2	181.239	0.110	10	30		ACEELO
CNC(=O)CC[N@H+]1CCC[C@H]1C#N	70662301	572720392	/nfs/dbraw/zinc/72/03/92/572720392.db2.gz	POPOUKGJDWIUHC-QMMMGPOBSA-N	1	2	181.239	0.110	10	30		ACEELO
CNC(=O)CC[N@@H+]1CCC[C@@H]1C#N	70662300	572721542	/nfs/dbraw/zinc/72/15/42/572721542.db2.gz	POPOUKGJDWIUHC-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
CNC(=O)CC[N@H+]1CCC[C@@H]1C#N	70662300	572721544	/nfs/dbraw/zinc/72/15/44/572721544.db2.gz	POPOUKGJDWIUHC-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
CC(=O)C/C(C)=[NH+]\[C@H](C)CO	307884794	572721726	/nfs/dbraw/zinc/72/17/26/572721726.db2.gz	WADVIMAMTZDVBK-WRDFDADTSA-N	1	2	157.213	0.807	10	30		ACEELO
CC(=O)C/C(C)=[NH+]\[C@@H](C)CO	307884793	572721811	/nfs/dbraw/zinc/72/18/11/572721811.db2.gz	WADVIMAMTZDVBK-AXDULGOBSA-N	1	2	157.213	0.807	10	30		ACEELO
C#CCC[N@@H+]1CCC[C@@H]1C#N	70662286	572722007	/nfs/dbraw/zinc/72/20/07/572722007.db2.gz	LVPFMZASMMQAOU-SECBINFHSA-N	1	2	148.209	0.998	10	30		ACEELO
C#CCC[N@H+]1CCC[C@@H]1C#N	70662286	572722012	/nfs/dbraw/zinc/72/20/12/572722012.db2.gz	LVPFMZASMMQAOU-SECBINFHSA-N	1	2	148.209	0.998	10	30		ACEELO
N#C[C@@H]1CCC[N@H+]1CCCO	70662309	572723157	/nfs/dbraw/zinc/72/31/57/572723157.db2.gz	NVJQPSXCCLZARP-QMMMGPOBSA-N	1	2	154.213	0.357	10	30		ACEELO
N#C[C@@H]1CCC[N@@H+]1CCCO	70662309	572723161	/nfs/dbraw/zinc/72/31/61/572723161.db2.gz	NVJQPSXCCLZARP-QMMMGPOBSA-N	1	2	154.213	0.357	10	30		ACEELO
C[C@@H](C[N@@H+]1CCCC[C@@H]1C#N)C(N)=O	70662745	572723765	/nfs/dbraw/zinc/72/37/65/572723765.db2.gz	IFJHROSSUQPHGX-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@@H](C[N@H+]1CCCC[C@@H]1C#N)C(N)=O	70662745	572723769	/nfs/dbraw/zinc/72/37/69/572723769.db2.gz	IFJHROSSUQPHGX-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@@H](O)C[N@@H+]1CCC[C@@H]1C#N	70662494	572723817	/nfs/dbraw/zinc/72/38/17/572723817.db2.gz	PMRQJPIHHHCMPJ-HTQZYQBOSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@@H](O)C[N@H+]1CCC[C@@H]1C#N	70662494	572723819	/nfs/dbraw/zinc/72/38/19/572723819.db2.gz	PMRQJPIHHHCMPJ-HTQZYQBOSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@H](C[N@@H+]1CCCC[C@@H]1C#N)C(N)=O	70662746	572723883	/nfs/dbraw/zinc/72/38/83/572723883.db2.gz	IFJHROSSUQPHGX-RKDXNWHRSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@H](C[N@H+]1CCCC[C@@H]1C#N)C(N)=O	70662746	572723887	/nfs/dbraw/zinc/72/38/87/572723887.db2.gz	IFJHROSSUQPHGX-RKDXNWHRSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@H](C[N@@H+]1CCC[C@@H]1C#N)C(N)=O	70662482	572723900	/nfs/dbraw/zinc/72/39/00/572723900.db2.gz	KUGUSHBTPCUFHP-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](C[N@H+]1CCC[C@@H]1C#N)C(N)=O	70662482	572723903	/nfs/dbraw/zinc/72/39/03/572723903.db2.gz	KUGUSHBTPCUFHP-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C[N@@H+]1CCC[C@@H]1C#N)C(N)=O	70662481	572723947	/nfs/dbraw/zinc/72/39/47/572723947.db2.gz	KUGUSHBTPCUFHP-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C[N@H+]1CCC[C@@H]1C#N)C(N)=O	70662481	572723949	/nfs/dbraw/zinc/72/39/49/572723949.db2.gz	KUGUSHBTPCUFHP-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
N#C[C@@H]1CCCC[N@H+]1CCCO	70662641	572723958	/nfs/dbraw/zinc/72/39/58/572723958.db2.gz	QXNBPLSQBQAICO-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
N#C[C@@H]1CCCC[N@@H+]1CCCO	70662641	572723963	/nfs/dbraw/zinc/72/39/63/572723963.db2.gz	QXNBPLSQBQAICO-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
C[C@H](O)C[N@@H+]1CCC[C@@H]1C#N	70662493	572723973	/nfs/dbraw/zinc/72/39/73/572723973.db2.gz	PMRQJPIHHHCMPJ-JGVFFNPUSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@H](O)C[N@H+]1CCC[C@@H]1C#N	70662493	572723979	/nfs/dbraw/zinc/72/39/79/572723979.db2.gz	PMRQJPIHHHCMPJ-JGVFFNPUSA-N	1	2	154.213	0.355	10	30		ACEELO
N#C[C@H]1CCCC[N@H+]1CCCO	70662642	572724129	/nfs/dbraw/zinc/72/41/29/572724129.db2.gz	QXNBPLSQBQAICO-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
N#C[C@H]1CCCC[N@@H+]1CCCO	70662642	572724131	/nfs/dbraw/zinc/72/41/31/572724131.db2.gz	QXNBPLSQBQAICO-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
CN(C)C=[NH+]c1occc1C(N)=O	254342377	572724895	/nfs/dbraw/zinc/72/48/95/572724895.db2.gz	ILWCTEIVEMGNQF-UHFFFAOYSA-N	1	2	181.195	0.600	10	30		ACEELO
CC#CC[N@@H+]1CCOC[C@]1(C)CO	306662505	572726982	/nfs/dbraw/zinc/72/69/82/572726982.db2.gz	PSZUVFPNRYTUBQ-JTQLQIEISA-N	1	2	183.251	0.093	10	30		ACEELO
CC#CC[N@H+]1CCOC[C@]1(C)CO	306662505	572726983	/nfs/dbraw/zinc/72/69/83/572726983.db2.gz	PSZUVFPNRYTUBQ-JTQLQIEISA-N	1	2	183.251	0.093	10	30		ACEELO
C=CCCOc1cc(N)[nH+]c(N)n1	87840541	572727464	/nfs/dbraw/zinc/72/74/64/572727464.db2.gz	XLTDTSZAFQQWKE-UHFFFAOYSA-N	1	2	180.211	0.596	10	30		ACEELO
CC1(C)CC(=NO)C(=O)C(C)(C)[NH2+]1	254349692	572728488	/nfs/dbraw/zinc/72/84/88/572728488.db2.gz	GTUIUAIIFKBWBO-UHFFFAOYSA-N	1	2	184.239	0.936	10	30		ACEELO
C=CC[NH2+][C@@H](C)c1ncon1	307628455	572728810	/nfs/dbraw/zinc/72/88/10/572728810.db2.gz	KFABLWHHWOWNKQ-LURJTMIESA-N	1	2	153.185	0.906	10	30		ACEELO
Cc1nc[nH]c1C[NH2+]C[C@H](C)C#N	54797605	572729256	/nfs/dbraw/zinc/72/92/56/572729256.db2.gz	BLLWVANRTIQFCZ-SSDOTTSWSA-N	1	2	178.239	0.967	10	30		ACEELO
Cc1n[nH]cc1C(NC(C)(C)C)=[NH+]N	70706146	572729710	/nfs/dbraw/zinc/72/97/10/572729710.db2.gz	AWIDWURYNNCOKS-UHFFFAOYSA-N	1	2	195.270	0.727	10	30		ACEELO
C=CC[NH2+][C@H](C)c1ncon1	307628456	572730305	/nfs/dbraw/zinc/73/03/05/572730305.db2.gz	KFABLWHHWOWNKQ-ZCFIWIBFSA-N	1	2	153.185	0.906	10	30		ACEELO
CCN(CC)C(=O)C[NH2+]CCC#N	156868090	572730797	/nfs/dbraw/zinc/73/07/97/572730797.db2.gz	AHEGLVFYCPYFCL-UHFFFAOYSA-N	1	2	183.255	0.358	10	30		ACEELO
CCC[N@H+](CC#N)[C@@H](C)CO	307886879	572730813	/nfs/dbraw/zinc/73/08/13/572730813.db2.gz	YFMUZKABNQHKSF-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
CCC[N@@H+](CC#N)[C@@H](C)CO	307886879	572730817	/nfs/dbraw/zinc/73/08/17/572730817.db2.gz	YFMUZKABNQHKSF-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
C#C[C@H](C)N1CCCC[NH2+]1	306654150	572731539	/nfs/dbraw/zinc/73/15/39/572731539.db2.gz	JLSDOCDQKWGQAV-QMMMGPOBSA-N	1	2	138.214	0.609	10	30		ACEELO
CCC[N@H+](CC#N)[C@H](C)CO	307886877	572731600	/nfs/dbraw/zinc/73/16/00/572731600.db2.gz	YFMUZKABNQHKSF-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
CCC[N@@H+](CC#N)[C@H](C)CO	307886877	572731601	/nfs/dbraw/zinc/73/16/01/572731601.db2.gz	YFMUZKABNQHKSF-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
COC(C[N@H+](C)C[C@@H](C)C#N)OC	85351306	572733088	/nfs/dbraw/zinc/73/30/88/572733088.db2.gz	GOYFWQXVZMEGRN-QMMMGPOBSA-N	1	2	186.255	0.697	10	30		ACEELO
COC(C[N@@H+](C)C[C@@H](C)C#N)OC	85351306	572733091	/nfs/dbraw/zinc/73/30/91/572733091.db2.gz	GOYFWQXVZMEGRN-QMMMGPOBSA-N	1	2	186.255	0.697	10	30		ACEELO
COC(C[N@H+](CCC#N)C1CC1)OC	85351318	572732780	/nfs/dbraw/zinc/73/27/80/572732780.db2.gz	JIETXBSQJOMOIM-UHFFFAOYSA-N	1	2	198.266	0.983	10	30		ACEELO
COC(C[N@@H+](CCC#N)C1CC1)OC	85351318	572732784	/nfs/dbraw/zinc/73/27/84/572732784.db2.gz	JIETXBSQJOMOIM-UHFFFAOYSA-N	1	2	198.266	0.983	10	30		ACEELO
C#CCN(C)c1cc(OC)[nH+]c(N)n1	234814156	572733649	/nfs/dbraw/zinc/73/36/49/572733649.db2.gz	LVWDLTYGFUHKPD-UHFFFAOYSA-N	1	2	192.222	0.137	10	30		ACEELO
C#CCN(C)c1cc(OC)nc(N)[nH+]1	234814156	572733654	/nfs/dbraw/zinc/73/36/54/572733654.db2.gz	LVWDLTYGFUHKPD-UHFFFAOYSA-N	1	2	192.222	0.137	10	30		ACEELO
C=C([C@H]([NH3+])c1cnn[nH]1)C(F)(F)F	306688875	572735019	/nfs/dbraw/zinc/73/50/19/572735019.db2.gz	KARYFMNFUCOLIL-YFKPBYRVSA-N	1	2	192.144	0.923	10	30		ACEELO
COC(C[C@@H](C#N)[NH2+]CC1CC1)OC	85418663	572736838	/nfs/dbraw/zinc/73/68/38/572736838.db2.gz	YFXNBCJOUMMTOQ-VIFPVBQESA-N	1	2	198.266	0.887	10	30		ACEELO
CCC[NH2+][C@H](C#N)CC(OC)OC	85418625	572736875	/nfs/dbraw/zinc/73/68/75/572736875.db2.gz	APCTYNLXNFPVFD-QMMMGPOBSA-N	1	2	186.255	0.887	10	30		ACEELO
C=C[C@H](C)NC(=O)C(F)(F)C[NH3+]	308108489	572737304	/nfs/dbraw/zinc/73/73/04/572737304.db2.gz	IXCFFCAJZJZPIN-YFKPBYRVSA-N	1	2	178.182	0.271	10	30		ACEELO
C=C[C@@H](C)NC(=O)C(F)(F)C[NH3+]	308108487	572737501	/nfs/dbraw/zinc/73/75/01/572737501.db2.gz	IXCFFCAJZJZPIN-RXMQYKEDSA-N	1	2	178.182	0.271	10	30		ACEELO
C=C[C@@]([NH3+])(Cc1c[nH]c(C)[nH+]1)C(=O)[O-]	238474701	572737686	/nfs/dbraw/zinc/73/76/86/572737686.db2.gz	XKQVKHXARGMTNQ-SECBINFHSA-N	1	2	195.222	0.229	10	30		ACEELO
C=CCN(C)C(=O)C(F)(F)C[NH3+]	308108510	572737972	/nfs/dbraw/zinc/73/79/72/572737972.db2.gz	IXXIVVQZUVEWSF-UHFFFAOYSA-N	1	2	178.182	0.225	10	30		ACEELO
CC#CC[N@@H+]1CCOC[C@@]1(C)CO	306662506	572739255	/nfs/dbraw/zinc/73/92/55/572739255.db2.gz	PSZUVFPNRYTUBQ-SNVBAGLBSA-N	1	2	183.251	0.093	10	30		ACEELO
CC#CC[N@H+]1CCOC[C@@]1(C)CO	306662506	572739258	/nfs/dbraw/zinc/73/92/58/572739258.db2.gz	PSZUVFPNRYTUBQ-SNVBAGLBSA-N	1	2	183.251	0.093	10	30		ACEELO
C=CCCN1CCC[NH2+]1	306645889	572739478	/nfs/dbraw/zinc/73/94/78/572739478.db2.gz	FYUSTYDEUMSXRE-UHFFFAOYSA-N	1	2	126.203	0.773	10	30		ACEELO
CCC[NH2+][C@@H](C#N)CC(OC)OC	85418626	572739735	/nfs/dbraw/zinc/73/97/35/572739735.db2.gz	APCTYNLXNFPVFD-MRVPVSSYSA-N	1	2	186.255	0.887	10	30		ACEELO
COC(C[C@H](C#N)[NH2+]CC1CC1)OC	85418664	572739741	/nfs/dbraw/zinc/73/97/41/572739741.db2.gz	YFXNBCJOUMMTOQ-SECBINFHSA-N	1	2	198.266	0.887	10	30		ACEELO
CN(C)N=Cc1c[nH+]cn1C	254483640	572740002	/nfs/dbraw/zinc/74/00/02/572740002.db2.gz	KSXVDHAFALESKQ-UHFFFAOYSA-N	1	2	152.201	0.316	10	30		ACEELO
N#CCC[NH2+]Cc1cccnn1	236192154	572740803	/nfs/dbraw/zinc/74/08/03/572740803.db2.gz	CXLCAHSNJACVDN-UHFFFAOYSA-N	1	2	162.196	0.480	10	30		ACEELO
N[NH+]=C(N)NN=Cc1ccccc1	254510923	572740961	/nfs/dbraw/zinc/74/09/61/572740961.db2.gz	NKDOZKTWVBHOHV-UHFFFAOYSA-N	1	2	177.211	0.008	10	30		ACEELO
C[C@H](OC[C@H]([NH3+])C#N)C(F)(F)F	85422452	572742984	/nfs/dbraw/zinc/74/29/84/572742984.db2.gz	VNECZKDVSGJOTF-CRCLSJGQSA-N	1	2	182.145	0.805	10	30		ACEELO
C=CCOC(=O)NCc1[nH]cc[nH+]1	70819844	572743260	/nfs/dbraw/zinc/74/32/60/572743260.db2.gz	IPYBNCNEWJGDME-UHFFFAOYSA-N	1	2	181.195	0.822	10	30		ACEELO
C=C[C@]([NH3+])(Cc1c[nH]c(C)[nH+]1)C(=O)[O-]	238474611	572743289	/nfs/dbraw/zinc/74/32/89/572743289.db2.gz	XKQVKHXARGMTNQ-VIFPVBQESA-N	1	2	195.222	0.229	10	30		ACEELO
C[C@@H](OC[C@@H]([NH3+])C#N)C(F)(F)F	85422455	572743649	/nfs/dbraw/zinc/74/36/49/572743649.db2.gz	VNECZKDVSGJOTF-UHNVWZDZSA-N	1	2	182.145	0.805	10	30		ACEELO
C[C@H](OC[C@@H]([NH3+])C#N)C(F)(F)F	85422454	572743824	/nfs/dbraw/zinc/74/38/24/572743824.db2.gz	VNECZKDVSGJOTF-WHFBIAKZSA-N	1	2	182.145	0.805	10	30		ACEELO
C[C@@H](OC[C@H]([NH3+])C#N)C(F)(F)F	85422453	572745841	/nfs/dbraw/zinc/74/58/41/572745841.db2.gz	VNECZKDVSGJOTF-RFZPGFLSSA-N	1	2	182.145	0.805	10	30		ACEELO
C/C(=N\O)C(=O)[C@@H](C)C[NH+](C)C	307901678	572746604	/nfs/dbraw/zinc/74/66/04/572746604.db2.gz	HCUZEKXHJKXVRY-OQHQPDIQSA-N	1	2	172.228	0.603	10	30		ACEELO
C[C@@H](C#N)NCc1[nH+]ccn1C	70853154	572747995	/nfs/dbraw/zinc/74/79/95/572747995.db2.gz	UPBAFZTZLQZBON-ZETCQYMHSA-N	1	2	164.212	0.422	10	30		ACEELO
C/C(=N\O)C(=O)[C@H](C)C[NH+](C)C	307901677	572748124	/nfs/dbraw/zinc/74/81/24/572748124.db2.gz	HCUZEKXHJKXVRY-LPWOPMKCSA-N	1	2	172.228	0.603	10	30		ACEELO
Nc1cccc(CC=NO)[nH+]1	254667700	572748359	/nfs/dbraw/zinc/74/83/59/572748359.db2.gz	HWGIAWUEOPPQSC-UHFFFAOYSA-N	1	2	151.169	0.666	10	30		ACEELO
C[N@H+](CCC1CCC1)C[C@H](N)C#N	688702321	572748971	/nfs/dbraw/zinc/74/89/71/572748971.db2.gz	XMVSKSDLESHRBK-SNVBAGLBSA-N	1	2	181.283	0.959	10	30		ACEELO
C[N@@H+](CCC1CCC1)C[C@H](N)C#N	688702321	572748975	/nfs/dbraw/zinc/74/89/75/572748975.db2.gz	XMVSKSDLESHRBK-SNVBAGLBSA-N	1	2	181.283	0.959	10	30		ACEELO
C[C@H](C#N)NCc1[nH+]ccn1C	70853158	572749390	/nfs/dbraw/zinc/74/93/90/572749390.db2.gz	UPBAFZTZLQZBON-SSDOTTSWSA-N	1	2	164.212	0.422	10	30		ACEELO
C[N@H+](CCC1CCC1)C[C@@H](N)C#N	688702310	572749927	/nfs/dbraw/zinc/74/99/27/572749927.db2.gz	XMVSKSDLESHRBK-JTQLQIEISA-N	1	2	181.283	0.959	10	30		ACEELO
C[N@@H+](CCC1CCC1)C[C@@H](N)C#N	688702310	572749931	/nfs/dbraw/zinc/74/99/31/572749931.db2.gz	XMVSKSDLESHRBK-JTQLQIEISA-N	1	2	181.283	0.959	10	30		ACEELO
C#CCNc1nc(N)[nH+]c(C2CC2)n1	306769353	572751547	/nfs/dbraw/zinc/75/15/47/572751547.db2.gz	AFIQJLWXXHAGSN-UHFFFAOYSA-N	1	2	189.222	0.376	10	30		ACEELO
C#CCNc1nc(N)nc(C2CC2)[nH+]1	306769353	572751552	/nfs/dbraw/zinc/75/15/52/572751552.db2.gz	AFIQJLWXXHAGSN-UHFFFAOYSA-N	1	2	189.222	0.376	10	30		ACEELO
C=C[C@@H](C)[N@@H+]1CCN(C)C(=O)C1	306768982	572752311	/nfs/dbraw/zinc/75/23/11/572752311.db2.gz	ZTZVAVBDGLTZFL-MRVPVSSYSA-N	1	2	168.240	0.335	10	30		ACEELO
C=C[C@@H](C)[N@H+]1CCN(C)C(=O)C1	306768982	572752315	/nfs/dbraw/zinc/75/23/15/572752315.db2.gz	ZTZVAVBDGLTZFL-MRVPVSSYSA-N	1	2	168.240	0.335	10	30		ACEELO
C[N@H+](CCC(F)(F)F)C/C(N)=N/O	70913753	572753695	/nfs/dbraw/zinc/75/36/95/572753695.db2.gz	SABKHOUYNVODTG-UHFFFAOYSA-N	1	2	199.176	0.617	10	30		ACEELO
C[N@@H+](CCC(F)(F)F)C/C(N)=N/O	70913753	572753698	/nfs/dbraw/zinc/75/36/98/572753698.db2.gz	SABKHOUYNVODTG-UHFFFAOYSA-N	1	2	199.176	0.617	10	30		ACEELO
C=C[C@@H](C)N1CCC[NH2+]1	306797385	572754522	/nfs/dbraw/zinc/75/45/22/572754522.db2.gz	KNQVJPIVEGBBFS-SSDOTTSWSA-N	1	2	126.203	0.771	10	30		ACEELO
CCCCN1CC[NH2+][C@@H]1C=NO	307909639	572754777	/nfs/dbraw/zinc/75/47/77/572754777.db2.gz	DJTWVNBGLNLRMA-QMMMGPOBSA-N	1	2	171.244	0.478	10	30		ACEELO
CCCCN1CC[NH2+][C@H]1C=NO	307909638	572755187	/nfs/dbraw/zinc/75/51/87/572755187.db2.gz	DJTWVNBGLNLRMA-MRVPVSSYSA-N	1	2	171.244	0.478	10	30		ACEELO
C#CC[C@@H](O)Cn1cc[nH+]c1	306753620	572756767	/nfs/dbraw/zinc/75/67/67/572756767.db2.gz	PCEADBNPFLSKMJ-MRVPVSSYSA-N	1	2	150.181	0.267	10	30		ACEELO
Cc1[nH+]cc(C#CCO)n1C	306755367	572757673	/nfs/dbraw/zinc/75/76/73/572757673.db2.gz	ORSZWRURUGJCCT-UHFFFAOYSA-N	1	2	150.181	0.072	10	30		ACEELO
N#Cc1c(O)ccc2c1[C@H]([NH3+])CC2=O	713745077	572758661	/nfs/dbraw/zinc/75/86/61/572758661.db2.gz	SBWAENADVXFNGF-SSDOTTSWSA-N	1	2	188.186	0.850	10	30		ACEELO
N#Cc1c(O)ccc2c1[C@@H]([NH3+])CC2=O	713745081	572758958	/nfs/dbraw/zinc/75/89/58/572758958.db2.gz	SBWAENADVXFNGF-ZETCQYMHSA-N	1	2	188.186	0.850	10	30		ACEELO
C=CC[NH+]1CC(n2cccn2)C1	306726697	572759086	/nfs/dbraw/zinc/75/90/86/572759086.db2.gz	ARLXARYFPYULGJ-UHFFFAOYSA-N	1	2	163.224	0.926	10	30		ACEELO
OC[C@@H](O)C/[NH+]=C\c1ccccc1	308122965	572765411	/nfs/dbraw/zinc/76/54/11/572765411.db2.gz	QDCIAWLTZVPKCO-OYUORYAFSA-N	1	2	179.219	0.459	10	30		ACEELO
CN(C)c1[nH+]cc(C=NO)n1C	308122151	572766092	/nfs/dbraw/zinc/76/60/92/572766092.db2.gz	REMFIJICEDITDW-UHFFFAOYSA-N	1	2	168.200	0.294	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@H]1CCOC1=O	307740066	572767002	/nfs/dbraw/zinc/76/70/02/572767002.db2.gz	ZZKJLJBPGUBLAK-YUMQZZPRSA-N	1	2	167.208	0.303	10	30		ACEELO
OC[C@H](O)C/[NH+]=C\c1ccccc1	308122964	572767468	/nfs/dbraw/zinc/76/74/68/572767468.db2.gz	QDCIAWLTZVPKCO-CHPNCVJKSA-N	1	2	179.219	0.459	10	30		ACEELO
C=C(C)c1nnc([C@@H]([NH3+])CO)o1	306708315	572768304	/nfs/dbraw/zinc/76/83/04/572768304.db2.gz	KSTQVICVSAKKDF-YFKPBYRVSA-N	1	2	169.184	0.095	10	30		ACEELO
C#CC[C@@H](C)[NH2+][C@@H]1CCOC1=O	307740058	572773620	/nfs/dbraw/zinc/77/36/20/572773620.db2.gz	ZZKJLJBPGUBLAK-HTQZYQBOSA-N	1	2	167.208	0.303	10	30		ACEELO
N#CCN1CC[NH+](C/C=C/Cl)CC1	70994843	572774058	/nfs/dbraw/zinc/77/40/58/572774058.db2.gz	BTCWNUPRKDDHPL-OWOJBTEDSA-N	1	2	199.685	0.880	10	30		ACEELO
NN=CC1=CC(C=O)C=C1C=[NH+]N	308127030	572774149	/nfs/dbraw/zinc/77/41/49/572774149.db2.gz	BNGGLEOYLMXKPY-UHFFFAOYSA-N	1	2	178.195	0.184	10	30		ACEELO
C#CC[C@H](O)Cn1cc[nH+]c1	306753622	572775843	/nfs/dbraw/zinc/77/58/43/572775843.db2.gz	PCEADBNPFLSKMJ-QMMMGPOBSA-N	1	2	150.181	0.267	10	30		ACEELO
COC1C[NH+](CCOCCS)C1	308118730	572778306	/nfs/dbraw/zinc/77/83/06/572778306.db2.gz	NVMHZFNGQPPNHK-UHFFFAOYSA-N	1	2	191.296	0.263	10	30		ACEELO
C=CCCC[NH2+][C@H]1CCOC1=O	308119136	572779780	/nfs/dbraw/zinc/77/97/80/572779780.db2.gz	OBAILMIEHNIVBO-QMMMGPOBSA-N	1	2	169.224	0.858	10	30		ACEELO
C=CCCC[NH2+][C@@H]1CCOC1=O	308119135	572779956	/nfs/dbraw/zinc/77/99/56/572779956.db2.gz	OBAILMIEHNIVBO-MRVPVSSYSA-N	1	2	169.224	0.858	10	30		ACEELO
CO[C@@H]1C[N@H+](C[C@H](N)C#N)CC[C@H]1C	299994176	572780187	/nfs/dbraw/zinc/78/01/87/572780187.db2.gz	YRUAQTGBMLDMHE-OPRDCNLKSA-N	1	2	197.282	0.194	10	30		ACEELO
CO[C@@H]1C[N@@H+](C[C@H](N)C#N)CC[C@H]1C	299994176	572780192	/nfs/dbraw/zinc/78/01/92/572780192.db2.gz	YRUAQTGBMLDMHE-OPRDCNLKSA-N	1	2	197.282	0.194	10	30		ACEELO
COC(=O)[C@@H]([NH3+])C#C[Si](C)(C)C	306898557	572780636	/nfs/dbraw/zinc/78/06/36/572780636.db2.gz	XNNIUVLRGKXEEZ-ZETCQYMHSA-N	1	2	185.299	0.368	10	30		ACEELO
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C#CCCN1CCC[NH2+]1	306893914	572821993	/nfs/dbraw/zinc/82/19/93/572821993.db2.gz	KIUDQYHYIMBHCE-UHFFFAOYSA-N	1	2	124.187	0.220	10	30		ACEELO
CC#CC[N@H+](C)[C@H]1C[C@@H](C)OC1=O	306856810	572822610	/nfs/dbraw/zinc/82/26/10/572822610.db2.gz	XODQERBSNYZYKP-BDAKNGLRSA-N	1	2	181.235	0.646	10	30		ACEELO
CC#CC[N@@H+](C)[C@H]1C[C@@H](C)OC1=O	306856810	572822612	/nfs/dbraw/zinc/82/26/12/572822612.db2.gz	XODQERBSNYZYKP-BDAKNGLRSA-N	1	2	181.235	0.646	10	30		ACEELO
CCc1ccc(C(N)=[NH+]N)s1	49851742	572822794	/nfs/dbraw/zinc/82/27/94/572822794.db2.gz	BEIIGQFDZLYTFP-UHFFFAOYSA-N	1	2	169.253	0.890	10	30		ACEELO
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C=C[C@@]([NH3+])(Cc1[nH]c[nH+]c1C)C(=O)[O-]	238570365	572828127	/nfs/dbraw/zinc/82/81/27/572828127.db2.gz	HUGBPCDAQNKISI-SECBINFHSA-N	1	2	195.222	0.229	10	30		ACEELO
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C[C@H](CO)C[N@H+](C)C(C)(C)C#N	307950929	572829961	/nfs/dbraw/zinc/82/99/61/572829961.db2.gz	NZRYIEUVQJMGMI-QMMMGPOBSA-N	1	2	170.256	0.849	10	30		ACEELO
C[C@H](CO)C[N@@H+](C)C(C)(C)C#N	307950929	572829966	/nfs/dbraw/zinc/82/99/66/572829966.db2.gz	NZRYIEUVQJMGMI-QMMMGPOBSA-N	1	2	170.256	0.849	10	30		ACEELO
N#CC[C@H]([NH3+])c1csc(N)n1	713763565	572831811	/nfs/dbraw/zinc/83/18/11/572831811.db2.gz	URGZJQVXSWPJOP-BYPYZUCNSA-N	1	2	168.225	0.639	10	30		ACEELO
N#CC[C@@H]([NH3+])c1csc(N)n1	713763571	572832666	/nfs/dbraw/zinc/83/26/66/572832666.db2.gz	URGZJQVXSWPJOP-SCSAIBSYSA-N	1	2	168.225	0.639	10	30		ACEELO
C#CCON=c1cc[nH+]c(N(C)C)[nH]1	306952014	572833859	/nfs/dbraw/zinc/83/38/59/572833859.db2.gz	CQIPKEZDDRQXTC-UHFFFAOYSA-N	1	2	192.222	0.519	10	30		ACEELO
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Cn1c[nH+]cc1[C@H](O)CCC=O	307956671	572836936	/nfs/dbraw/zinc/83/69/36/572836936.db2.gz	GEHVIXCVHRXNTD-MRVPVSSYSA-N	1	2	168.196	0.433	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CC[C@@H](C)[C@H](O)C1	299893987	572836943	/nfs/dbraw/zinc/83/69/43/572836943.db2.gz	REAGXNQJEKBNCJ-OPRDCNLKSA-N	1	2	182.267	0.991	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CC[C@@H](C)[C@H](O)C1	299893987	572836945	/nfs/dbraw/zinc/83/69/45/572836945.db2.gz	REAGXNQJEKBNCJ-OPRDCNLKSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](CC#N)[NH+]1CC(CCO)C1	307956298	572837379	/nfs/dbraw/zinc/83/73/79/572837379.db2.gz	RPKRUUUZJUDDAS-MRVPVSSYSA-N	1	2	168.240	0.603	10	30		ACEELO
CCO[NH+]=C(N)C[C@H]1CCCO1	308143558	572837743	/nfs/dbraw/zinc/83/77/43/572837743.db2.gz	ITGQUGUVJGVISJ-SSDOTTSWSA-N	1	2	172.228	0.864	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CC[C@H](C)[C@H](O)C1	299893986	572837819	/nfs/dbraw/zinc/83/78/19/572837819.db2.gz	REAGXNQJEKBNCJ-IVZWLZJFSA-N	1	2	182.267	0.991	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CC[C@H](C)[C@H](O)C1	299893986	572837824	/nfs/dbraw/zinc/83/78/24/572837824.db2.gz	REAGXNQJEKBNCJ-IVZWLZJFSA-N	1	2	182.267	0.991	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CC[C@H](C)[C@@H](O)C1	299893985	572838043	/nfs/dbraw/zinc/83/80/43/572838043.db2.gz	REAGXNQJEKBNCJ-AEJSXWLSSA-N	1	2	182.267	0.991	10	30		ACEELO
CCO[NH+]=C(N)C[C@@H]1CCCO1	308143559	572837973	/nfs/dbraw/zinc/83/79/73/572837973.db2.gz	ITGQUGUVJGVISJ-ZETCQYMHSA-N	1	2	172.228	0.864	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CC[C@H](C)[C@@H](O)C1	299893985	572838047	/nfs/dbraw/zinc/83/80/47/572838047.db2.gz	REAGXNQJEKBNCJ-AEJSXWLSSA-N	1	2	182.267	0.991	10	30		ACEELO
Cn1c[nH+]cc1CN1CCC[C@@H]1C#N	401828760	572840486	/nfs/dbraw/zinc/84/04/86/572840486.db2.gz	IKIDFJSAJMEVOA-SECBINFHSA-N	1	2	190.250	0.908	10	30		ACEELO
Cn1c[nH+]cc1CN1CCC[C@H]1C#N	401828761	572840545	/nfs/dbraw/zinc/84/05/45/572840545.db2.gz	IKIDFJSAJMEVOA-VIFPVBQESA-N	1	2	190.250	0.908	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C(C)C)o1	308148840	572840675	/nfs/dbraw/zinc/84/06/75/572840675.db2.gz	NHUYDJGVKIEYMX-UHFFFAOYSA-N	1	2	179.223	0.916	10	30		ACEELO
CC(C)[C@H]([NH2+]CC#N)C(C)(C)O	307958741	572843473	/nfs/dbraw/zinc/84/34/73/572843473.db2.gz	IGJGGHAQRIRFGR-QMMMGPOBSA-N	1	2	170.256	0.895	10	30		ACEELO
C#CC[N@@H+]1CCO[C@H]2CCOC[C@H]21	306996641	572844002	/nfs/dbraw/zinc/84/40/02/572844002.db2.gz	SXCSEXVVBVFQQU-ZJUUUORDSA-N	1	2	181.235	0.109	10	30		ACEELO
C#CC[N@H+]1CCO[C@H]2CCOC[C@H]21	306996641	572844007	/nfs/dbraw/zinc/84/40/07/572844007.db2.gz	SXCSEXVVBVFQQU-ZJUUUORDSA-N	1	2	181.235	0.109	10	30		ACEELO
C=CC[N@H+]1CCOC[C@H]1CC(C)=O	308152413	572847257	/nfs/dbraw/zinc/84/72/57/572847257.db2.gz	PEBZXEUSUAKICD-SNVBAGLBSA-N	1	2	183.251	0.852	10	30		ACEELO
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CC(C)OCCN(C)C[C@@](C)([NH3+])C#N	87979055	572847795	/nfs/dbraw/zinc/84/77/95/572847795.db2.gz	NSFQMRHCUCPZHP-JTQLQIEISA-N	1	2	199.298	0.584	10	30		ACEELO
CC(C)OCC[N@H+](C)C[C@@](C)(N)C#N	87979055	572847798	/nfs/dbraw/zinc/84/77/98/572847798.db2.gz	NSFQMRHCUCPZHP-JTQLQIEISA-N	1	2	199.298	0.584	10	30		ACEELO
CC(C)OCC[N@@H+](C)C[C@@](C)(N)C#N	87979055	572847803	/nfs/dbraw/zinc/84/78/03/572847803.db2.gz	NSFQMRHCUCPZHP-JTQLQIEISA-N	1	2	199.298	0.584	10	30		ACEELO
CCOCCN(C)C[C@@](C)([NH3+])C#N	87979001	572848183	/nfs/dbraw/zinc/84/81/83/572848183.db2.gz	VGBDXQQWFLFXHP-VIFPVBQESA-N	1	2	185.271	0.196	10	30		ACEELO
CCOCC[N@H+](C)C[C@@](C)(N)C#N	87979001	572848186	/nfs/dbraw/zinc/84/81/86/572848186.db2.gz	VGBDXQQWFLFXHP-VIFPVBQESA-N	1	2	185.271	0.196	10	30		ACEELO
CCOCC[N@@H+](C)C[C@@](C)(N)C#N	87979001	572848189	/nfs/dbraw/zinc/84/81/89/572848189.db2.gz	VGBDXQQWFLFXHP-VIFPVBQESA-N	1	2	185.271	0.196	10	30		ACEELO
CO[C@@H](C)C(N)=[NH+]OCCCF	308145234	572848752	/nfs/dbraw/zinc/84/87/52/572848752.db2.gz	JQGVQIMCUPGVBV-LURJTMIESA-N	1	2	178.207	0.670	10	30		ACEELO
CC(C)OCCN(C)C[C@](C)([NH3+])C#N	87979054	572849158	/nfs/dbraw/zinc/84/91/58/572849158.db2.gz	NSFQMRHCUCPZHP-SNVBAGLBSA-N	1	2	199.298	0.584	10	30		ACEELO
CC(C)OCC[N@H+](C)C[C@](C)(N)C#N	87979054	572849161	/nfs/dbraw/zinc/84/91/61/572849161.db2.gz	NSFQMRHCUCPZHP-SNVBAGLBSA-N	1	2	199.298	0.584	10	30		ACEELO
CC(C)OCC[N@@H+](C)C[C@](C)(N)C#N	87979054	572849164	/nfs/dbraw/zinc/84/91/64/572849164.db2.gz	NSFQMRHCUCPZHP-SNVBAGLBSA-N	1	2	199.298	0.584	10	30		ACEELO
CO[C@H](C)C(N)=[NH+]OCCCF	308145235	572849169	/nfs/dbraw/zinc/84/91/69/572849169.db2.gz	JQGVQIMCUPGVBV-ZCFIWIBFSA-N	1	2	178.207	0.670	10	30		ACEELO
CCOc1cc[nH+]cc1[C@H](O)C=O	308153374	572849996	/nfs/dbraw/zinc/84/99/96/572849996.db2.gz	RYFLORDHSJSYOW-MRVPVSSYSA-N	1	2	181.191	0.713	10	30		ACEELO
CCOCCN(C)C[C@](C)([NH3+])C#N	87979000	572850130	/nfs/dbraw/zinc/85/01/30/572850130.db2.gz	VGBDXQQWFLFXHP-SECBINFHSA-N	1	2	185.271	0.196	10	30		ACEELO
CCOCC[N@H+](C)C[C@](C)(N)C#N	87979000	572850134	/nfs/dbraw/zinc/85/01/34/572850134.db2.gz	VGBDXQQWFLFXHP-SECBINFHSA-N	1	2	185.271	0.196	10	30		ACEELO
CCOCC[N@@H+](C)C[C@](C)(N)C#N	87979000	572850135	/nfs/dbraw/zinc/85/01/35/572850135.db2.gz	VGBDXQQWFLFXHP-SECBINFHSA-N	1	2	185.271	0.196	10	30		ACEELO
C#CC[NH2+]Cc1nnc(CC)o1	308144859	572850328	/nfs/dbraw/zinc/85/03/28/572850328.db2.gz	JKBULIFBLHQFFT-UHFFFAOYSA-N	1	2	165.196	0.355	10	30		ACEELO
C#CC[N@@H+]1CCO[C@@H]2CCOC[C@H]21	306996638	572850692	/nfs/dbraw/zinc/85/06/92/572850692.db2.gz	SXCSEXVVBVFQQU-NXEZZACHSA-N	1	2	181.235	0.109	10	30		ACEELO
C#CC[N@H+]1CCO[C@@H]2CCOC[C@H]21	306996638	572850695	/nfs/dbraw/zinc/85/06/95/572850695.db2.gz	SXCSEXVVBVFQQU-NXEZZACHSA-N	1	2	181.235	0.109	10	30		ACEELO
CCOc1cc[nH+]cc1[C@@H](O)C=O	308153376	572851362	/nfs/dbraw/zinc/85/13/62/572851362.db2.gz	RYFLORDHSJSYOW-QMMMGPOBSA-N	1	2	181.191	0.713	10	30		ACEELO
C[NH2+][C@@H](C#N)CCC[C@H](C)O	118593270	572854975	/nfs/dbraw/zinc/85/49/75/572854975.db2.gz	HSOVCOSMWRIYAJ-JGVFFNPUSA-N	1	2	156.229	0.649	10	30		ACEELO
C[N@H+](CC=O)Cc1ccco1	50133980	572855085	/nfs/dbraw/zinc/85/50/85/572855085.db2.gz	ZTAMDNHLCQTYGI-UHFFFAOYSA-N	1	2	153.181	0.910	10	30		ACEELO
C[N@@H+](CC=O)Cc1ccco1	50133980	572855087	/nfs/dbraw/zinc/85/50/87/572855087.db2.gz	ZTAMDNHLCQTYGI-UHFFFAOYSA-N	1	2	153.181	0.910	10	30		ACEELO
C[NH2+][C@H](C#N)CCC[C@@H](C)O	118593265	572855599	/nfs/dbraw/zinc/85/55/99/572855599.db2.gz	HSOVCOSMWRIYAJ-SFYZADRCSA-N	1	2	156.229	0.649	10	30		ACEELO
C[NH2+][C@@H](C#N)CCC[C@@H](C)O	118593267	572855741	/nfs/dbraw/zinc/85/57/41/572855741.db2.gz	HSOVCOSMWRIYAJ-HTQZYQBOSA-N	1	2	156.229	0.649	10	30		ACEELO
C=CC[C@H](C)[NH2+][C@@H]1CCOC1=O	307963230	572857564	/nfs/dbraw/zinc/85/75/64/572857564.db2.gz	OHUZSKMJTQDIGA-JGVFFNPUSA-N	1	2	169.224	0.856	10	30		ACEELO
C[N@H+](CC=O)Cc1ccoc1	50151167	572857915	/nfs/dbraw/zinc/85/79/15/572857915.db2.gz	BPSYJTKZFBDMJJ-UHFFFAOYSA-N	1	2	153.181	0.910	10	30		ACEELO
C[N@@H+](CC=O)Cc1ccoc1	50151167	572857919	/nfs/dbraw/zinc/85/79/19/572857919.db2.gz	BPSYJTKZFBDMJJ-UHFFFAOYSA-N	1	2	153.181	0.910	10	30		ACEELO
C=CC[C@@H](C)[NH2+][C@@H]1CCOC1=O	307963229	572859342	/nfs/dbraw/zinc/85/93/42/572859342.db2.gz	OHUZSKMJTQDIGA-HTQZYQBOSA-N	1	2	169.224	0.856	10	30		ACEELO
C=CC[C@@H](C)[NH2+][C@H]1CCOC1=O	307963231	572859491	/nfs/dbraw/zinc/85/94/91/572859491.db2.gz	OHUZSKMJTQDIGA-SFYZADRCSA-N	1	2	169.224	0.856	10	30		ACEELO
Cn1cc(C[N@H+](C)CC=O)cn1	50153078	572859610	/nfs/dbraw/zinc/85/96/10/572859610.db2.gz	KUZXKYBLWYHSHM-UHFFFAOYSA-N	1	2	167.212	0.051	10	30		ACEELO
Cn1cc(C[N@@H+](C)CC=O)cn1	50153078	572859614	/nfs/dbraw/zinc/85/96/14/572859614.db2.gz	KUZXKYBLWYHSHM-UHFFFAOYSA-N	1	2	167.212	0.051	10	30		ACEELO
C=CCNC(=O)[C@@H]1C[C@@H](F)C[N@H+]1C	306938231	572859802	/nfs/dbraw/zinc/85/98/02/572859802.db2.gz	GIDXOKLVYYDXKT-SFYZADRCSA-N	1	2	186.230	0.331	10	30		ACEELO
C=CCNC(=O)[C@@H]1C[C@@H](F)C[N@@H+]1C	306938231	572859809	/nfs/dbraw/zinc/85/98/09/572859809.db2.gz	GIDXOKLVYYDXKT-SFYZADRCSA-N	1	2	186.230	0.331	10	30		ACEELO
C=CC[C@H](C)[NH2+][C@H]1CCOC1=O	307963232	572860003	/nfs/dbraw/zinc/86/00/03/572860003.db2.gz	OHUZSKMJTQDIGA-YUMQZZPRSA-N	1	2	169.224	0.856	10	30		ACEELO
C#CCNc1nc(N)[nH+]c(CCC)n1	307001912	572860760	/nfs/dbraw/zinc/86/07/60/572860760.db2.gz	BCXMHCNJFJYRCJ-UHFFFAOYSA-N	1	2	191.238	0.451	10	30		ACEELO
C#CCNc1nc(N)nc(CCC)[nH+]1	307001912	572860764	/nfs/dbraw/zinc/86/07/64/572860764.db2.gz	BCXMHCNJFJYRCJ-UHFFFAOYSA-N	1	2	191.238	0.451	10	30		ACEELO
C=CCOC(=O)[C@H]([NH3+])Cc1ccco1	238599329	572861897	/nfs/dbraw/zinc/86/18/97/572861897.db2.gz	SEMWBDDZEQQPTP-SECBINFHSA-N	1	2	195.218	0.879	10	30		ACEELO
C#C[C@H](C)[N@H+](C)Cc1cc[nH]n1	307004691	572863092	/nfs/dbraw/zinc/86/30/92/572863092.db2.gz	CYDWIYXSORNNEO-QMMMGPOBSA-N	1	2	163.224	0.863	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)Cc1cc[nH]n1	307004691	572863095	/nfs/dbraw/zinc/86/30/95/572863095.db2.gz	CYDWIYXSORNNEO-QMMMGPOBSA-N	1	2	163.224	0.863	10	30		ACEELO
CO[C@@H](C)C(N)=[NH+]OCCSC	308154842	572865994	/nfs/dbraw/zinc/86/59/94/572865994.db2.gz	OEUHAFSVPIUQOH-LURJTMIESA-N	1	2	192.284	0.673	10	30		ACEELO
C=CCOC(=O)[C@@H]([NH3+])Cc1ccco1	238614812	572867270	/nfs/dbraw/zinc/86/72/70/572867270.db2.gz	SEMWBDDZEQQPTP-VIFPVBQESA-N	1	2	195.218	0.879	10	30		ACEELO
C=CC[N@@H+]1CCc2noc(N)c2C1	75569386	572866874	/nfs/dbraw/zinc/86/68/74/572866874.db2.gz	YURKCXGBVZHWDU-UHFFFAOYSA-N	1	2	179.223	0.801	10	30		ACEELO
C=CC[N@H+]1CCc2noc(N)c2C1	75569386	572866880	/nfs/dbraw/zinc/86/68/80/572866880.db2.gz	YURKCXGBVZHWDU-UHFFFAOYSA-N	1	2	179.223	0.801	10	30		ACEELO
CC[C@@H](C#N)[NH2+][C@H](CO)C(C)C	86123544	572866933	/nfs/dbraw/zinc/86/69/33/572866933.db2.gz	CJRQIRSNFJOAKE-DTWKUNHWSA-N	1	2	170.256	0.895	10	30		ACEELO
CN(N)/C=[NH+]/c1ncccc1C#N	75565325	572866948	/nfs/dbraw/zinc/86/69/48/572866948.db2.gz	BWZMQMWFLMRANP-WUXMJOGZSA-N	1	2	175.195	0.419	10	30		ACEELO
CO[C@H](C)C(N)=[NH+]OCCSC	308154843	572867080	/nfs/dbraw/zinc/86/70/80/572867080.db2.gz	OEUHAFSVPIUQOH-ZCFIWIBFSA-N	1	2	192.284	0.673	10	30		ACEELO
CC(C)(C)[N@@H+](CC#N)CCC(N)=O	308155087	572867205	/nfs/dbraw/zinc/86/72/05/572867205.db2.gz	QTZHSEPMHNTUBK-UHFFFAOYSA-N	1	2	183.255	0.486	10	30		ACEELO
CC(C)(C)[N@H+](CC#N)CCC(N)=O	308155087	572867207	/nfs/dbraw/zinc/86/72/07/572867207.db2.gz	QTZHSEPMHNTUBK-UHFFFAOYSA-N	1	2	183.255	0.486	10	30		ACEELO
CC[C@@H](C#N)[NH2+][C@@H](CO)C(C)C	86123538	572867923	/nfs/dbraw/zinc/86/79/23/572867923.db2.gz	CJRQIRSNFJOAKE-IUCAKERBSA-N	1	2	170.256	0.895	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCC[C@H](CO)C1	308156613	572870665	/nfs/dbraw/zinc/87/06/65/572870665.db2.gz	UOLOLEBDUDKXIO-ZJUUUORDSA-N	1	2	182.267	0.898	10	30		ACEELO
CC[C@H](C#N)[NH2+][C@@H](CO)C(C)C	86123540	572869012	/nfs/dbraw/zinc/86/90/12/572869012.db2.gz	CJRQIRSNFJOAKE-BDAKNGLRSA-N	1	2	170.256	0.895	10	30		ACEELO
N#CCC[N@H+](C1CC1)[C@H]1C[C@@H]1CO	308156868	572869225	/nfs/dbraw/zinc/86/92/25/572869225.db2.gz	BGBBFPXQFJPZIB-SCZZXKLOSA-N	1	2	180.251	0.745	10	30		ACEELO
N#CCC[N@@H+](C1CC1)[C@H]1C[C@@H]1CO	308156868	572869231	/nfs/dbraw/zinc/86/92/31/572869231.db2.gz	BGBBFPXQFJPZIB-SCZZXKLOSA-N	1	2	180.251	0.745	10	30		ACEELO
CC[C@H](C#N)[NH2+][C@H](CO)C(C)C	86123547	572869427	/nfs/dbraw/zinc/86/94/27/572869427.db2.gz	CJRQIRSNFJOAKE-RKDXNWHRSA-N	1	2	170.256	0.895	10	30		ACEELO
N#CCC[N@H+](C1CC1)[C@@H]1C[C@H]1CO	308156869	572870087	/nfs/dbraw/zinc/87/00/87/572870087.db2.gz	BGBBFPXQFJPZIB-WCBMZHEXSA-N	1	2	180.251	0.745	10	30		ACEELO
N#CCC[N@@H+](C1CC1)[C@@H]1C[C@H]1CO	308156869	572870091	/nfs/dbraw/zinc/87/00/91/572870091.db2.gz	BGBBFPXQFJPZIB-WCBMZHEXSA-N	1	2	180.251	0.745	10	30		ACEELO
N#CCC[N@H+](C1CC1)[C@@H]1C[C@@H]1CO	308156867	572870453	/nfs/dbraw/zinc/87/04/53/572870453.db2.gz	BGBBFPXQFJPZIB-PSASIEDQSA-N	1	2	180.251	0.745	10	30		ACEELO
N#CCC[N@@H+](C1CC1)[C@@H]1C[C@@H]1CO	308156867	572870456	/nfs/dbraw/zinc/87/04/56/572870456.db2.gz	BGBBFPXQFJPZIB-PSASIEDQSA-N	1	2	180.251	0.745	10	30		ACEELO
Cc1nccnc1C[N@H+](C)CC=NO	714580917	572871358	/nfs/dbraw/zinc/87/13/58/572871358.db2.gz	ZQCAGNNFMSZOTH-UHFFFAOYSA-N	1	2	194.238	0.677	10	30		ACEELO
Cc1nccnc1C[N@@H+](C)CC=NO	714580917	572871365	/nfs/dbraw/zinc/87/13/65/572871365.db2.gz	ZQCAGNNFMSZOTH-UHFFFAOYSA-N	1	2	194.238	0.677	10	30		ACEELO
Cc1noc(C)c1C[NH2+]C/C(N)=N/O	86110267	572871314	/nfs/dbraw/zinc/87/13/14/572871314.db2.gz	HIXOVGXBQYTDPW-UHFFFAOYSA-N	1	2	198.226	0.127	10	30		ACEELO
N#CCC[N@H+](C1CC1)[C@H]1C[C@H]1CO	308156871	572871599	/nfs/dbraw/zinc/87/15/99/572871599.db2.gz	BGBBFPXQFJPZIB-WPRPVWTQSA-N	1	2	180.251	0.745	10	30		ACEELO
N#CCC[N@@H+](C1CC1)[C@H]1C[C@H]1CO	308156871	572871602	/nfs/dbraw/zinc/87/16/02/572871602.db2.gz	BGBBFPXQFJPZIB-WPRPVWTQSA-N	1	2	180.251	0.745	10	30		ACEELO
C#CC[NH2+]Cc1nc(CSC)no1	86140464	572872332	/nfs/dbraw/zinc/87/23/32/572872332.db2.gz	MPVSPEGZCUOHDS-UHFFFAOYSA-N	1	2	197.263	0.655	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCC[C@H](CO)C1	308156611	572871963	/nfs/dbraw/zinc/87/19/63/572871963.db2.gz	UOLOLEBDUDKXIO-UWVGGRQHSA-N	1	2	182.267	0.898	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCC[C@@H](CO)C1	308156610	572872218	/nfs/dbraw/zinc/87/22/18/572872218.db2.gz	UOLOLEBDUDKXIO-NXEZZACHSA-N	1	2	182.267	0.898	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCC[C@@H](CO)C1	308156612	572872284	/nfs/dbraw/zinc/87/22/84/572872284.db2.gz	UOLOLEBDUDKXIO-VHSXEESVSA-N	1	2	182.267	0.898	10	30		ACEELO
C=C[C@H](C)[NH+]1CCS(=O)CC1	307005673	572872330	/nfs/dbraw/zinc/87/23/30/572872330.db2.gz	DSVLPKBFHFHRRH-QMMMGPOBSA-N	1	2	173.281	0.625	10	30		ACEELO
C#CC[NH2+]Cc1nc(C2CC2)no1	86140451	572872616	/nfs/dbraw/zinc/87/26/16/572872616.db2.gz	BOTSGYKDGKVFTM-UHFFFAOYSA-N	1	2	177.207	0.670	10	30		ACEELO
C#CC[NH2+]Cc1nc([C@@H]2C[C@@H]2C)no1	86140500	572873148	/nfs/dbraw/zinc/87/31/48/572873148.db2.gz	BVBWFAJKIPBZKD-JGVFFNPUSA-N	1	2	191.234	0.916	10	30		ACEELO
C#CC[NH2+]Cc1nc([C@@H]2C[C@H]2C)no1	86140499	572873245	/nfs/dbraw/zinc/87/32/45/572873245.db2.gz	BVBWFAJKIPBZKD-HTQZYQBOSA-N	1	2	191.234	0.916	10	30		ACEELO
C#CC[NH2+]Cc1nc(COCC)no1	86140502	572873645	/nfs/dbraw/zinc/87/36/45/572873645.db2.gz	FYCQOHMUJAEMGN-UHFFFAOYSA-N	1	2	195.222	0.329	10	30		ACEELO
C#CC[NH2+]Cc1nc([C@H]2C[C@@H]2C)no1	86140498	572873943	/nfs/dbraw/zinc/87/39/43/572873943.db2.gz	BVBWFAJKIPBZKD-YUMQZZPRSA-N	1	2	191.234	0.916	10	30		ACEELO
C#CC[NH2+]Cc1nc([C@H]2C[C@H]2C)no1	86140497	572874223	/nfs/dbraw/zinc/87/42/23/572874223.db2.gz	BVBWFAJKIPBZKD-SFYZADRCSA-N	1	2	191.234	0.916	10	30		ACEELO
C#CC[NH2+]Cc1nncn1CC	86156646	572875962	/nfs/dbraw/zinc/87/59/62/572875962.db2.gz	XSFCEONACLKKHV-UHFFFAOYSA-N	1	2	164.212	0.021	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C)n1C(C)C	86156643	572875970	/nfs/dbraw/zinc/87/59/70/572875970.db2.gz	BICVDHPUAQZNSD-UHFFFAOYSA-N	1	2	192.266	0.890	10	30		ACEELO
C#CC[NH2+]Cc1nnc(CC)[nH]1	86156634	572876310	/nfs/dbraw/zinc/87/63/10/572876310.db2.gz	XLHVEERDJLVOJG-UHFFFAOYSA-N	1	2	164.212	0.090	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C)n1CCC	86156642	572876456	/nfs/dbraw/zinc/87/64/56/572876456.db2.gz	AMSCQDNQDZBQPZ-UHFFFAOYSA-N	1	2	192.266	0.719	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C2CC2)[nH]1	86156638	572876388	/nfs/dbraw/zinc/87/63/88/572876388.db2.gz	LGDZCUBZEALDMH-UHFFFAOYSA-N	1	2	176.223	0.405	10	30		ACEELO
C#CC[NH2+]Cc1nncn1CCC	86156647	572876481	/nfs/dbraw/zinc/87/64/81/572876481.db2.gz	KJZVUNADMUBXLL-UHFFFAOYSA-N	1	2	178.239	0.411	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C(C)C)[nH]1	86156636	572876548	/nfs/dbraw/zinc/87/65/48/572876548.db2.gz	OHNBNCSFNIDTAA-UHFFFAOYSA-N	1	2	178.239	0.651	10	30		ACEELO
C#CC[NH2+]Cc1nncn1CC(C)C	86156652	572876603	/nfs/dbraw/zinc/87/66/03/572876603.db2.gz	RUNISJCKMKQCFT-UHFFFAOYSA-N	1	2	192.266	0.657	10	30		ACEELO
C#CC[NH2+]Cc1nncn1C1CC1	86156649	572876616	/nfs/dbraw/zinc/87/66/16/572876616.db2.gz	FGZRPQIGBBHRLP-UHFFFAOYSA-N	1	2	176.223	0.336	10	30		ACEELO
C#CC[NH2+]Cc1nncn1C(C)C	86156648	572876682	/nfs/dbraw/zinc/87/66/82/572876682.db2.gz	ILLHERUBVNEYCE-UHFFFAOYSA-N	1	2	178.239	0.582	10	30		ACEELO
C#CC[NH2+]Cc1nnc(CCC)[nH]1	86156637	572876694	/nfs/dbraw/zinc/87/66/94/572876694.db2.gz	DCSLVYOJUQSPNJ-UHFFFAOYSA-N	1	2	178.239	0.480	10	30		ACEELO
CCCN([NH3+])C[C@H](C)S	75538255	572878099	/nfs/dbraw/zinc/87/80/99/572878099.db2.gz	XIOGZTAMVKBQKR-LURJTMIESA-N	1	2	148.275	0.890	10	30		ACEELO
CC(C)CO[NH+]=C(N)[C@H]1CCOC1	308158443	572878523	/nfs/dbraw/zinc/87/85/23/572878523.db2.gz	SVEVMKXFFOXBRI-QMMMGPOBSA-N	1	2	186.255	0.968	10	30		ACEELO
CC(C)CO[NH+]=C(N)[C@@H]1CCOC1	308158442	572878904	/nfs/dbraw/zinc/87/89/04/572878904.db2.gz	SVEVMKXFFOXBRI-MRVPVSSYSA-N	1	2	186.255	0.968	10	30		ACEELO
C=CCCc1nc(C[NH2+]C)no1	308160042	572879619	/nfs/dbraw/zinc/87/96/19/572879619.db2.gz	DIDGMNOXYUMRJZ-UHFFFAOYSA-N	1	2	167.212	0.908	10	30		ACEELO
C[C@@H](C#N)[N@H+](CCCO)CC1CC1	308159335	572880708	/nfs/dbraw/zinc/88/07/08/572880708.db2.gz	UCRHVOSMTGWLJW-VIFPVBQESA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](C#N)[N@@H+](CCCO)CC1CC1	308159335	572880710	/nfs/dbraw/zinc/88/07/10/572880710.db2.gz	UCRHVOSMTGWLJW-VIFPVBQESA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@H+](CCCO)CC1CC1	308159334	572881389	/nfs/dbraw/zinc/88/13/89/572881389.db2.gz	UCRHVOSMTGWLJW-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@@H+](CCCO)CC1CC1	308159334	572881393	/nfs/dbraw/zinc/88/13/93/572881393.db2.gz	UCRHVOSMTGWLJW-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
C#CC[N@@H+](C)[C@@H](CC)C(=O)OC	307967799	572881496	/nfs/dbraw/zinc/88/14/96/572881496.db2.gz	DLYPBAMLPRJJEP-QMMMGPOBSA-N	1	2	169.224	0.503	10	30		ACEELO
C#CC[N@H+](C)[C@@H](CC)C(=O)OC	307967799	572881498	/nfs/dbraw/zinc/88/14/98/572881498.db2.gz	DLYPBAMLPRJJEP-QMMMGPOBSA-N	1	2	169.224	0.503	10	30		ACEELO
C#CC[N@@H+](C)[C@H](CC)C(=O)OC	307967797	572881682	/nfs/dbraw/zinc/88/16/82/572881682.db2.gz	DLYPBAMLPRJJEP-MRVPVSSYSA-N	1	2	169.224	0.503	10	30		ACEELO
C#CC[N@H+](C)[C@H](CC)C(=O)OC	307967797	572881684	/nfs/dbraw/zinc/88/16/84/572881684.db2.gz	DLYPBAMLPRJJEP-MRVPVSSYSA-N	1	2	169.224	0.503	10	30		ACEELO
C#CCO[NH+]=C(N)COC(C)C	307971763	572882388	/nfs/dbraw/zinc/88/23/88/572882388.db2.gz	YJIAILPUJARJQY-UHFFFAOYSA-N	1	2	170.212	0.333	10	30		ACEELO
C#CC[N@H+]1CCOC[C@H]1CC(C)=O	307050334	572882464	/nfs/dbraw/zinc/88/24/64/572882464.db2.gz	HTRJLARRKXWDMB-SNVBAGLBSA-N	1	2	181.235	0.300	10	30		ACEELO
C#CC[N@@H+]1CCOC[C@H]1CC(C)=O	307050334	572882466	/nfs/dbraw/zinc/88/24/66/572882466.db2.gz	HTRJLARRKXWDMB-SNVBAGLBSA-N	1	2	181.235	0.300	10	30		ACEELO
C[C@H](CC#N)[NH2+]CCc1nc[nH]n1	308165279	572883889	/nfs/dbraw/zinc/88/38/89/572883889.db2.gz	XKIDNYYYXUPNHU-SSDOTTSWSA-N	1	2	179.227	0.239	10	30		ACEELO
C[C@@H](CC#N)[NH2+]CCc1nc[nH]n1	308165694	572883528	/nfs/dbraw/zinc/88/35/28/572883528.db2.gz	XKIDNYYYXUPNHU-ZETCQYMHSA-N	1	2	179.227	0.239	10	30		ACEELO
N/C(CCCSC1COC1)=[NH+]/O	86195265	572884518	/nfs/dbraw/zinc/88/45/18/572884518.db2.gz	PGMQKHPGMCTFFY-UHFFFAOYSA-N	1	2	190.268	0.645	10	30		ACEELO
CC#C[C@H](O)c1c[nH+]cn1C	307050332	572886818	/nfs/dbraw/zinc/88/68/18/572886818.db2.gz	RDUASDMRJRXMDL-QMMMGPOBSA-N	1	2	150.181	0.477	10	30		ACEELO
Cc1[nH]c(C)c(-c2n[nH]nc2C#N)[nH+]1	75618474	572886827	/nfs/dbraw/zinc/88/68/27/572886827.db2.gz	XQAYCOHLAAVTJB-UHFFFAOYSA-N	1	2	188.194	0.683	10	30		ACEELO
Cc1[nH]c[nH+]c1-c1n[nH]nc1C#N	75618471	572887439	/nfs/dbraw/zinc/88/74/39/572887439.db2.gz	XMTSXNGBOFIOOV-UHFFFAOYSA-N	1	2	174.167	0.375	10	30		ACEELO
N#C[C@@]([NH3+])(CSC1COC1)C1CC1	86195717	572888985	/nfs/dbraw/zinc/88/89/85/572888985.db2.gz	OVDNAQCDRCLYAI-SECBINFHSA-N	1	2	198.291	0.749	10	30		ACEELO
Cc1[nH+]cc(-c2n[nH]nc2C#N)n1C	75618488	572889380	/nfs/dbraw/zinc/88/93/80/572889380.db2.gz	VMGWCBGPSVLJJO-UHFFFAOYSA-N	1	2	188.194	0.385	10	30		ACEELO
N#Cc1n[nH]nc1-c1cn2cc[nH+]c2[nH]1	75618665	572889691	/nfs/dbraw/zinc/88/96/91/572889691.db2.gz	HZQTXDZQQAKVDH-UHFFFAOYSA-N	1	2	199.177	0.319	10	30		ACEELO
Cc1[nH]cc(-c2n[nH]nc2C#N)[nH+]1	75618466	572889780	/nfs/dbraw/zinc/88/97/80/572889780.db2.gz	YIMUNVUSEWNKDR-UHFFFAOYSA-N	1	2	174.167	0.375	10	30		ACEELO
F[C@@H]1C[NH+](CC[C@H]2CO2)C[C@H]1F	714584705	572890327	/nfs/dbraw/zinc/89/03/27/572890327.db2.gz	QUVULHKQNJMNHN-XLPZGREQSA-N	1	2	177.194	0.767	10	30		ACEELO
CC#CCCN1CCC[NH2+]1	307099764	572891729	/nfs/dbraw/zinc/89/17/29/572891729.db2.gz	XBMRBGPMDZKRAL-UHFFFAOYSA-N	1	2	138.214	0.610	10	30		ACEELO
CC[N@H+](CCCO)C(C)(C)C#N	307973805	572893773	/nfs/dbraw/zinc/89/37/73/572893773.db2.gz	JFDFIWLGXAVGDF-UHFFFAOYSA-N	1	2	170.256	0.993	10	30		ACEELO
CC[N@@H+](CCCO)C(C)(C)C#N	307973805	572893780	/nfs/dbraw/zinc/89/37/80/572893780.db2.gz	JFDFIWLGXAVGDF-UHFFFAOYSA-N	1	2	170.256	0.993	10	30		ACEELO
C#C[C@]1(C)CO[C@H](C)[N@H+]1C	307058418	572894034	/nfs/dbraw/zinc/89/40/34/572894034.db2.gz	GBHRBJIVDNGQPT-HTQZYQBOSA-N	1	2	139.198	0.686	10	30		ACEELO
C#C[C@]1(C)CO[C@H](C)[N@@H+]1C	307058418	572894037	/nfs/dbraw/zinc/89/40/37/572894037.db2.gz	GBHRBJIVDNGQPT-HTQZYQBOSA-N	1	2	139.198	0.686	10	30		ACEELO
C[C@@H](CC#N)[NH2+]CC1=COCCO1	308164754	572894914	/nfs/dbraw/zinc/89/49/14/572894914.db2.gz	WZQJJQKBBPMTRM-QMMMGPOBSA-N	1	2	182.223	0.766	10	30		ACEELO
CC#CC(=O)NCc1ccc(N)[nH+]c1	307053069	572895061	/nfs/dbraw/zinc/89/50/61/572895061.db2.gz	VMYUOTCHZDYNBB-UHFFFAOYSA-N	1	2	189.218	0.303	10	30		ACEELO
C[C@H](C#N)OCC[NH+]1CCOCC1	308172638	572896292	/nfs/dbraw/zinc/89/62/92/572896292.db2.gz	DDEVQQGVDVNMTN-SECBINFHSA-N	1	2	184.239	0.247	10	30		ACEELO
CC[N@@H+](CC(C)(C)O)[C@@H](C)C#N	86273717	572904281	/nfs/dbraw/zinc/90/42/81/572904281.db2.gz	NDSJOSDQCSKHIJ-QMMMGPOBSA-N	1	2	170.256	0.991	10	30		ACEELO
N[NH+]=C(N)c1ccc(O)c(F)c1	75851717	572900080	/nfs/dbraw/zinc/90/00/80/572900080.db2.gz	BKBKQWTUTLICNJ-UHFFFAOYSA-N	1	2	169.159	0.110	10	30		ACEELO
N#Cc1ccc(F)c(C(N)=[NH+]N)c1	75851726	572900309	/nfs/dbraw/zinc/90/03/09/572900309.db2.gz	UDGMVJXLQIDRFJ-UHFFFAOYSA-N	1	2	178.170	0.276	10	30		ACEELO
C=CCC[NH2+]C1(C(=O)OC)CC1	308172736	572900624	/nfs/dbraw/zinc/90/06/24/572900624.db2.gz	XORKESSVCWESTM-UHFFFAOYSA-N	1	2	169.224	0.858	10	30		ACEELO
C[C@@H](C#N)OCC[NH+]1CCOCC1	308172937	572900810	/nfs/dbraw/zinc/90/08/10/572900810.db2.gz	DDEVQQGVDVNMTN-VIFPVBQESA-N	1	2	184.239	0.247	10	30		ACEELO
CC[N@H+](CC(C)(C)O)[C@H](C)C#N	86273718	572902894	/nfs/dbraw/zinc/90/28/94/572902894.db2.gz	NDSJOSDQCSKHIJ-MRVPVSSYSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[N@@H+](CC(C)(C)O)[C@H](C)C#N	86273718	572902896	/nfs/dbraw/zinc/90/28/96/572902896.db2.gz	NDSJOSDQCSKHIJ-MRVPVSSYSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[N@H+](CC(C)(C)O)[C@@H](C)C#N	86273717	572904278	/nfs/dbraw/zinc/90/42/78/572904278.db2.gz	NDSJOSDQCSKHIJ-QMMMGPOBSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@H+](C)CC(C)(C)O	86273688	572905109	/nfs/dbraw/zinc/90/51/09/572905109.db2.gz	ZOLJRFFUQUIICV-QMMMGPOBSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](C)CC(C)(C)O	86273688	572905112	/nfs/dbraw/zinc/90/51/12/572905112.db2.gz	ZOLJRFFUQUIICV-QMMMGPOBSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)CC(C)(C)O	86273689	572904974	/nfs/dbraw/zinc/90/49/74/572904974.db2.gz	ZOLJRFFUQUIICV-MRVPVSSYSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)CC(C)(C)O	86273689	572904975	/nfs/dbraw/zinc/90/49/75/572904975.db2.gz	ZOLJRFFUQUIICV-MRVPVSSYSA-N	1	2	170.256	0.991	10	30		ACEELO
C[C@@H](C#N)[NH2+]CCCC(=O)NC1CC1	86276009	572905068	/nfs/dbraw/zinc/90/50/68/572905068.db2.gz	RJAZGLSMBJNSRV-QMMMGPOBSA-N	1	2	195.266	0.547	10	30		ACEELO
N#CC[NH2+]CCCC(=O)NC1CC1	86275934	572905378	/nfs/dbraw/zinc/90/53/78/572905378.db2.gz	TUAGLKMTVIBAFJ-UHFFFAOYSA-N	1	2	181.239	0.158	10	30		ACEELO
N#C[C@]1([NH2+]CCCO)CC[C@H]2C[C@H]21	308180471	572906269	/nfs/dbraw/zinc/90/62/69/572906269.db2.gz	CAUWBPNISXIXFK-IVZWLZJFSA-N	1	2	180.251	0.651	10	30		ACEELO
N#C[C@]1([NH2+]CCCO)CC[C@@H]2C[C@@H]21	308180475	572907257	/nfs/dbraw/zinc/90/72/57/572907257.db2.gz	CAUWBPNISXIXFK-KXUCPTDWSA-N	1	2	180.251	0.651	10	30		ACEELO
COc1ccc(F)c(C(N)=[NH+]N)c1	75851320	572908572	/nfs/dbraw/zinc/90/85/72/572908572.db2.gz	VNWHPUPFMKOZLO-UHFFFAOYSA-N	1	2	183.186	0.413	10	30		ACEELO
CC(=O)c1ccc(F)c(C(N)=[NH+]N)c1	75851419	572908613	/nfs/dbraw/zinc/90/86/13/572908613.db2.gz	IAOSFENOPVRQOV-UHFFFAOYSA-N	1	2	195.197	0.607	10	30		ACEELO
COC[C@@H](O)C[C@]1(C#N)CCC[NH2+]1	308184438	572909215	/nfs/dbraw/zinc/90/92/15/572909215.db2.gz	FBJCKYIVBMYMBZ-IUCAKERBSA-N	1	2	184.239	0.030	10	30		ACEELO
COC[C@H](O)C[C@]1(C#N)CCC[NH2+]1	308184434	572909332	/nfs/dbraw/zinc/90/93/32/572909332.db2.gz	FBJCKYIVBMYMBZ-BDAKNGLRSA-N	1	2	184.239	0.030	10	30		ACEELO
N[NH+]=C(N)c1ccc(O)c(Cl)c1	75851383	572909473	/nfs/dbraw/zinc/90/94/73/572909473.db2.gz	WOWWWCKJOYHBJF-UHFFFAOYSA-N	1	2	185.614	0.625	10	30		ACEELO
COC[C@@H](O)C[C@@]1(C#N)CCC[NH2+]1	308184436	572909517	/nfs/dbraw/zinc/90/95/17/572909517.db2.gz	FBJCKYIVBMYMBZ-DTWKUNHWSA-N	1	2	184.239	0.030	10	30		ACEELO
COC[C@H](O)C[C@@]1(C#N)CCC[NH2+]1	308184440	572909613	/nfs/dbraw/zinc/90/96/13/572909613.db2.gz	FBJCKYIVBMYMBZ-RKDXNWHRSA-N	1	2	184.239	0.030	10	30		ACEELO
N[NH+]=C(N)c1cc(F)ccc1O	75851370	572910302	/nfs/dbraw/zinc/91/03/02/572910302.db2.gz	XYRZJRRMAWRZBC-UHFFFAOYSA-N	1	2	169.159	0.110	10	30		ACEELO
NC(=[NH+]OCC(F)F)[C@@H]1CCCO1	308182612	572910995	/nfs/dbraw/zinc/91/09/95/572910995.db2.gz	HFZZKDUUKYCFPV-YFKPBYRVSA-N	1	2	194.181	0.719	10	30		ACEELO
Cn1ncc(C#N)c1-c1ccc(N)[nH+]c1	75878282	572911437	/nfs/dbraw/zinc/91/14/37/572911437.db2.gz	QZZIPHXHPFCBFL-UHFFFAOYSA-N	1	2	199.217	0.936	10	30		ACEELO
C#CCCO[NH+]=C(N)[C@@H]1CCOC1	308182061	572911723	/nfs/dbraw/zinc/91/17/23/572911723.db2.gz	GYHGZPFAVNVAMS-MRVPVSSYSA-N	1	2	182.223	0.335	10	30		ACEELO
NC(=[NH+]OCC(F)F)[C@H]1CCCO1	308182611	572912173	/nfs/dbraw/zinc/91/21/73/572912173.db2.gz	HFZZKDUUKYCFPV-RXMQYKEDSA-N	1	2	194.181	0.719	10	30		ACEELO
CC[C@@]1(C)COCC[N@@H+]1CC=O	687934890	572913164	/nfs/dbraw/zinc/91/31/64/572913164.db2.gz	PFSHFUBTJWUGJA-VIFPVBQESA-N	1	2	171.240	0.686	10	30		ACEELO
CC[C@@]1(C)COCC[N@H+]1CC=O	687934890	572913166	/nfs/dbraw/zinc/91/31/66/572913166.db2.gz	PFSHFUBTJWUGJA-VIFPVBQESA-N	1	2	171.240	0.686	10	30		ACEELO
CC[C@]1(C)COCC[N@@H+]1CC=O	687934887	572913261	/nfs/dbraw/zinc/91/32/61/572913261.db2.gz	PFSHFUBTJWUGJA-SECBINFHSA-N	1	2	171.240	0.686	10	30		ACEELO
CC[C@]1(C)COCC[N@H+]1CC=O	687934887	572913264	/nfs/dbraw/zinc/91/32/64/572913264.db2.gz	PFSHFUBTJWUGJA-SECBINFHSA-N	1	2	171.240	0.686	10	30		ACEELO
Cc1cnc(C[N@H+](C)CC=NO)cn1	714592578	572914625	/nfs/dbraw/zinc/91/46/25/572914625.db2.gz	NPSAYGZSCCULFH-UHFFFAOYSA-N	1	2	194.238	0.677	10	30		ACEELO
Cc1cnc(C[N@@H+](C)CC=NO)cn1	714592578	572914628	/nfs/dbraw/zinc/91/46/28/572914628.db2.gz	NPSAYGZSCCULFH-UHFFFAOYSA-N	1	2	194.238	0.677	10	30		ACEELO
CC[C@H](CC#N)[N@H+](C)CCNC(C)=O	308188878	572915684	/nfs/dbraw/zinc/91/56/84/572915684.db2.gz	MBFGXVCZRAQBOP-SNVBAGLBSA-N	1	2	197.282	0.747	10	30		ACEELO
CC[C@H](CC#N)[N@@H+](C)CCNC(C)=O	308188878	572915687	/nfs/dbraw/zinc/91/56/87/572915687.db2.gz	MBFGXVCZRAQBOP-SNVBAGLBSA-N	1	2	197.282	0.747	10	30		ACEELO
CC[C@@H](CC#N)[N@H+](C)CCNC(C)=O	308188876	572915767	/nfs/dbraw/zinc/91/57/67/572915767.db2.gz	MBFGXVCZRAQBOP-JTQLQIEISA-N	1	2	197.282	0.747	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+](C)CCNC(C)=O	308188876	572915771	/nfs/dbraw/zinc/91/57/71/572915771.db2.gz	MBFGXVCZRAQBOP-JTQLQIEISA-N	1	2	197.282	0.747	10	30		ACEELO
C=CC[NH2+]CC(=O)OCC=C	238072926	572922711	/nfs/dbraw/zinc/92/27/11/572922711.db2.gz	XXFLYFIGXBVIBG-UHFFFAOYSA-N	1	2	155.197	0.491	10	30		ACEELO
O=CC1(n2cc[nH+]c2)CC1	141118830	572923994	/nfs/dbraw/zinc/92/39/94/572923994.db2.gz	JSIPSOUIELTQHS-UHFFFAOYSA-N	1	2	136.154	0.571	10	30		ACEELO
CCC(NO)=[NH+]c1n[nH]cc1OC	141109616	572924066	/nfs/dbraw/zinc/92/40/66/572924066.db2.gz	RMSAKVFVYGNBLW-UHFFFAOYSA-N	1	2	184.199	0.837	10	30		ACEELO
C=CCn1c(C)[nH+]c(C(=O)OC)c1N	234580480	572927579	/nfs/dbraw/zinc/92/75/79/572927579.db2.gz	DDAVOWSCLHBQEJ-UHFFFAOYSA-N	1	2	195.222	0.746	10	30		ACEELO
C=CCO[C@@H](C)C[NH2+]CC(=O)OC	308205451	572933032	/nfs/dbraw/zinc/93/30/32/572933032.db2.gz	YMAQBZDZDUAMFO-QMMMGPOBSA-N	1	2	187.239	0.340	10	30		ACEELO
CC[N@H+](CC(N)=O)[C@H]1CCC[C@H]1C#N	299992678	572934559	/nfs/dbraw/zinc/93/45/59/572934559.db2.gz	HIKCIPXGRXFQSO-IUCAKERBSA-N	1	2	195.266	0.486	10	30		ACEELO
CC[N@@H+](CC(N)=O)[C@H]1CCC[C@H]1C#N	299992678	572934561	/nfs/dbraw/zinc/93/45/61/572934561.db2.gz	HIKCIPXGRXFQSO-IUCAKERBSA-N	1	2	195.266	0.486	10	30		ACEELO
CO[C@H](C)C[N@H+](C)C[C@](C)(N)C#N	308206677	572935055	/nfs/dbraw/zinc/93/50/55/572935055.db2.gz	IMOVNUNUIOSOSN-RKDXNWHRSA-N	1	2	185.271	0.194	10	30		ACEELO
CO[C@H](C)C[N@@H+](C)C[C@](C)(N)C#N	308206677	572935058	/nfs/dbraw/zinc/93/50/58/572935058.db2.gz	IMOVNUNUIOSOSN-RKDXNWHRSA-N	1	2	185.271	0.194	10	30		ACEELO
COc1cnn(CC[C@@H]([NH3+])C#N)c1	308206168	572935275	/nfs/dbraw/zinc/93/52/75/572935275.db2.gz	YYQSEQCARACXCV-SSDOTTSWSA-N	1	2	180.211	0.133	10	30		ACEELO
CO[C@@H](C)C[N@H+](C)C[C@](C)(N)C#N	308206674	572935375	/nfs/dbraw/zinc/93/53/75/572935375.db2.gz	IMOVNUNUIOSOSN-DTWKUNHWSA-N	1	2	185.271	0.194	10	30		ACEELO
CO[C@@H](C)C[N@@H+](C)C[C@](C)(N)C#N	308206674	572935376	/nfs/dbraw/zinc/93/53/76/572935376.db2.gz	IMOVNUNUIOSOSN-DTWKUNHWSA-N	1	2	185.271	0.194	10	30		ACEELO
CC[N@H+](CC(N)=O)[C@@H]1CCC[C@H]1C#N	299992677	572935445	/nfs/dbraw/zinc/93/54/45/572935445.db2.gz	HIKCIPXGRXFQSO-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
CC[N@@H+](CC(N)=O)[C@@H]1CCC[C@H]1C#N	299992677	572935449	/nfs/dbraw/zinc/93/54/49/572935449.db2.gz	HIKCIPXGRXFQSO-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
CO[C@H](C)C[N@H+](C)C[C@@](C)(N)C#N	308206671	572935796	/nfs/dbraw/zinc/93/57/96/572935796.db2.gz	IMOVNUNUIOSOSN-BDAKNGLRSA-N	1	2	185.271	0.194	10	30		ACEELO
CO[C@H](C)C[N@@H+](C)C[C@@](C)(N)C#N	308206671	572935797	/nfs/dbraw/zinc/93/57/97/572935797.db2.gz	IMOVNUNUIOSOSN-BDAKNGLRSA-N	1	2	185.271	0.194	10	30		ACEELO
CC[C@H](C#N)[NH2+]CC1(O)CCOCC1	88034109	572940153	/nfs/dbraw/zinc/94/01/53/572940153.db2.gz	JKPLIRVNIAISNP-SECBINFHSA-N	1	2	198.266	0.420	10	30		ACEELO
CC[C@@H](C#N)[NH2+]CC1(O)CCOCC1	88034107	572940657	/nfs/dbraw/zinc/94/06/57/572940657.db2.gz	JKPLIRVNIAISNP-VIFPVBQESA-N	1	2	198.266	0.420	10	30		ACEELO
C[N@H+](CC=NO)Cc1ccncc1	714614847	572945698	/nfs/dbraw/zinc/94/56/98/572945698.db2.gz	DZWJTYWMUAMWLP-UHFFFAOYSA-N	1	2	179.223	0.973	10	30		ACEELO
C[N@@H+](CC=NO)Cc1ccncc1	714614847	572945700	/nfs/dbraw/zinc/94/57/00/572945700.db2.gz	DZWJTYWMUAMWLP-UHFFFAOYSA-N	1	2	179.223	0.973	10	30		ACEELO
C[C@@H](C/C(N)=N/O)[NH2+]Cc1ccon1	88053689	572946739	/nfs/dbraw/zinc/94/67/39/572946739.db2.gz	AFNPNWBUCHXUOB-LURJTMIESA-N	1	2	198.226	0.289	10	30		ACEELO
C[C@H](C/C(N)=N/O)[NH2+]Cc1ccon1	88053692	572948469	/nfs/dbraw/zinc/94/84/69/572948469.db2.gz	AFNPNWBUCHXUOB-ZCFIWIBFSA-N	1	2	198.226	0.289	10	30		ACEELO
C[C@H](C[NH2+]Cc1ccon1)/C(N)=N/O	88053716	572948751	/nfs/dbraw/zinc/94/87/51/572948751.db2.gz	QNWOGJKJHMFKLL-ZCFIWIBFSA-N	1	2	198.226	0.147	10	30		ACEELO
N#C[C@@H]([NH3+])CSC[C@@H]1CCCO1	236286376	572950201	/nfs/dbraw/zinc/95/02/01/572950201.db2.gz	SHDXULYOQCMQMN-SFYZADRCSA-N	1	2	186.280	0.749	10	30		ACEELO
N#C[C@@H]([NH3+])CSC[C@H]1CCCO1	236286625	572950650	/nfs/dbraw/zinc/95/06/50/572950650.db2.gz	SHDXULYOQCMQMN-HTQZYQBOSA-N	1	2	186.280	0.749	10	30		ACEELO
Cc1c(C[NH2+]CCC#N)cnn1C	86551898	572959918	/nfs/dbraw/zinc/95/99/18/572959918.db2.gz	BAJPCWUNRQTCPJ-UHFFFAOYSA-N	1	2	178.239	0.732	10	30		ACEELO
N#C[C@@H]([NH3+])CCSc1ncc[nH]1	236290866	572960062	/nfs/dbraw/zinc/96/00/62/572960062.db2.gz	HIWWUPKOHVHJIL-LURJTMIESA-N	1	2	182.252	0.743	10	30		ACEELO
Cc1ccnc(SC[C@H]([NH3+])C#N)n1	51332225	572962406	/nfs/dbraw/zinc/96/24/06/572962406.db2.gz	UFJAYJCBJXERFV-SSDOTTSWSA-N	1	2	194.263	0.728	10	30		ACEELO
CC[N@H+](CC(N)=O)[C@@H](C)CC#N	231820232	572965449	/nfs/dbraw/zinc/96/54/49/572965449.db2.gz	OROINYAZNPBHMM-ZETCQYMHSA-N	1	2	169.228	0.096	10	30		ACEELO
CC[N@@H+](CC(N)=O)[C@@H](C)CC#N	231820232	572965452	/nfs/dbraw/zinc/96/54/52/572965452.db2.gz	OROINYAZNPBHMM-ZETCQYMHSA-N	1	2	169.228	0.096	10	30		ACEELO
CC[N@H+](CC(N)=O)[C@H](C)CC#N	231820233	572965877	/nfs/dbraw/zinc/96/58/77/572965877.db2.gz	OROINYAZNPBHMM-SSDOTTSWSA-N	1	2	169.228	0.096	10	30		ACEELO
CC[N@@H+](CC(N)=O)[C@H](C)CC#N	231820233	572965879	/nfs/dbraw/zinc/96/58/79/572965879.db2.gz	OROINYAZNPBHMM-SSDOTTSWSA-N	1	2	169.228	0.096	10	30		ACEELO
CCn1cc[nH+]c1C[C@@](C)(O)C=O	86750511	572975558	/nfs/dbraw/zinc/97/55/58/572975558.db2.gz	VNHWMXHFAHSFQJ-SECBINFHSA-N	1	2	182.223	0.395	10	30		ACEELO
CCCn1cc[nH+]c1C[C@](C)(O)C=O	86750514	572975746	/nfs/dbraw/zinc/97/57/46/572975746.db2.gz	KSYFLQYIMHTPEQ-JTQLQIEISA-N	1	2	196.250	0.786	10	30		ACEELO
Cn1cc[nH+]c1C[C@@](C)(O)CC=O	86750485	572975868	/nfs/dbraw/zinc/97/58/68/572975868.db2.gz	TYGDJGZISYASPT-VIFPVBQESA-N	1	2	182.223	0.303	10	30		ACEELO
N#CC[C@@H]([NH3+])c1csc(C(N)=O)c1	713811671	572976952	/nfs/dbraw/zinc/97/69/52/572976952.db2.gz	DZDVFEYPUKKLSD-ZCFIWIBFSA-N	1	2	195.247	0.760	10	30		ACEELO
CCn1cc[nH+]c1C[C@@](C)(O)CC=O	86750489	572976075	/nfs/dbraw/zinc/97/60/75/572976075.db2.gz	MHMAGLUCWNNPBL-JTQLQIEISA-N	1	2	196.250	0.786	10	30		ACEELO
CCn1cc[nH+]c1C[C@](C)(O)C=O	86750509	572976192	/nfs/dbraw/zinc/97/61/92/572976192.db2.gz	VNHWMXHFAHSFQJ-VIFPVBQESA-N	1	2	182.223	0.395	10	30		ACEELO
CCCn1cc[nH+]c1C[C@H](O)C=O	86750476	572976973	/nfs/dbraw/zinc/97/69/73/572976973.db2.gz	JQCJXSACODTUHT-QMMMGPOBSA-N	1	2	182.223	0.395	10	30		ACEELO
Cn1cc[nH+]c1C[C@](C)(O)CC=O	86750483	572976401	/nfs/dbraw/zinc/97/64/01/572976401.db2.gz	TYGDJGZISYASPT-SECBINFHSA-N	1	2	182.223	0.303	10	30		ACEELO
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C[C@@]([NH3+])(C#N)CSc1cnccn1	82433515	573035660	/nfs/dbraw/zinc/03/56/60/573035660.db2.gz	QIMQEAQXUFCDLV-MRVPVSSYSA-N	1	2	194.263	0.810	10	30		ACEELO
N#C[C@@H]1C[C@@H]2COCC[C@@H]2[NH2+]1	259597998	573036622	/nfs/dbraw/zinc/03/66/22/573036622.db2.gz	CPEULFXKPFFRQV-CSMHCCOUSA-N	1	2	152.197	0.277	10	30		ACEELO
N#C[C@H]([NH3+])CSc1cnccn1	82433497	573036932	/nfs/dbraw/zinc/03/69/32/573036932.db2.gz	ZFECSMSMQLTTBS-LURJTMIESA-N	1	2	180.236	0.420	10	30		ACEELO
C[C@]([NH3+])(C#N)CSc1cnccn1	82433514	573037008	/nfs/dbraw/zinc/03/70/08/573037008.db2.gz	QIMQEAQXUFCDLV-QMMMGPOBSA-N	1	2	194.263	0.810	10	30		ACEELO
N#CCCC/C(N)=[NH+]\O	104585167	573038907	/nfs/dbraw/zinc/03/89/07/573038907.db2.gz	OHZPCXGVGXBYHO-UHFFFAOYSA-N	1	2	127.147	0.427	10	30		ACEELO
N#C[C@@H]([NH3+])CSc1cnccn1	82433496	573039776	/nfs/dbraw/zinc/03/97/76/573039776.db2.gz	ZFECSMSMQLTTBS-ZCFIWIBFSA-N	1	2	180.236	0.420	10	30		ACEELO
COc1csc(C(N)=[NH+]N)c1	88032643	573042759	/nfs/dbraw/zinc/04/27/59/573042759.db2.gz	UJCRVGYRHKNXER-UHFFFAOYSA-N	1	2	171.225	0.336	10	30		ACEELO
CNC(=[NH+]N)c1cc(OC)cs1	88032614	573042994	/nfs/dbraw/zinc/04/29/94/573042994.db2.gz	UKENWWSQPORCGP-UHFFFAOYSA-N	1	2	185.252	0.596	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CCCF	88026438	573043137	/nfs/dbraw/zinc/04/31/37/573043137.db2.gz	YEXVPAPWQDJVNU-MRVPVSSYSA-N	1	2	171.219	0.143	10	30		ACEELO
CCNC(=[NH+]N)c1cc(OC)cs1	88032618	573043614	/nfs/dbraw/zinc/04/36/14/573043614.db2.gz	FMZGTTFPQHEHAW-UHFFFAOYSA-N	1	2	199.279	0.987	10	30		ACEELO
C=C=N[C@H](C)[NH3+]	104590625	573043900	/nfs/dbraw/zinc/04/39/00/573043900.db2.gz	AYLJSXKWLAHQBP-SCSAIBSYSA-N	1	2	84.122	0.147	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CCCF	88026439	573044489	/nfs/dbraw/zinc/04/44/89/573044489.db2.gz	YEXVPAPWQDJVNU-QMMMGPOBSA-N	1	2	171.219	0.143	10	30		ACEELO
CC1(CC[C@H]([NH3+])C#N)N=N1	104591897	573045022	/nfs/dbraw/zinc/04/50/22/573045022.db2.gz	GDOXUVVEECVSHR-YFKPBYRVSA-N	1	2	138.174	0.799	10	30		ACEELO
C=C=N[C@@H](C)[NH3+]	104590622	573045684	/nfs/dbraw/zinc/04/56/84/573045684.db2.gz	AYLJSXKWLAHQBP-BYPYZUCNSA-N	1	2	84.122	0.147	10	30		ACEELO
[NH3+]/C=C/CC=O	104590840	573045718	/nfs/dbraw/zinc/04/57/18/573045718.db2.gz	ZQTUIQYQQKSGEY-HNQUOIGGSA-N	1	2	85.106	0.048	10	30		ACEELO
C#CCCC/C(N)=[NH+]/O	104590222	573046297	/nfs/dbraw/zinc/04/62/97/573046297.db2.gz	GHVWRNNFGYVYTP-UHFFFAOYSA-N	1	2	126.159	0.536	10	30		ACEELO
N/C(CCCF)=[NH+]\O	88025202	573046628	/nfs/dbraw/zinc/04/66/28/573046628.db2.gz	CZSOYUHBAQNLRE-UHFFFAOYSA-N	1	2	120.127	0.483	10	30		ACEELO
C=C1[C@@H]([C@@H]([NH3+])C#N)C1(F)F	104588814	573047632	/nfs/dbraw/zinc/04/76/32/573047632.db2.gz	KVGJLVUNMNMPCH-WHFBIAKZSA-N	1	2	144.124	0.659	10	30		ACEELO
CC1(CC[C@@H]([NH3+])C#N)N=N1	104591899	573047854	/nfs/dbraw/zinc/04/78/54/573047854.db2.gz	GDOXUVVEECVSHR-RXMQYKEDSA-N	1	2	138.174	0.799	10	30		ACEELO
N[NH+]=CNCOC(=O)C1CCCCC1	308233929	573048325	/nfs/dbraw/zinc/04/83/25/573048325.db2.gz	SFJNWAFCWYHZHZ-UHFFFAOYSA-N	1	2	199.254	0.559	10	30		ACEELO
CC1(C)[NH2+][C@@H](/C=N/O)C(C)(C)N1O	238258762	573048733	/nfs/dbraw/zinc/04/87/33/573048733.db2.gz	GRLHFHFZTHSXNC-HOITVRGQSA-N	1	2	187.243	0.624	10	30		ACEELO
C[C@@]([NH3+])(C#N)CO[C@@H]1CCOC1	82455230	573049643	/nfs/dbraw/zinc/04/96/43/573049643.db2.gz	XLMHFLKVRMALFI-HTQZYQBOSA-N	1	2	170.212	0.033	10	30		ACEELO
C[C@@]([NH3+])(C#N)CO[C@H]1CCOC1	82455232	573050372	/nfs/dbraw/zinc/05/03/72/573050372.db2.gz	XLMHFLKVRMALFI-JGVFFNPUSA-N	1	2	170.212	0.033	10	30		ACEELO
C=CCO[C@H](C)C[NH2+]CC(=O)OC	308205450	573050618	/nfs/dbraw/zinc/05/06/18/573050618.db2.gz	YMAQBZDZDUAMFO-MRVPVSSYSA-N	1	2	187.239	0.340	10	30		ACEELO
C[C@]([NH3+])(C#N)CO[C@H]1CCOC1	82455231	573050745	/nfs/dbraw/zinc/05/07/45/573050745.db2.gz	XLMHFLKVRMALFI-YUMQZZPRSA-N	1	2	170.212	0.033	10	30		ACEELO
C[C@H]1C[C@]1([NH3+])C#N	104596590	573052156	/nfs/dbraw/zinc/05/21/56/573052156.db2.gz	HMXPFNGLWZZLHO-WHFBIAKZSA-N	1	2	96.133	0.247	10	30		ACEELO
C=CC[N@@H+](C)[C@@H](COC)C(=O)OC	308249993	573052761	/nfs/dbraw/zinc/05/27/61/573052761.db2.gz	FBFKTWSQWOMTEM-QMMMGPOBSA-N	1	2	187.239	0.292	10	30		ACEELO
C=CC[N@H+](C)[C@@H](COC)C(=O)OC	308249993	573052767	/nfs/dbraw/zinc/05/27/67/573052767.db2.gz	FBFKTWSQWOMTEM-QMMMGPOBSA-N	1	2	187.239	0.292	10	30		ACEELO
C/C=C/[C@H]([NH3+])C#N	104592241	573053195	/nfs/dbraw/zinc/05/31/95/573053195.db2.gz	UDBVZFBXPKOLMJ-HRJJCQLASA-N	1	2	96.133	0.413	10	30		ACEELO
C=CC[N@@H+](C)[C@H](COC)C(=O)OC	308249992	573053575	/nfs/dbraw/zinc/05/35/75/573053575.db2.gz	FBFKTWSQWOMTEM-MRVPVSSYSA-N	1	2	187.239	0.292	10	30		ACEELO
C=CC[N@H+](C)[C@H](COC)C(=O)OC	308249992	573053580	/nfs/dbraw/zinc/05/35/80/573053580.db2.gz	FBFKTWSQWOMTEM-MRVPVSSYSA-N	1	2	187.239	0.292	10	30		ACEELO
C/C=C/[C@@H]([NH3+])C#N	104592242	573054113	/nfs/dbraw/zinc/05/41/13/573054113.db2.gz	UDBVZFBXPKOLMJ-WVSAJJKCSA-N	1	2	96.133	0.413	10	30		ACEELO
C[C@@H](C[NH2+]Cc1ccon1)/C(N)=N/O	88053713	573056736	/nfs/dbraw/zinc/05/67/36/573056736.db2.gz	QNWOGJKJHMFKLL-LURJTMIESA-N	1	2	198.226	0.147	10	30		ACEELO
C=CCOC[C@@H]([NH3+])C#N	104601809	573057399	/nfs/dbraw/zinc/05/73/99/573057399.db2.gz	JKVULFXCDZYPER-LURJTMIESA-N	1	2	126.159	0.040	10	30		ACEELO
C=CCOC[C@H]([NH3+])C#N	104601806	573059233	/nfs/dbraw/zinc/05/92/33/573059233.db2.gz	JKVULFXCDZYPER-ZCFIWIBFSA-N	1	2	126.159	0.040	10	30		ACEELO
CCn1nc(C#N)c2c1C[NH2+]C2	258474752	573061232	/nfs/dbraw/zinc/06/12/32/573061232.db2.gz	IQPGQIXAXXILTL-UHFFFAOYSA-N	1	2	162.196	0.378	10	30		ACEELO
C#Cc1c[nH+]c(N)c(C)c1	209750177	573067836	/nfs/dbraw/zinc/06/78/36/573067836.db2.gz	GRKVWBAUJOWHCM-UHFFFAOYSA-N	1	2	132.166	0.954	10	30		ACEELO
C#Cc1ccc(C)c(N)[nH+]1	209758066	573069293	/nfs/dbraw/zinc/06/92/93/573069293.db2.gz	OVPWMNQUALCXBL-UHFFFAOYSA-N	1	2	132.166	0.954	10	30		ACEELO
C=CC[NH2+]N(CC)CCOCCO	308247201	573074991	/nfs/dbraw/zinc/07/49/91/573074991.db2.gz	XFQZIDALRPOOPY-UHFFFAOYSA-N	1	2	188.271	0.008	10	30		ACEELO
C[C@@]([NH3+])(C#N)CN1C[C@@H]2CC[C@H](C1)O2	85541205	573075557	/nfs/dbraw/zinc/07/55/57/573075557.db2.gz	MWRNQNSZGPGGHY-KXUCPTDWSA-N	1	2	195.266	0.091	10	30		ACEELO
CCNC(=O)C[N@H+](C)[C@H](CC)CC#N	49726676	573075586	/nfs/dbraw/zinc/07/55/86/573075586.db2.gz	SZRKXRZPCDLARA-SECBINFHSA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)C[N@@H+](C)[C@H](CC)CC#N	49726676	573075592	/nfs/dbraw/zinc/07/55/92/573075592.db2.gz	SZRKXRZPCDLARA-SECBINFHSA-N	1	2	197.282	0.747	10	30		ACEELO
C#CC[N@H+](CC(=O)OC)[C@@H](C)CC	308250984	573077282	/nfs/dbraw/zinc/07/72/82/573077282.db2.gz	AZBIDFALPMCNNT-VIFPVBQESA-N	1	2	183.251	0.893	10	30		ACEELO
C#CC[N@@H+](CC(=O)OC)[C@@H](C)CC	308250984	573077290	/nfs/dbraw/zinc/07/72/90/573077290.db2.gz	AZBIDFALPMCNNT-VIFPVBQESA-N	1	2	183.251	0.893	10	30		ACEELO
CCNC(=O)C[N@H+](C)[C@@H](CC)CC#N	49726674	573077494	/nfs/dbraw/zinc/07/74/94/573077494.db2.gz	SZRKXRZPCDLARA-VIFPVBQESA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)C[N@@H+](C)[C@@H](CC)CC#N	49726674	573077500	/nfs/dbraw/zinc/07/75/00/573077500.db2.gz	SZRKXRZPCDLARA-VIFPVBQESA-N	1	2	197.282	0.747	10	30		ACEELO
C[C@]([NH3+])(C#N)CN1C[C@@H]2CC[C@H](C1)O2	85541203	573077967	/nfs/dbraw/zinc/07/79/67/573077967.db2.gz	MWRNQNSZGPGGHY-AEJSXWLSSA-N	1	2	195.266	0.091	10	30		ACEELO
COC[C@H](C)C(C)=[NH+]n1cncn1	308490590	573078309	/nfs/dbraw/zinc/07/83/09/573078309.db2.gz	RAHVXXKCODKDIT-ZETCQYMHSA-N	1	2	182.227	0.785	10	30		ACEELO
CC1(C)[C@H]2C[NH2+][C@H](C#N)[C@H]21	104618209	573078358	/nfs/dbraw/zinc/07/83/58/573078358.db2.gz	ZLISHYOBWCRHFE-XVMARJQXSA-N	1	2	136.198	0.754	10	30		ACEELO
C[C@@H]1C[N@H+](CC=O)CCS1	123587407	573083338	/nfs/dbraw/zinc/08/33/38/573083338.db2.gz	IQNJBVHWIXHWNN-SSDOTTSWSA-N	1	2	159.254	0.623	10	30		ACEELO
C[C@@H]1C[N@@H+](CC=O)CCS1	123587407	573083343	/nfs/dbraw/zinc/08/33/43/573083343.db2.gz	IQNJBVHWIXHWNN-SSDOTTSWSA-N	1	2	159.254	0.623	10	30		ACEELO
C#CC[NH2+][C@H](C)c1nc(CC)no1	308252592	573086361	/nfs/dbraw/zinc/08/63/61/573086361.db2.gz	GOFVWKRRCNZKLM-SSDOTTSWSA-N	1	2	179.223	0.916	10	30		ACEELO
C[C@@]1(CC#N)[NH2+]CCS1	104625170	573088505	/nfs/dbraw/zinc/08/85/05/573088505.db2.gz	ZNRSUCYZTRVULR-ZCFIWIBFSA-N	1	2	142.227	0.953	10	30		ACEELO
CNC=C(C[NH+]1CCOCC1)C(C)=O	308260023	573088632	/nfs/dbraw/zinc/08/86/32/573088632.db2.gz	ICHFQQYSRVNQLK-JXMROGBWSA-N	1	2	198.266	0.011	10	30		ACEELO
CC(C)C[N@H+](CCC#N)[C@@H](C)C(N)=O	49800829	573088942	/nfs/dbraw/zinc/08/89/42/573088942.db2.gz	JLTXKVHIXDVRMO-VIFPVBQESA-N	1	2	197.282	0.732	10	30		ACEELO
CC(C)C[N@@H+](CCC#N)[C@@H](C)C(N)=O	49800829	573088946	/nfs/dbraw/zinc/08/89/46/573088946.db2.gz	JLTXKVHIXDVRMO-VIFPVBQESA-N	1	2	197.282	0.732	10	30		ACEELO
OCC/[NH+]=C/c1ccc[nH]1	104624828	573089116	/nfs/dbraw/zinc/08/91/16/573089116.db2.gz	KTOPMYCBVGQQDY-SOFGYWHQSA-N	1	2	138.170	0.426	10	30		ACEELO
CC(C)C[N@@H+](CCC#N)[C@H](C)C(N)=O	49800830	573089889	/nfs/dbraw/zinc/08/98/89/573089889.db2.gz	JLTXKVHIXDVRMO-SECBINFHSA-N	1	2	197.282	0.732	10	30		ACEELO
CC(C)C[N@H+](CCC#N)[C@H](C)C(N)=O	49800830	573089881	/nfs/dbraw/zinc/08/98/81/573089881.db2.gz	JLTXKVHIXDVRMO-SECBINFHSA-N	1	2	197.282	0.732	10	30		ACEELO
C#C[C@H](COC)[NH2+]Cc1cnc[nH]1	308219368	573089931	/nfs/dbraw/zinc/08/99/31/573089931.db2.gz	BRWIGPQNEHWUJI-MRVPVSSYSA-N	1	2	179.223	0.148	10	30		ACEELO
N#C[C@@H]([NH3+])CSc1ccncn1	82535938	573090604	/nfs/dbraw/zinc/09/06/04/573090604.db2.gz	ONKLWOBFXMLBOK-ZCFIWIBFSA-N	1	2	180.236	0.420	10	30		ACEELO
CN/C(=[NH+]/C)c1ccco1	104624369	573090872	/nfs/dbraw/zinc/09/08/72/573090872.db2.gz	CSXPDGNCEPKWLH-UHFFFAOYSA-N	1	2	138.170	0.875	10	30		ACEELO
C[C@]([NH3+])(C#N)CSc1ccncn1	82535970	573091575	/nfs/dbraw/zinc/09/15/75/573091575.db2.gz	DHIKTJVJXBGCMZ-QMMMGPOBSA-N	1	2	194.263	0.810	10	30		ACEELO
C[C@]1(/C=N/O)[NH2+]CCS1	104625258	573091845	/nfs/dbraw/zinc/09/18/45/573091845.db2.gz	KHHQHVUFFNIZPE-JFOSTXJFSA-N	1	2	146.215	0.499	10	30		ACEELO
N#C[C@H]([NH3+])CSc1ccncn1	82535940	573091963	/nfs/dbraw/zinc/09/19/63/573091963.db2.gz	ONKLWOBFXMLBOK-LURJTMIESA-N	1	2	180.236	0.420	10	30		ACEELO
C[C@@]([NH3+])(C#N)CSc1ccncn1	82535971	573093135	/nfs/dbraw/zinc/09/31/35/573093135.db2.gz	DHIKTJVJXBGCMZ-MRVPVSSYSA-N	1	2	194.263	0.810	10	30		ACEELO
C[N@@H+]1CCc2cc(C#N)c(=O)[nH]c2C1	259600478	573093310	/nfs/dbraw/zinc/09/33/10/573093310.db2.gz	FGSWKSDTBYMJDI-UHFFFAOYSA-N	1	2	189.218	0.647	10	30		ACEELO
C[N@H+]1CCc2cc(C#N)c(=O)[nH]c2C1	259600478	573093312	/nfs/dbraw/zinc/09/33/12/573093312.db2.gz	FGSWKSDTBYMJDI-UHFFFAOYSA-N	1	2	189.218	0.647	10	30		ACEELO
C[NH+](C)[C@@H](C=O)c1cc[nH]c1	259327579	573095058	/nfs/dbraw/zinc/09/50/58/573095058.db2.gz	DTFQOLBXROXDOV-QMMMGPOBSA-N	1	2	152.197	0.816	10	30		ACEELO
C=CCCCC[NH2+]N[C@H](C)C(N)=O	308256242	573095304	/nfs/dbraw/zinc/09/53/04/573095304.db2.gz	KRQWZDQKOAOYAW-MRVPVSSYSA-N	1	2	185.271	0.311	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC1CCOCC1	82544514	573095340	/nfs/dbraw/zinc/09/53/40/573095340.db2.gz	YIHQYWBDYYBSJN-QMMMGPOBSA-N	1	2	168.240	0.915	10	30		ACEELO
CCC/C(NC)=[NH+]\O	104631532	573095347	/nfs/dbraw/zinc/09/53/47/573095347.db2.gz	AHBPRXMWQSMZJA-UHFFFAOYSA-N	1	2	116.164	0.794	10	30		ACEELO
C[C@H](C#N)[NH2+]CC1CCOCC1	82544515	573095797	/nfs/dbraw/zinc/09/57/97/573095797.db2.gz	YIHQYWBDYYBSJN-MRVPVSSYSA-N	1	2	168.240	0.915	10	30		ACEELO
N#CC[NH2+]CC1CCOCC1	82544530	573095811	/nfs/dbraw/zinc/09/58/11/573095811.db2.gz	YMNKXRYMJPIDKK-UHFFFAOYSA-N	1	2	154.213	0.526	10	30		ACEELO
CC(C)[N@@H+](CC#N)[C@H](C)CC(N)=O	308255982	573096110	/nfs/dbraw/zinc/09/61/10/573096110.db2.gz	KNJTUHNUCJEJEA-MRVPVSSYSA-N	1	2	183.255	0.484	10	30		ACEELO
CC(C)[N@H+](CC#N)[C@H](C)CC(N)=O	308255982	573096103	/nfs/dbraw/zinc/09/61/03/573096103.db2.gz	KNJTUHNUCJEJEA-MRVPVSSYSA-N	1	2	183.255	0.484	10	30		ACEELO
CCN/C(C)=[NH+]/O	104631503	573096192	/nfs/dbraw/zinc/09/61/92/573096192.db2.gz	IIQOAUOKVGDNIG-UHFFFAOYSA-N	1	2	102.137	0.404	10	30		ACEELO
CC/C(NC)=[NH+]\O	104629803	573096612	/nfs/dbraw/zinc/09/66/12/573096612.db2.gz	HESVKWCQJMDCBE-UHFFFAOYSA-N	1	2	102.137	0.404	10	30		ACEELO
CC(C)[N@H+](CC#N)[C@@H](C)CC(N)=O	308255983	573097279	/nfs/dbraw/zinc/09/72/79/573097279.db2.gz	KNJTUHNUCJEJEA-QMMMGPOBSA-N	1	2	183.255	0.484	10	30		ACEELO
CC(C)[N@@H+](CC#N)[C@@H](C)CC(N)=O	308255983	573097281	/nfs/dbraw/zinc/09/72/81/573097281.db2.gz	KNJTUHNUCJEJEA-QMMMGPOBSA-N	1	2	183.255	0.484	10	30		ACEELO
C#CCN(CC#C)Cc1c[nH+]c[nH]1	308255647	573097734	/nfs/dbraw/zinc/09/77/34/573097734.db2.gz	IZQCFAKMZRYSDO-UHFFFAOYSA-N	1	2	173.219	0.478	10	30		ACEELO
C#CCN(CC#C)Cc1c[nH]c[nH+]1	308255647	573097739	/nfs/dbraw/zinc/09/77/39/573097739.db2.gz	IZQCFAKMZRYSDO-UHFFFAOYSA-N	1	2	173.219	0.478	10	30		ACEELO
C[NH+](C)[C@H](C=O)c1cc[nH]c1	259327575	573097761	/nfs/dbraw/zinc/09/77/61/573097761.db2.gz	DTFQOLBXROXDOV-MRVPVSSYSA-N	1	2	152.197	0.816	10	30		ACEELO
C[C@H]1CC([NH3+])C(=O)C1=O	104632293	573097979	/nfs/dbraw/zinc/09/79/79/573097979.db2.gz	HZUPQIRHYWKRTB-VKHMYHEASA-N	1	2	127.143	0.324	10	30		ACEELO
C[C@@H]1CC([NH3+])C(=O)C1=O	104632289	573098777	/nfs/dbraw/zinc/09/87/77/573098777.db2.gz	HZUPQIRHYWKRTB-GSVOUGTGSA-N	1	2	127.143	0.324	10	30		ACEELO
C=C(C)CNN=Cc1c[nH+]cn1C	308254967	573099218	/nfs/dbraw/zinc/09/92/18/573099218.db2.gz	INPKFPRHVWGAQN-UHFFFAOYSA-N	1	2	178.239	0.920	10	30		ACEELO
N#CCCCC/C(N)=[NH+]\O	104633764	573099226	/nfs/dbraw/zinc/09/92/26/573099226.db2.gz	GWJIOHYIZZNSMJ-UHFFFAOYSA-N	1	2	141.174	0.817	10	30		ACEELO
C#CCOCC[NH2+]Cc1ccn[nH]1	308257152	573105255	/nfs/dbraw/zinc/10/52/55/573105255.db2.gz	KFWMAEHTSUTPCM-UHFFFAOYSA-N	1	2	179.223	0.149	10	30		ACEELO
N#C[C@H]([NH3+])Cc1cccc2c1OCO2	259600528	573106465	/nfs/dbraw/zinc/10/64/65/573106465.db2.gz	GAVCBRYPIRGPDR-MRVPVSSYSA-N	1	2	190.202	0.809	10	30		ACEELO
C[NH2+][C@H](C#N)[C@H]1CCCOC1	82581415	573107259	/nfs/dbraw/zinc/10/72/59/573107259.db2.gz	GBKZQFMKRQLREW-JGVFFNPUSA-N	1	2	154.213	0.525	10	30		ACEELO
C[NH+](C)[C@H](C#N)[C@H]1CCCOC1	82581816	573107409	/nfs/dbraw/zinc/10/74/09/573107409.db2.gz	WPTKYZRAQWPPHU-DTWKUNHWSA-N	1	2	168.240	0.867	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1cccc2c1OCO2	259600531	573108126	/nfs/dbraw/zinc/10/81/26/573108126.db2.gz	GAVCBRYPIRGPDR-QMMMGPOBSA-N	1	2	190.202	0.809	10	30		ACEELO
C[NH+](C)[C@@H](C#N)[C@@H]1CCCOC1	82581813	573108194	/nfs/dbraw/zinc/10/81/94/573108194.db2.gz	WPTKYZRAQWPPHU-BDAKNGLRSA-N	1	2	168.240	0.867	10	30		ACEELO
CC[NH2+][C@@H](C#N)[C@H]1CCCOC1	82581418	573108266	/nfs/dbraw/zinc/10/82/66/573108266.db2.gz	NHTLDZDPSIKVFS-IUCAKERBSA-N	1	2	168.240	0.915	10	30		ACEELO
C[NH+](C)[C@H](C#N)[C@@H]1CCCOC1	82581814	573108634	/nfs/dbraw/zinc/10/86/34/573108634.db2.gz	WPTKYZRAQWPPHU-RKDXNWHRSA-N	1	2	168.240	0.867	10	30		ACEELO
CCOC[C@@]([NH3+])(C#N)CC	104642131	573109173	/nfs/dbraw/zinc/10/91/73/573109173.db2.gz	VEGKVLWXBAFPBE-ZETCQYMHSA-N	1	2	142.202	0.654	10	30		ACEELO
C[NH2+][C@@H](C#N)[C@H]1CCCOC1	82581414	573108931	/nfs/dbraw/zinc/10/89/31/573108931.db2.gz	GBKZQFMKRQLREW-YUMQZZPRSA-N	1	2	154.213	0.525	10	30		ACEELO
C[NH2+][C@@H](C#N)[C@@H]1CCCOC1	82581412	573109819	/nfs/dbraw/zinc/10/98/19/573109819.db2.gz	GBKZQFMKRQLREW-SFYZADRCSA-N	1	2	154.213	0.525	10	30		ACEELO
CC[NH2+][C@@H](C#N)[C@@H]1CCCOC1	82581416	573110471	/nfs/dbraw/zinc/11/04/71/573110471.db2.gz	NHTLDZDPSIKVFS-BDAKNGLRSA-N	1	2	168.240	0.915	10	30		ACEELO
C[NH+](C)[C@@H](C#N)[C@H]1CCCOC1	82581815	573110563	/nfs/dbraw/zinc/11/05/63/573110563.db2.gz	WPTKYZRAQWPPHU-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
CC[NH2+][C@H](C#N)[C@H]1CCCOC1	82581419	573110821	/nfs/dbraw/zinc/11/08/21/573110821.db2.gz	NHTLDZDPSIKVFS-DTWKUNHWSA-N	1	2	168.240	0.915	10	30		ACEELO
CC[NH2+][C@H](C#N)[C@@H]1CCCOC1	82581417	573111449	/nfs/dbraw/zinc/11/14/49/573111449.db2.gz	NHTLDZDPSIKVFS-RKDXNWHRSA-N	1	2	168.240	0.915	10	30		ACEELO
CCOC[C@]([NH3+])(C#N)CC	104642135	573111603	/nfs/dbraw/zinc/11/16/03/573111603.db2.gz	VEGKVLWXBAFPBE-SSDOTTSWSA-N	1	2	142.202	0.654	10	30		ACEELO
C[NH2+][C@H](C#N)[C@@H]1CCCOC1	82581413	573112241	/nfs/dbraw/zinc/11/22/41/573112241.db2.gz	GBKZQFMKRQLREW-HTQZYQBOSA-N	1	2	154.213	0.525	10	30		ACEELO
C=C[C@@H](C)[N@H+](C)Cc1nnnn1C	308264464	573112879	/nfs/dbraw/zinc/11/28/79/573112879.db2.gz	PCAOEUPZSAIVTR-SSDOTTSWSA-N	1	2	181.243	0.216	10	30		ACEELO
C=C[C@@H](C)[N@@H+](C)Cc1nnnn1C	308264464	573112884	/nfs/dbraw/zinc/11/28/84/573112884.db2.gz	PCAOEUPZSAIVTR-SSDOTTSWSA-N	1	2	181.243	0.216	10	30		ACEELO
CC(C)(S)[C@H]([NH3+])C#N	104647032	573112948	/nfs/dbraw/zinc/11/29/48/573112948.db2.gz	VSHMVOZULYHPFW-SCSAIBSYSA-N	1	2	130.216	0.546	10	30		ACEELO
N#C[C@@H]([NH3+])[C@@H]1CCCOC1	82584704	573114006	/nfs/dbraw/zinc/11/40/06/573114006.db2.gz	ZLNRAKOWIWCPNE-RNFRBKRXSA-N	1	2	140.186	0.264	10	30		ACEELO
N#C[C@@H]([NH3+])[C@H]1CCCOC1	82584703	573115307	/nfs/dbraw/zinc/11/53/07/573115307.db2.gz	ZLNRAKOWIWCPNE-NKWVEPMBSA-N	1	2	140.186	0.264	10	30		ACEELO
N#C[C@H]([NH3+])[C@H]1CCCOC1	82584705	573117888	/nfs/dbraw/zinc/11/78/88/573117888.db2.gz	ZLNRAKOWIWCPNE-BQBZGAKWSA-N	1	2	140.186	0.264	10	30		ACEELO
N#CCC[NH2+]CC(=O)NC1CCCC1	308502244	573119318	/nfs/dbraw/zinc/11/93/18/573119318.db2.gz	AQEIHAUHWKNEPD-UHFFFAOYSA-N	1	2	195.266	0.548	10	30		ACEELO
C[C@H](C#N)[C@H](C)NCC[NH+]1CCC1	308266795	573120469	/nfs/dbraw/zinc/12/04/69/573120469.db2.gz	QDQZGDFFMQSJJR-ZJUUUORDSA-N	1	2	181.283	0.830	10	30		ACEELO
CCNC(=[NH+]N)c1ccncc1Cl	85704968	573121044	/nfs/dbraw/zinc/12/10/44/573121044.db2.gz	YPLOPBCXADPTPK-UHFFFAOYSA-N	1	2	198.657	0.965	10	30		ACEELO
C[NH+]1CC(n2nccc2C#N)C1	221190035	573122110	/nfs/dbraw/zinc/12/21/10/573122110.db2.gz	ADXIVZBUEWDANV-UHFFFAOYSA-N	1	2	162.196	0.241	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@@H+]1C[C@H](C)C#N	88442184	573122663	/nfs/dbraw/zinc/12/26/63/573122663.db2.gz	UQYLHNBABNGTOX-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@H+]1C[C@H](C)C#N	88442184	573122668	/nfs/dbraw/zinc/12/26/68/573122668.db2.gz	UQYLHNBABNGTOX-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@@]([NH3+])(C#N)CC(=N)C#N	104653034	573124587	/nfs/dbraw/zinc/12/45/87/573124587.db2.gz	IMTFVNMRMRHVDL-LURJTMIESA-N	1	2	136.158	0.161	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@@H+]1[C@H](C)CC#N	88442187	573125388	/nfs/dbraw/zinc/12/53/88/573125388.db2.gz	ULULLALYJQIGCU-RKDXNWHRSA-N	1	2	195.266	0.499	10	30		ACEELO
C[C@]([NH3+])(C#N)CC(=N)C#N	104653029	573123767	/nfs/dbraw/zinc/12/37/67/573123767.db2.gz	IMTFVNMRMRHVDL-ZCFIWIBFSA-N	1	2	136.158	0.161	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@H+]1[C@H](C)CC#N	88442187	573125392	/nfs/dbraw/zinc/12/53/92/573125392.db2.gz	ULULLALYJQIGCU-RKDXNWHRSA-N	1	2	195.266	0.499	10	30		ACEELO
C[C@H]1CC[C@H](CO)C[N@H+]1[C@H](C)C#N	688715527	573124467	/nfs/dbraw/zinc/12/44/67/573124467.db2.gz	FKZGXGRINDIPAN-AEJSXWLSSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H]1CC[C@H](CO)C[N@@H+]1[C@H](C)C#N	688715527	573124473	/nfs/dbraw/zinc/12/44/73/573124473.db2.gz	FKZGXGRINDIPAN-AEJSXWLSSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@@H+]1C[C@H](CO)CC[C@H]1C	688715533	573124564	/nfs/dbraw/zinc/12/45/64/573124564.db2.gz	FKZGXGRINDIPAN-OPRDCNLKSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@H+]1C[C@H](CO)CC[C@H]1C	688715533	573124570	/nfs/dbraw/zinc/12/45/70/573124570.db2.gz	FKZGXGRINDIPAN-OPRDCNLKSA-N	1	2	182.267	0.991	10	30		ACEELO
C[NH+]1CC(n2ccnc2C#N)C1	221189640	573124869	/nfs/dbraw/zinc/12/48/69/573124869.db2.gz	CEKDEVGFXNKRBQ-UHFFFAOYSA-N	1	2	162.196	0.241	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@@H+]1C[C@@H](C)C#N	88442185	573125336	/nfs/dbraw/zinc/12/53/36/573125336.db2.gz	UQYLHNBABNGTOX-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@H+]1C[C@@H](C)C#N	88442185	573125343	/nfs/dbraw/zinc/12/53/43/573125343.db2.gz	UQYLHNBABNGTOX-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
C=C(CC)[C@H]([NH3+])C#N	104652990	573126172	/nfs/dbraw/zinc/12/61/72/573126172.db2.gz	FJAQQQDAQRGHQF-ZCFIWIBFSA-N	1	2	110.160	0.803	10	30		ACEELO
N#CC[C@@H]1COC[C@H]2CCC[N@H+]12	259601339	573126620	/nfs/dbraw/zinc/12/66/20/573126620.db2.gz	GPNGHNCUZAQADW-RKDXNWHRSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CC[C@@H]1COC[C@H]2CCC[N@@H+]12	259601339	573126625	/nfs/dbraw/zinc/12/66/25/573126625.db2.gz	GPNGHNCUZAQADW-RKDXNWHRSA-N	1	2	166.224	0.763	10	30		ACEELO
C[NH+]1CC(n2cc(C#N)cn2)C1	221189953	573126644	/nfs/dbraw/zinc/12/66/44/573126644.db2.gz	OMYREGLYCGEKLX-UHFFFAOYSA-N	1	2	162.196	0.241	10	30		ACEELO
C[NH+]1CC(n2cncc2C#N)C1	221189714	573126842	/nfs/dbraw/zinc/12/68/42/573126842.db2.gz	NDEBBBOGMALNKA-UHFFFAOYSA-N	1	2	162.196	0.241	10	30		ACEELO
Cn1c(C#N)cc2c[nH+]cnc21	259335464	573127383	/nfs/dbraw/zinc/12/73/83/573127383.db2.gz	LHLGULQRNKKURR-UHFFFAOYSA-N	1	2	158.164	0.840	10	30		ACEELO
N#CC[C@H]1COC[C@H]2CCC[N@H+]12	259601330	573127411	/nfs/dbraw/zinc/12/74/11/573127411.db2.gz	GPNGHNCUZAQADW-BDAKNGLRSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CC[C@H]1COC[C@H]2CCC[N@@H+]12	259601330	573127423	/nfs/dbraw/zinc/12/74/23/573127423.db2.gz	GPNGHNCUZAQADW-BDAKNGLRSA-N	1	2	166.224	0.763	10	30		ACEELO
C/C(=N\O)C(=O)C(C)(C)[NH3+]	104653556	573127523	/nfs/dbraw/zinc/12/75/23/573127523.db2.gz	MQPJGCLLWHEYQL-XBXARRHUSA-N	1	2	144.174	0.143	10	30		ACEELO
N#CC[C@H]1COC[C@@H]2CCC[N@H+]12	259601337	573127864	/nfs/dbraw/zinc/12/78/64/573127864.db2.gz	GPNGHNCUZAQADW-IUCAKERBSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CC[C@H]1COC[C@@H]2CCC[N@@H+]12	259601337	573127872	/nfs/dbraw/zinc/12/78/72/573127872.db2.gz	GPNGHNCUZAQADW-IUCAKERBSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CC[C@@H]1COC[C@@H]2CCC[N@@H+]21	259601334	573128020	/nfs/dbraw/zinc/12/80/20/573128020.db2.gz	GPNGHNCUZAQADW-DTWKUNHWSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CC[C@@H]1COC[C@@H]2CCC[N@H+]21	259601334	573128024	/nfs/dbraw/zinc/12/80/24/573128024.db2.gz	GPNGHNCUZAQADW-DTWKUNHWSA-N	1	2	166.224	0.763	10	30		ACEELO
CCC(=O)N[C@H](C#N)Cc1c[nH+]c[nH]1	259601389	573128950	/nfs/dbraw/zinc/12/89/50/573128950.db2.gz	HVYMMROREYGVMJ-ZETCQYMHSA-N	1	2	192.222	0.371	10	30		ACEELO
CCC(=O)N[C@H](C#N)Cc1c[nH]c[nH+]1	259601389	573128958	/nfs/dbraw/zinc/12/89/58/573128958.db2.gz	HVYMMROREYGVMJ-ZETCQYMHSA-N	1	2	192.222	0.371	10	30		ACEELO
CC[C@@H]1C[C@@H]1/C(N)=[NH+]/O	104656206	573130198	/nfs/dbraw/zinc/13/01/98/573130198.db2.gz	XXFVALCZBZSCKN-UHNVWZDZSA-N	1	2	128.175	0.779	10	30		ACEELO
CCC(=O)N[C@@H](C#N)Cc1c[nH+]c[nH]1	259601386	573130778	/nfs/dbraw/zinc/13/07/78/573130778.db2.gz	HVYMMROREYGVMJ-SSDOTTSWSA-N	1	2	192.222	0.371	10	30		ACEELO
CCC(=O)N[C@@H](C#N)Cc1c[nH]c[nH+]1	259601386	573130782	/nfs/dbraw/zinc/13/07/82/573130782.db2.gz	HVYMMROREYGVMJ-SSDOTTSWSA-N	1	2	192.222	0.371	10	30		ACEELO
C[N@H+](CCC#N)C[C@H]1CCOCO1	308272445	573130835	/nfs/dbraw/zinc/13/08/35/573130835.db2.gz	SVPUBHQFQPDFJA-SECBINFHSA-N	1	2	184.239	0.595	10	30		ACEELO
C[N@@H+](CCC#N)C[C@H]1CCOCO1	308272445	573130838	/nfs/dbraw/zinc/13/08/38/573130838.db2.gz	SVPUBHQFQPDFJA-SECBINFHSA-N	1	2	184.239	0.595	10	30		ACEELO
CC[C@H]1C[C@@H]1/C(N)=[NH+]/O	104656210	573131084	/nfs/dbraw/zinc/13/10/84/573131084.db2.gz	XXFVALCZBZSCKN-WHFBIAKZSA-N	1	2	128.175	0.779	10	30		ACEELO
C[N@H+](CCC#N)C[C@@H]1CCOCO1	308272446	573131351	/nfs/dbraw/zinc/13/13/51/573131351.db2.gz	SVPUBHQFQPDFJA-VIFPVBQESA-N	1	2	184.239	0.595	10	30		ACEELO
C[N@@H+](CCC#N)C[C@@H]1CCOCO1	308272446	573131354	/nfs/dbraw/zinc/13/13/54/573131354.db2.gz	SVPUBHQFQPDFJA-VIFPVBQESA-N	1	2	184.239	0.595	10	30		ACEELO
CC[C@H]1C[C@H]1/C(N)=[NH+]/O	104656219	573131497	/nfs/dbraw/zinc/13/14/97/573131497.db2.gz	XXFVALCZBZSCKN-CRCLSJGQSA-N	1	2	128.175	0.779	10	30		ACEELO
CC[C@@H]1C[C@H]1/C(N)=[NH+]/O	104656214	573132317	/nfs/dbraw/zinc/13/23/17/573132317.db2.gz	XXFVALCZBZSCKN-RFZPGFLSSA-N	1	2	128.175	0.779	10	30		ACEELO
C=CC(=O)C(C)(C)[NH+]1CCOCC1	85741788	573133851	/nfs/dbraw/zinc/13/38/51/573133851.db2.gz	UEPSULAQEXSJAC-UHFFFAOYSA-N	1	2	183.251	0.852	10	30		ACEELO
C#CC[NH+]1CCN(C(=O)OC)CC1	114860442	573134802	/nfs/dbraw/zinc/13/48/02/573134802.db2.gz	DFNRDCIOVCROOB-UHFFFAOYSA-N	1	2	182.223	0.004	10	30		ACEELO
Cc1cnc(N)c([C@@H]([NH3+])CC#N)c1	104661216	573135846	/nfs/dbraw/zinc/13/58/46/573135846.db2.gz	ICOCHXMMWLTSPO-QMMMGPOBSA-N	1	2	176.223	0.886	10	30		ACEELO
N#CC[C@H]([NH3+])c1cccc(CO)n1	104660365	573136412	/nfs/dbraw/zinc/13/64/12/573136412.db2.gz	HYQSXXQCPBEOQE-QMMMGPOBSA-N	1	2	177.207	0.487	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccc(C#N)cn1	104661559	573136607	/nfs/dbraw/zinc/13/66/07/573136607.db2.gz	JNGNVFHSMPWPKH-QMMMGPOBSA-N	1	2	172.191	0.867	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cc([N+](=O)[O-])c[nH]1	104660806	573139510	/nfs/dbraw/zinc/13/95/10/573139510.db2.gz	LEGUAZVWJJPPCN-ZCFIWIBFSA-N	1	2	180.167	0.836	10	30		ACEELO
N#CC[C@H]([NH3+])c1cnccn1	104659943	573140176	/nfs/dbraw/zinc/14/01/76/573140176.db2.gz	IDIMEQFGHADGJX-LURJTMIESA-N	1	2	148.169	0.390	10	30		ACEELO
N#CC[C@H]([NH3+])c1cc(CO)ccn1	104664027	573142081	/nfs/dbraw/zinc/14/20/81/573142081.db2.gz	ZAGXEZWIEDONID-QMMMGPOBSA-N	1	2	177.207	0.487	10	30		ACEELO
N#CC[C@H]([NH3+])c1cccc(N)n1	104665302	573142667	/nfs/dbraw/zinc/14/26/67/573142667.db2.gz	XNSLCOIRTJWBRG-LURJTMIESA-N	1	2	162.196	0.577	10	30		ACEELO
N#CC[C@@H]([NH3+])c1ccncc1N	104663807	573143253	/nfs/dbraw/zinc/14/32/53/573143253.db2.gz	FRFUHMDEZIWGNJ-SSDOTTSWSA-N	1	2	162.196	0.577	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccncc1N	104663811	573143467	/nfs/dbraw/zinc/14/34/67/573143467.db2.gz	FRFUHMDEZIWGNJ-ZETCQYMHSA-N	1	2	162.196	0.577	10	30		ACEELO
N#CCC[NH2+]CC(=O)Nc1ccon1	308502777	573144731	/nfs/dbraw/zinc/14/47/31/573144731.db2.gz	BEZXBLJOIFMKRN-UHFFFAOYSA-N	1	2	194.194	0.116	10	30		ACEELO
C#CCC(=O)N[C@@H](C)c1[nH]cc[nH+]1	235498260	573145198	/nfs/dbraw/zinc/14/51/98/573145198.db2.gz	QPQXJPHWXJEAEU-ZETCQYMHSA-N	1	2	177.207	0.610	10	30		ACEELO
CC(C)C(=[NH2+])NC#N	82664232	573147170	/nfs/dbraw/zinc/14/71/70/573147170.db2.gz	AYAKJWABHUBIIX-UHFFFAOYSA-N	1	2	111.148	0.481	10	30		ACEELO
N#CC[C@H]([NH3+])c1cncc(C#N)c1	104664846	573147250	/nfs/dbraw/zinc/14/72/50/573147250.db2.gz	BNZKILXZHXQWKA-VIFPVBQESA-N	1	2	172.191	0.867	10	30		ACEELO
C=C[C@H](C)[NH2+]N1CCOCC1	235511200	573147901	/nfs/dbraw/zinc/14/79/01/573147901.db2.gz	GKXXQNCFMLYWNY-QMMMGPOBSA-N	1	2	156.229	0.398	10	30		ACEELO
CC#CCC[NH2+]C(C)(C)C(=O)OC	308287978	573150401	/nfs/dbraw/zinc/15/04/01/573150401.db2.gz	BSBHKCGIQUCQTD-UHFFFAOYSA-N	1	2	183.251	0.941	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cccc(C=O)n1	104667530	573153347	/nfs/dbraw/zinc/15/33/47/573153347.db2.gz	SGLWGBWXEBVJIE-MRVPVSSYSA-N	1	2	175.191	0.808	10	30		ACEELO
N#CC[C@H]([NH3+])c1cccc(C=O)n1	104667533	573153421	/nfs/dbraw/zinc/15/34/21/573153421.db2.gz	SGLWGBWXEBVJIE-QMMMGPOBSA-N	1	2	175.191	0.808	10	30		ACEELO
CC(C)CN1CC[NH2+]C[C@H]1C#N	85803992	573156984	/nfs/dbraw/zinc/15/69/84/573156984.db2.gz	ACLULGVDGMNHMO-SECBINFHSA-N	1	2	167.256	0.440	10	30		ACEELO
C#C[C@H](COC)[NH2+]Cc1cc[nH]n1	308282446	573153723	/nfs/dbraw/zinc/15/37/23/573153723.db2.gz	YLLPJUBKUVYYRO-MRVPVSSYSA-N	1	2	179.223	0.148	10	30		ACEELO
C[C@H](C#N)C[NH2+]Cc1cnc(N)s1	308283457	573153673	/nfs/dbraw/zinc/15/36/73/573153673.db2.gz	XUUWKCZPXZCGHT-ZCFIWIBFSA-N	1	2	196.279	0.975	10	30		ACEELO
C=CC(=O)[C@@H]1C[N@H+](C)CCO1	85792752	573153687	/nfs/dbraw/zinc/15/36/87/573153687.db2.gz	WISYMHVYDRHONT-QMMMGPOBSA-N	1	2	155.197	0.072	10	30		ACEELO
C=CC(=O)[C@@H]1C[N@@H+](C)CCO1	85792752	573153694	/nfs/dbraw/zinc/15/36/94/573153694.db2.gz	WISYMHVYDRHONT-QMMMGPOBSA-N	1	2	155.197	0.072	10	30		ACEELO
C[C@@H](C#N)C[NH2+]Cc1cnc(N)s1	308283456	573154019	/nfs/dbraw/zinc/15/40/19/573154019.db2.gz	XUUWKCZPXZCGHT-LURJTMIESA-N	1	2	196.279	0.975	10	30		ACEELO
C=CC(=O)[C@H]1C[N@H+](C)CCO1	85792754	573154655	/nfs/dbraw/zinc/15/46/55/573154655.db2.gz	WISYMHVYDRHONT-MRVPVSSYSA-N	1	2	155.197	0.072	10	30		ACEELO
C=CC(=O)[C@H]1C[N@@H+](C)CCO1	85792754	573154662	/nfs/dbraw/zinc/15/46/62/573154662.db2.gz	WISYMHVYDRHONT-MRVPVSSYSA-N	1	2	155.197	0.072	10	30		ACEELO
C=C(C[N@H+](C)CC(=O)N(C)C)OC	308284582	573154663	/nfs/dbraw/zinc/15/46/63/573154663.db2.gz	ZVYXJHFSKACEJS-UHFFFAOYSA-N	1	2	186.255	0.167	10	30		ACEELO
C=C(C[N@@H+](C)CC(=O)N(C)C)OC	308284582	573154670	/nfs/dbraw/zinc/15/46/70/573154670.db2.gz	ZVYXJHFSKACEJS-UHFFFAOYSA-N	1	2	186.255	0.167	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1C1CCCC1	85803884	573155791	/nfs/dbraw/zinc/15/57/91/573155791.db2.gz	ZDGRIYKWPPPCCR-JTQLQIEISA-N	1	2	179.267	0.726	10	30		ACEELO
CNC(=O)C(C)(C)C[N@H+](C)CC#N	308283117	573155878	/nfs/dbraw/zinc/15/58/78/573155878.db2.gz	YQOWIDDBISBNMN-UHFFFAOYSA-N	1	2	183.255	0.214	10	30		ACEELO
CNC(=O)C(C)(C)C[N@@H+](C)CC#N	308283117	573155883	/nfs/dbraw/zinc/15/58/83/573155883.db2.gz	YQOWIDDBISBNMN-UHFFFAOYSA-N	1	2	183.255	0.214	10	30		ACEELO
C=CCCN1CC[NH2+]C[C@@H]1C#N	85804365	573156917	/nfs/dbraw/zinc/15/69/17/573156917.db2.gz	LYEFTSITZRLZPK-VIFPVBQESA-N	1	2	165.240	0.360	10	30		ACEELO
C=C[C@H](C)N1CC[NH2+]C[C@@H]1C#N	85804673	573156001	/nfs/dbraw/zinc/15/60/01/573156001.db2.gz	QUTIOPJORAQEBQ-IUCAKERBSA-N	1	2	165.240	0.358	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1C1CCCC1	85803885	573156051	/nfs/dbraw/zinc/15/60/51/573156051.db2.gz	ZDGRIYKWPPPCCR-SNVBAGLBSA-N	1	2	179.267	0.726	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CC1CC1	85803891	573156130	/nfs/dbraw/zinc/15/61/30/573156130.db2.gz	QHWJLYFIZZASIZ-SECBINFHSA-N	1	2	165.240	0.194	10	30		ACEELO
C=CCCN1CC[NH2+]C[C@H]1C#N	85804368	573156142	/nfs/dbraw/zinc/15/61/42/573156142.db2.gz	LYEFTSITZRLZPK-SECBINFHSA-N	1	2	165.240	0.360	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CC1CC1	85803888	573156342	/nfs/dbraw/zinc/15/63/42/573156342.db2.gz	QHWJLYFIZZASIZ-VIFPVBQESA-N	1	2	165.240	0.194	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CC1CCC1	85804149	573156403	/nfs/dbraw/zinc/15/64/03/573156403.db2.gz	BBMVVKQZKCXUBL-JTQLQIEISA-N	1	2	179.267	0.584	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CC(F)F	85805509	573156447	/nfs/dbraw/zinc/15/64/47/573156447.db2.gz	ROYFOPXKUKITME-LURJTMIESA-N	1	2	175.182	0.049	10	30		ACEELO
CCCCN1CC[NH2+]C[C@@H]1C#N	85804006	573156522	/nfs/dbraw/zinc/15/65/22/573156522.db2.gz	UEDAJLRHFZKWKK-VIFPVBQESA-N	1	2	167.256	0.584	10	30		ACEELO
C=C(CC)CN1CC[NH2+]C[C@H]1C#N	85805482	573156548	/nfs/dbraw/zinc/15/65/48/573156548.db2.gz	IDGLYHMCDYDJMN-SNVBAGLBSA-N	1	2	179.267	0.750	10	30		ACEELO
CC[C@@H](C)CN1CC[NH2+]C[C@@H]1C#N	85804381	573156605	/nfs/dbraw/zinc/15/66/05/573156605.db2.gz	AFTOUFCXAJQCMZ-ZJUUUORDSA-N	1	2	181.283	0.830	10	30		ACEELO
CC(C)N1CC[NH2+]C[C@H]1C#N	85804539	573156619	/nfs/dbraw/zinc/15/66/19/573156619.db2.gz	LNFOHXSATRGBON-MRVPVSSYSA-N	1	2	153.229	0.192	10	30		ACEELO
CC[C@H](C)N1CC[NH2+]C[C@@H]1C#N	85804001	573156955	/nfs/dbraw/zinc/15/69/55/573156955.db2.gz	SWYUJRRIQBYOQS-IUCAKERBSA-N	1	2	167.256	0.582	10	30		ACEELO
CCOCCCN1CC[NH2+]C[C@H]1C#N	85804774	573157361	/nfs/dbraw/zinc/15/73/61/573157361.db2.gz	BGLGLJKCAJWYSM-SNVBAGLBSA-N	1	2	197.282	0.210	10	30		ACEELO
CCCCCN1CC[NH2+]C[C@@H]1C#N	85805355	573157467	/nfs/dbraw/zinc/15/74/67/573157467.db2.gz	DMBUTMONZDDKIK-JTQLQIEISA-N	1	2	181.283	0.974	10	30		ACEELO
N#CCCCN1CC[NH2+]C[C@@H]1C#N	85805182	573157528	/nfs/dbraw/zinc/15/75/28/573157528.db2.gz	ITTVTPIHWCFLSY-VIFPVBQESA-N	1	2	178.239	0.088	10	30		ACEELO
CC[C@@H](C#N)N1CC[NH2+]C[C@@H]1C#N	85804198	573157568	/nfs/dbraw/zinc/15/75/68/573157568.db2.gz	HJIBNNCTLPUQHA-IUCAKERBSA-N	1	2	178.239	0.086	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CC(F)(F)F	85803701	573158518	/nfs/dbraw/zinc/15/85/18/573158518.db2.gz	SCLVHLNVWWNXEY-ZCFIWIBFSA-N	1	2	193.172	0.346	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CC1CCCC1	85803915	573157603	/nfs/dbraw/zinc/15/76/03/573157603.db2.gz	TYEPTFAGTNPOOW-NSHDSACASA-N	1	2	193.294	0.974	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1Cc1ccco1	85805529	573157614	/nfs/dbraw/zinc/15/76/14/573157614.db2.gz	MQBRZOUZQFKYPG-SECBINFHSA-N	1	2	191.234	0.577	10	30		ACEELO
CC(C)=CCN1CC[NH2+]C[C@@H]1C#N	85804857	573157822	/nfs/dbraw/zinc/15/78/22/573157822.db2.gz	DVMYKCCHNCNSFF-JTQLQIEISA-N	1	2	179.267	0.750	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1C/C=C/Cl	85803846	573157884	/nfs/dbraw/zinc/15/78/84/573157884.db2.gz	JFYMTKVECDARGN-FHKCNRDCSA-N	1	2	185.658	0.536	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1C/C=C/Cl	85803851	573157909	/nfs/dbraw/zinc/15/79/09/573157909.db2.gz	JFYMTKVECDARGN-CMLYIYFCSA-N	1	2	185.658	0.536	10	30		ACEELO
C[C@H](CC#N)N1CC[NH2+]C[C@@H]1C#N	85804280	573158006	/nfs/dbraw/zinc/15/80/06/573158006.db2.gz	JGWDVGMKQWDFGL-BDAKNGLRSA-N	1	2	178.239	0.086	10	30		ACEELO
N#CC[C@H]([NH3+])c1ncccc1N	104670575	573158022	/nfs/dbraw/zinc/15/80/22/573158022.db2.gz	CRFLUMAWOQUKGB-ZETCQYMHSA-N	1	2	162.196	0.577	10	30		ACEELO
CCCN1CC[NH2+]C[C@H]1C#N	85805116	573158069	/nfs/dbraw/zinc/15/80/69/573158069.db2.gz	YEEPWTKYCLEAKE-MRVPVSSYSA-N	1	2	153.229	0.194	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CC(F)(F)F	85803706	573158086	/nfs/dbraw/zinc/15/80/86/573158086.db2.gz	SCLVHLNVWWNXEY-LURJTMIESA-N	1	2	193.172	0.346	10	30		ACEELO
CCCN1CC[NH2+]C[C@@H]1C#N	85805113	573158115	/nfs/dbraw/zinc/15/81/15/573158115.db2.gz	YEEPWTKYCLEAKE-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1Cc1ccco1	85805525	573158553	/nfs/dbraw/zinc/15/85/53/573158553.db2.gz	MQBRZOUZQFKYPG-VIFPVBQESA-N	1	2	191.234	0.577	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CC1CCCC1	85803920	573158267	/nfs/dbraw/zinc/15/82/67/573158267.db2.gz	TYEPTFAGTNPOOW-LLVKDONJSA-N	1	2	193.294	0.974	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1CC(F)F	85805505	573158278	/nfs/dbraw/zinc/15/82/78/573158278.db2.gz	ROYFOPXKUKITME-ZCFIWIBFSA-N	1	2	175.182	0.049	10	30		ACEELO
CC(C)N1CC[NH2+]C[C@@H]1C#N	85804537	573158310	/nfs/dbraw/zinc/15/83/10/573158310.db2.gz	LNFOHXSATRGBON-QMMMGPOBSA-N	1	2	153.229	0.192	10	30		ACEELO
C=C(CC)CN1CC[NH2+]C[C@@H]1C#N	85805478	573158359	/nfs/dbraw/zinc/15/83/59/573158359.db2.gz	IDGLYHMCDYDJMN-JTQLQIEISA-N	1	2	179.267	0.750	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1CCC1CC1	85805541	573158368	/nfs/dbraw/zinc/15/83/68/573158368.db2.gz	FULUXZOGWISZES-JTQLQIEISA-N	1	2	179.267	0.584	10	30		ACEELO
CC(C)CCN1CC[NH2+]C[C@@H]1C#N	85803733	573158471	/nfs/dbraw/zinc/15/84/71/573158471.db2.gz	LQVMDISXVXHXRV-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CC(C)CN1CC[NH2+]C[C@@H]1C#N	85803988	573158489	/nfs/dbraw/zinc/15/84/89/573158489.db2.gz	ACLULGVDGMNHMO-VIFPVBQESA-N	1	2	167.256	0.440	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccc(O)cn1	104671674	573158586	/nfs/dbraw/zinc/15/85/86/573158586.db2.gz	DTYAREBCFHNNTL-ZETCQYMHSA-N	1	2	163.180	0.701	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccc[nH]c1=O	104669828	573158628	/nfs/dbraw/zinc/15/86/28/573158628.db2.gz	UPSCVWCSPNTFLH-ZETCQYMHSA-N	1	2	163.180	0.701	10	30		ACEELO
CC(C)CCN1CC[NH2+]C[C@H]1C#N	85803737	573158847	/nfs/dbraw/zinc/15/88/47/573158847.db2.gz	LQVMDISXVXHXRV-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
C[C@@H](CC#N)N1CC[NH2+]C[C@@H]1C#N	85804275	573158862	/nfs/dbraw/zinc/15/88/62/573158862.db2.gz	JGWDVGMKQWDFGL-IUCAKERBSA-N	1	2	178.239	0.086	10	30		ACEELO
CC[C@@H](C)N1CC[NH2+]C[C@@H]1C#N	85803996	573158874	/nfs/dbraw/zinc/15/88/74/573158874.db2.gz	SWYUJRRIQBYOQS-BDAKNGLRSA-N	1	2	167.256	0.582	10	30		ACEELO
C=C[C@@H](C)N1CC[NH2+]C[C@@H]1C#N	85804677	573159935	/nfs/dbraw/zinc/15/99/35/573159935.db2.gz	QUTIOPJORAQEBQ-BDAKNGLRSA-N	1	2	165.240	0.358	10	30		ACEELO
C=C(C)CN1CC[NH2+]C[C@@H]1C#N	85804291	573159111	/nfs/dbraw/zinc/15/91/11/573159111.db2.gz	JZCJLWSNACOGRO-VIFPVBQESA-N	1	2	165.240	0.360	10	30		ACEELO
CC[C@H](C)CN1CC[NH2+]C[C@@H]1C#N	85804386	573159396	/nfs/dbraw/zinc/15/93/96/573159396.db2.gz	AFTOUFCXAJQCMZ-UWVGGRQHSA-N	1	2	181.283	0.830	10	30		ACEELO
CC(C)=CCN1CC[NH2+]C[C@H]1C#N	85804860	573159568	/nfs/dbraw/zinc/15/95/68/573159568.db2.gz	DVMYKCCHNCNSFF-SNVBAGLBSA-N	1	2	179.267	0.750	10	30		ACEELO
CC[C@H](CC#N)N1CC[NH2+]C[C@@H]1C#N	85805176	573159616	/nfs/dbraw/zinc/15/96/16/573159616.db2.gz	WYLRMVLYSZJTGR-ZJUUUORDSA-N	1	2	192.266	0.476	10	30		ACEELO
C/C=C/CN1CC[NH2+]C[C@H]1C#N	85804080	573159796	/nfs/dbraw/zinc/15/97/96/573159796.db2.gz	QCOJSVWCMKJUNJ-GKQMSVHHSA-N	1	2	165.240	0.360	10	30		ACEELO
CC[C@@H](CC#N)N1CC[NH2+]C[C@@H]1C#N	85805171	573159806	/nfs/dbraw/zinc/15/98/06/573159806.db2.gz	WYLRMVLYSZJTGR-UWVGGRQHSA-N	1	2	192.266	0.476	10	30		ACEELO
N#CCCCN1CC[NH2+]C[C@H]1C#N	85805178	573159912	/nfs/dbraw/zinc/15/99/12/573159912.db2.gz	ITTVTPIHWCFLSY-SECBINFHSA-N	1	2	178.239	0.088	10	30		ACEELO
N#CC[C@H]([NH3+])c1cccc(C#N)n1	104672553	573161099	/nfs/dbraw/zinc/16/10/99/573161099.db2.gz	VPKGQGDMXYSBPU-QMMMGPOBSA-N	1	2	172.191	0.867	10	30		ACEELO
Cc1[nH]c2c([nH+]1)CN(C)[C@@H]2C#N	259602291	573162227	/nfs/dbraw/zinc/16/22/27/573162227.db2.gz	CYCWLZQMBOQZIH-SSDOTTSWSA-N	1	2	162.196	0.728	10	30		ACEELO
N#C[C@H]([NH3+])CCn1nccc1Cl	115085070	573162620	/nfs/dbraw/zinc/16/26/20/573162620.db2.gz	QTXQZTRTHCABKG-ZCFIWIBFSA-N	1	2	184.630	0.777	10	30		ACEELO
C=C[C@@]1(F)C[C@@]1([NH3+])C(=O)OC	115147862	573163298	/nfs/dbraw/zinc/16/32/98/573163298.db2.gz	POEIINUYBVQGAI-RNFRBKRXSA-N	1	2	159.160	0.155	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cccc(=O)[nH]1	104674293	573163478	/nfs/dbraw/zinc/16/34/78/573163478.db2.gz	WQWOTRBXELYVID-ZCFIWIBFSA-N	1	2	163.180	0.701	10	30		ACEELO
N#CC[C@H]([NH3+])c1ncccc1CO	211589405	573168386	/nfs/dbraw/zinc/16/83/86/573168386.db2.gz	QCFZSPKBTDPOMG-QMMMGPOBSA-N	1	2	177.207	0.487	10	30		ACEELO
C#CCOc1ccc(NCCO)[nH+]c1	308512829	573168497	/nfs/dbraw/zinc/16/84/97/573168497.db2.gz	KXCPCSPJPCPBNZ-UHFFFAOYSA-N	1	2	192.218	0.498	10	30		ACEELO
N#CC[C@H]([NH3+])c1cc([N+](=O)[O-])c[nH]1	104674918	573168679	/nfs/dbraw/zinc/16/86/79/573168679.db2.gz	LEGUAZVWJJPPCN-LURJTMIESA-N	1	2	180.167	0.836	10	30		ACEELO
C[N@H+](CC=NO)CC(=O)N1CCCC1	714641032	573174277	/nfs/dbraw/zinc/17/42/77/573174277.db2.gz	HWXSJKYOMRHNLL-UHFFFAOYSA-N	1	2	199.254	0.001	10	30		ACEELO
C[N@@H+](CC=NO)CC(=O)N1CCCC1	714641032	573174285	/nfs/dbraw/zinc/17/42/85/573174285.db2.gz	HWXSJKYOMRHNLL-UHFFFAOYSA-N	1	2	199.254	0.001	10	30		ACEELO
C=CCCN(C)c1cc(N)[nH+]c(N)n1	308508555	573174561	/nfs/dbraw/zinc/17/45/61/573174561.db2.gz	AXMVMVWBMOYSDR-UHFFFAOYSA-N	1	2	193.254	0.653	10	30		ACEELO
C=CCCN(C)c1cc(N)nc(N)[nH+]1	308508555	573174567	/nfs/dbraw/zinc/17/45/67/573174567.db2.gz	AXMVMVWBMOYSDR-UHFFFAOYSA-N	1	2	193.254	0.653	10	30		ACEELO
C[N@@H+]1CC[C@@H](C#N)[C@@H](F)C1	238304299	573176404	/nfs/dbraw/zinc/17/64/04/573176404.db2.gz	MXHGPLFOYKALRE-BQBZGAKWSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@H+]1CC[C@@H](C#N)[C@@H](F)C1	238304299	573176412	/nfs/dbraw/zinc/17/64/12/573176412.db2.gz	MXHGPLFOYKALRE-BQBZGAKWSA-N	1	2	142.177	0.800	10	30		ACEELO
C=CC[C@@H]1C(=O)CC[N@H+]1C	197176670	573177714	/nfs/dbraw/zinc/17/77/14/573177714.db2.gz	DKGIMFPSTGRYGM-SSDOTTSWSA-N	1	2	139.198	0.836	10	30		ACEELO
C=CC[C@@H]1C(=O)CC[N@@H+]1C	197176670	573177726	/nfs/dbraw/zinc/17/77/26/573177726.db2.gz	DKGIMFPSTGRYGM-SSDOTTSWSA-N	1	2	139.198	0.836	10	30		ACEELO
CC[C@@H]1CO[C@H](C)CN1C[C@@H]([NH3+])C#N	222843672	573177794	/nfs/dbraw/zinc/17/77/94/573177794.db2.gz	UUKBPZGUHQLCBS-KXUCPTDWSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@H](C#N)OCCn1c[nH+]c(CO)c1	308510659	573178586	/nfs/dbraw/zinc/17/85/86/573178586.db2.gz	BVXGIQHHRYAFAW-MRVPVSSYSA-N	1	2	195.222	0.304	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cncnc1	104679224	573178669	/nfs/dbraw/zinc/17/86/69/573178669.db2.gz	SDBVRQDVFDFOKI-SSDOTTSWSA-N	1	2	148.169	0.390	10	30		ACEELO
C[C@@H](C#N)OCCn1c[nH+]c(CO)c1	308510662	573179105	/nfs/dbraw/zinc/17/91/05/573179105.db2.gz	BVXGIQHHRYAFAW-QMMMGPOBSA-N	1	2	195.222	0.304	10	30		ACEELO
CC[C@@H]1CO[C@@H](C)CN1C[C@@H]([NH3+])C#N	222843541	573179889	/nfs/dbraw/zinc/17/98/89/573179889.db2.gz	UUKBPZGUHQLCBS-LPEHRKFASA-N	1	2	197.282	0.337	10	30		ACEELO
N#CC[C@H]([NH3+])c1cncnc1	104679849	573180646	/nfs/dbraw/zinc/18/06/46/573180646.db2.gz	SDBVRQDVFDFOKI-ZETCQYMHSA-N	1	2	148.169	0.390	10	30		ACEELO
CC(Nc1ccc[nH]c1=O)=[NH+]N(C)C	238305996	573180963	/nfs/dbraw/zinc/18/09/63/573180963.db2.gz	XMNCLJBFGFPAKY-UHFFFAOYSA-N	1	2	194.238	0.682	10	30		ACEELO
COc1ncc(N)cc1[C@@H]([NH3+])CC#N	104684306	573182283	/nfs/dbraw/zinc/18/22/83/573182283.db2.gz	NIZBPHAYCIDOON-QMMMGPOBSA-N	1	2	192.222	0.586	10	30		ACEELO
CC[N@H+]1CC[C@H](C#CC=O)C1	258238162	573182790	/nfs/dbraw/zinc/18/27/90/573182790.db2.gz	PUYUYYLVKDNNKU-VIFPVBQESA-N	1	2	151.209	0.531	10	30		ACEELO
C[C@H](C=O)Cc1[nH+]ccn1C	82762952	573185583	/nfs/dbraw/zinc/18/55/83/573185583.db2.gz	VGCCZCQIJHHBPM-ZETCQYMHSA-N	1	2	152.197	0.798	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1nnc(C)o1	235514073	573186541	/nfs/dbraw/zinc/18/65/41/573186541.db2.gz	LBJBWOPBKCBZDH-LURJTMIESA-N	1	2	165.196	0.489	10	30		ACEELO
Cn1c[nH+]cc1[C@@H](O)CC#N	85879694	573185344	/nfs/dbraw/zinc/18/53/44/573185344.db2.gz	UDNAYLURWWXCOL-ZETCQYMHSA-N	1	2	151.169	0.367	10	30		ACEELO
C[NH2+]N(C)C1=CC(=O)CCC1	238306436	573185363	/nfs/dbraw/zinc/18/53/63/573185363.db2.gz	KGLOJASKFSVPLC-UHFFFAOYSA-N	1	2	154.213	0.690	10	30		ACEELO
CCn1c[nH+]cc1[C@@H](O)CC#N	85879701	573185866	/nfs/dbraw/zinc/18/58/66/573185866.db2.gz	FRAAWQNTZHXPNO-QMMMGPOBSA-N	1	2	165.196	0.850	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccc([N+](=O)[O-])nc1	104685163	573185927	/nfs/dbraw/zinc/18/59/27/573185927.db2.gz	MGXCMZOXESHMTO-ZETCQYMHSA-N	1	2	192.178	0.903	10	30		ACEELO
C=CC[N@@H+](CCC#N)[C@H]1C[C@H]1CO	308299178	573186117	/nfs/dbraw/zinc/18/61/17/573186117.db2.gz	ZQPNKJQFHPNYLK-UWVGGRQHSA-N	1	2	180.251	0.769	10	30		ACEELO
C=CC[N@H+](CCC#N)[C@H]1C[C@H]1CO	308299178	573186123	/nfs/dbraw/zinc/18/61/23/573186123.db2.gz	ZQPNKJQFHPNYLK-UWVGGRQHSA-N	1	2	180.251	0.769	10	30		ACEELO
N#CC[C@H]([NH3+])c1ccc([N+](=O)[O-])cn1	104684792	573187317	/nfs/dbraw/zinc/18/73/17/573187317.db2.gz	WVUDPNVOOXEZIT-ZETCQYMHSA-N	1	2	192.178	0.903	10	30		ACEELO
COCCC[N@@H+]1CCC[C@](N)(C#N)C1	259359243	573190004	/nfs/dbraw/zinc/19/00/04/573190004.db2.gz	OXUHOKORMWZGQG-JTQLQIEISA-N	1	2	197.282	0.340	10	30		ACEELO
COCCC[N@H+]1CCC[C@](N)(C#N)C1	259359243	573190011	/nfs/dbraw/zinc/19/00/11/573190011.db2.gz	OXUHOKORMWZGQG-JTQLQIEISA-N	1	2	197.282	0.340	10	30		ACEELO
C=CC[N@@H+](CCC#N)[C@H]1C[C@@H]1CO	308299180	573190684	/nfs/dbraw/zinc/19/06/84/573190684.db2.gz	ZQPNKJQFHPNYLK-ZJUUUORDSA-N	1	2	180.251	0.769	10	30		ACEELO
C=CC[N@H+](CCC#N)[C@H]1C[C@@H]1CO	308299180	573190691	/nfs/dbraw/zinc/19/06/91/573190691.db2.gz	ZQPNKJQFHPNYLK-ZJUUUORDSA-N	1	2	180.251	0.769	10	30		ACEELO
COCCC[N@@H+]1CCC[C@@](N)(C#N)C1	259359248	573191276	/nfs/dbraw/zinc/19/12/76/573191276.db2.gz	OXUHOKORMWZGQG-SNVBAGLBSA-N	1	2	197.282	0.340	10	30		ACEELO
COCCC[N@H+]1CCC[C@@](N)(C#N)C1	259359248	573191277	/nfs/dbraw/zinc/19/12/77/573191277.db2.gz	OXUHOKORMWZGQG-SNVBAGLBSA-N	1	2	197.282	0.340	10	30		ACEELO
CC1(C)[C@H]2C[NH2+][C@@H](C#N)[C@H]21	104690595	573191653	/nfs/dbraw/zinc/19/16/53/573191653.db2.gz	ZLISHYOBWCRHFE-ACZMJKKPSA-N	1	2	136.198	0.754	10	30		ACEELO
N#C[C@]12C[C@H]1CC[NH2+]2	104690281	573191856	/nfs/dbraw/zinc/19/18/56/573191856.db2.gz	VQFMKHTWPSLLPP-PHDIDXHHSA-N	1	2	108.144	0.262	10	30		ACEELO
C[C@@H](C#N)[C@@H](O)c1c[nH+]cn1C	85897912	573197665	/nfs/dbraw/zinc/19/76/65/573197665.db2.gz	UTQCDPSJCASDRT-POYBYMJQSA-N	1	2	165.196	0.613	10	30		ACEELO
O=CC[C@@H](O)c1c[nH+]cn1C1CC1	159406216	573197052	/nfs/dbraw/zinc/19/70/52/573197052.db2.gz	ZXEZMKRUIUCVJK-SECBINFHSA-N	1	2	180.207	0.840	10	30		ACEELO
C[C@H](C#N)[C@H](O)c1c[nH+]cn1C	85897909	573197134	/nfs/dbraw/zinc/19/71/34/573197134.db2.gz	UTQCDPSJCASDRT-SVRRBLITSA-N	1	2	165.196	0.613	10	30		ACEELO
C[C@@H](C#N)[C@H](O)c1c[nH+]cn1C	85897907	573197573	/nfs/dbraw/zinc/19/75/73/573197573.db2.gz	UTQCDPSJCASDRT-XPUUQOCRSA-N	1	2	165.196	0.613	10	30		ACEELO
C[C@H](C#N)[C@@H](O)c1c[nH+]cn1C	85897914	573198212	/nfs/dbraw/zinc/19/82/12/573198212.db2.gz	UTQCDPSJCASDRT-HTRCEHHLSA-N	1	2	165.196	0.613	10	30		ACEELO
O=C[C@@H]1C[C@@H]1c1c[nH+]c[nH]1	104696335	573198629	/nfs/dbraw/zinc/19/86/29/573198629.db2.gz	XOUJCSCPDBINFL-WDSKDSINSA-N	1	2	136.154	0.712	10	30		ACEELO
O=C[C@@H]1C[C@@H]1c1c[nH]c[nH+]1	104696335	573198636	/nfs/dbraw/zinc/19/86/36/573198636.db2.gz	XOUJCSCPDBINFL-WDSKDSINSA-N	1	2	136.154	0.712	10	30		ACEELO
C[C@H](C[C@](C)(N)C#N)[NH+]1CCOCC1	82793581	573201095	/nfs/dbraw/zinc/20/10/95/573201095.db2.gz	UMHCXOHJYBHGMT-ZJUUUORDSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@H](C[C@](C)([NH3+])C#N)N1CCOCC1	82793581	573201098	/nfs/dbraw/zinc/20/10/98/573201098.db2.gz	UMHCXOHJYBHGMT-ZJUUUORDSA-N	1	2	197.282	0.338	10	30		ACEELO
C=C(CC[NH+]1CCOCC1)C(=O)OC	257968084	573201236	/nfs/dbraw/zinc/20/12/36/573201236.db2.gz	HTVBHWVLWVJTKG-UHFFFAOYSA-N	1	2	199.250	0.438	10	30		ACEELO
C[NH2+][C@@](C)(C#N)C[C@@H](C)OC	82796093	573201847	/nfs/dbraw/zinc/20/18/47/573201847.db2.gz	LDAHJQUDGRCJPL-HTQZYQBOSA-N	1	2	156.229	0.913	10	30		ACEELO
C=CCC[NH2+]CC#N	104706217	573206060	/nfs/dbraw/zinc/20/60/60/573206060.db2.gz	QOQJBRSBWKYPCL-UHFFFAOYSA-N	1	2	110.160	0.676	10	30		ACEELO
C[NH2+][C@](C)(C#N)C[C@@H](C)OC	82796090	573206316	/nfs/dbraw/zinc/20/63/16/573206316.db2.gz	LDAHJQUDGRCJPL-SFYZADRCSA-N	1	2	156.229	0.913	10	30		ACEELO
CCCCNC(N[C@H]1CC12CC2)=[NH+]N	715667142	573207301	/nfs/dbraw/zinc/20/73/01/573207301.db2.gz	GNHCFKIVZHANRO-QMMMGPOBSA-N	1	2	196.298	0.748	10	30		ACEELO
N#C[C@@H]1[NH2+][C@H]2CC[C@@H]1C2	104713534	573213867	/nfs/dbraw/zinc/21/38/67/573213867.db2.gz	CBECPKLEGGTSOV-VQVTYTSYSA-N	1	2	122.171	0.650	10	30		ACEELO
CC[N@@H+]1CCO[C@@H](CC#N)C1	86004877	573219561	/nfs/dbraw/zinc/21/95/61/573219561.db2.gz	SSNDRYAKFABSLU-QMMMGPOBSA-N	1	2	154.213	0.621	10	30		ACEELO
CC[N@H+]1CCO[C@@H](CC#N)C1	86004877	573219566	/nfs/dbraw/zinc/21/95/66/573219566.db2.gz	SSNDRYAKFABSLU-QMMMGPOBSA-N	1	2	154.213	0.621	10	30		ACEELO
C[N@@H+]1CC[C@H](C#N)[C@@H](F)C1	238308119	573219787	/nfs/dbraw/zinc/21/97/87/573219787.db2.gz	MXHGPLFOYKALRE-RQJHMYQMSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@H+]1CC[C@H](C#N)[C@@H](F)C1	238308119	573219791	/nfs/dbraw/zinc/21/97/91/573219791.db2.gz	MXHGPLFOYKALRE-RQJHMYQMSA-N	1	2	142.177	0.800	10	30		ACEELO
CC(C)Oc1cnn(C[C@H]([NH3+])C#N)c1	308518475	573221063	/nfs/dbraw/zinc/22/10/63/573221063.db2.gz	GLNILXUYIODBOL-MRVPVSSYSA-N	1	2	194.238	0.521	10	30		ACEELO
CC[N@@H+]1CCO[C@H](CC#N)C1	86004874	573221205	/nfs/dbraw/zinc/22/12/05/573221205.db2.gz	SSNDRYAKFABSLU-MRVPVSSYSA-N	1	2	154.213	0.621	10	30		ACEELO
CC[N@H+]1CCO[C@H](CC#N)C1	86004874	573221209	/nfs/dbraw/zinc/22/12/09/573221209.db2.gz	SSNDRYAKFABSLU-MRVPVSSYSA-N	1	2	154.213	0.621	10	30		ACEELO
C[N@@H+]1CCO[C@@H](CC#N)C1	86005832	573223802	/nfs/dbraw/zinc/22/38/02/573223802.db2.gz	KFJLTRQCEYHQEG-ZETCQYMHSA-N	1	2	140.186	0.231	10	30		ACEELO
C[N@H+]1CCO[C@@H](CC#N)C1	86005832	573223807	/nfs/dbraw/zinc/22/38/07/573223807.db2.gz	KFJLTRQCEYHQEG-ZETCQYMHSA-N	1	2	140.186	0.231	10	30		ACEELO
C[N@@H+]1CCO[C@H](CC#N)C1	86005828	573224596	/nfs/dbraw/zinc/22/45/96/573224596.db2.gz	KFJLTRQCEYHQEG-SSDOTTSWSA-N	1	2	140.186	0.231	10	30		ACEELO
C=C(C[N@H+]1CCC[C@H]([NH3+])C1)C(=O)[O-]	69907675	573226593	/nfs/dbraw/zinc/22/65/93/573226593.db2.gz	BMNXETVKVBKADK-QMMMGPOBSA-N	1	2	184.239	0.050	10	30		ACEELO
C=C(C[N@@H+]1CCC[C@H]([NH3+])C1)C(=O)[O-]	69907675	573226600	/nfs/dbraw/zinc/22/66/00/573226600.db2.gz	BMNXETVKVBKADK-QMMMGPOBSA-N	1	2	184.239	0.050	10	30		ACEELO
CCCC[N@@H+](CC(N)=O)C[C@H](C)C#N	42691204	573231306	/nfs/dbraw/zinc/23/13/06/573231306.db2.gz	SACDRPRTMWWIQY-SECBINFHSA-N	1	2	197.282	0.733	10	30		ACEELO
CCCC[N@H+](CC(N)=O)C[C@H](C)C#N	42691204	573231310	/nfs/dbraw/zinc/23/13/10/573231310.db2.gz	SACDRPRTMWWIQY-SECBINFHSA-N	1	2	197.282	0.733	10	30		ACEELO
CCCC[N@H+](CC(N)=O)[C@H](C)CC#N	42691238	573231357	/nfs/dbraw/zinc/23/13/57/573231357.db2.gz	NFLKCNOFBJQGNZ-SECBINFHSA-N	1	2	197.282	0.876	10	30		ACEELO
CCCC[N@@H+](CC(N)=O)[C@H](C)CC#N	42691238	573231362	/nfs/dbraw/zinc/23/13/62/573231362.db2.gz	NFLKCNOFBJQGNZ-SECBINFHSA-N	1	2	197.282	0.876	10	30		ACEELO
C[C@H](O)[C@@H](C)SC[C@@H]([NH3+])C#N	235546586	573231431	/nfs/dbraw/zinc/23/14/31/573231431.db2.gz	MAQXYSOEOZFATG-XVMARJQXSA-N	1	2	174.269	0.340	10	30		ACEELO
CCCC[N@@H+](CC(N)=O)C[C@@H](C)C#N	42691203	573231502	/nfs/dbraw/zinc/23/15/02/573231502.db2.gz	SACDRPRTMWWIQY-VIFPVBQESA-N	1	2	197.282	0.733	10	30		ACEELO
CCCC[N@H+](CC(N)=O)C[C@@H](C)C#N	42691203	573231505	/nfs/dbraw/zinc/23/15/05/573231505.db2.gz	SACDRPRTMWWIQY-VIFPVBQESA-N	1	2	197.282	0.733	10	30		ACEELO
[NH2+]=C1Cc2ccccc2C(=NO)N1	115918198	573232978	/nfs/dbraw/zinc/23/29/78/573232978.db2.gz	OOLSCLWRUJBTKC-UHFFFAOYSA-N	1	2	175.191	0.736	10	30		ACEELO
CCCC[N@H+](CC(N)=O)[C@@H](C)CC#N	42691237	573233437	/nfs/dbraw/zinc/23/34/37/573233437.db2.gz	NFLKCNOFBJQGNZ-VIFPVBQESA-N	1	2	197.282	0.876	10	30		ACEELO
CCCC[N@@H+](CC(N)=O)[C@@H](C)CC#N	42691237	573233439	/nfs/dbraw/zinc/23/34/39/573233439.db2.gz	NFLKCNOFBJQGNZ-VIFPVBQESA-N	1	2	197.282	0.876	10	30		ACEELO
CC(C)C[N@H+](CC(N)=O)[C@@H](C)CC#N	42691285	573234068	/nfs/dbraw/zinc/23/40/68/573234068.db2.gz	UPRVJBMDLPEZHP-VIFPVBQESA-N	1	2	197.282	0.732	10	30		ACEELO
CC(C)C[N@@H+](CC(N)=O)[C@@H](C)CC#N	42691285	573234075	/nfs/dbraw/zinc/23/40/75/573234075.db2.gz	UPRVJBMDLPEZHP-VIFPVBQESA-N	1	2	197.282	0.732	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1cnc2[nH]cnc2c1	259388687	573234921	/nfs/dbraw/zinc/23/49/21/573234921.db2.gz	AHDNHXNOTRSCAW-ZETCQYMHSA-N	1	2	187.206	0.351	10	30		ACEELO
CC(C)C[N@@H+](CC(N)=O)C[C@H](C)C#N	42696976	573235572	/nfs/dbraw/zinc/23/55/72/573235572.db2.gz	BPBGQODMBUMYLC-SECBINFHSA-N	1	2	197.282	0.589	10	30		ACEELO
CC(C)C[N@H+](CC(N)=O)C[C@H](C)C#N	42696976	573235577	/nfs/dbraw/zinc/23/55/77/573235577.db2.gz	BPBGQODMBUMYLC-SECBINFHSA-N	1	2	197.282	0.589	10	30		ACEELO
N#C[C@H]([NH3+])Cc1cnc2[nH]cnc2c1	259388685	573238500	/nfs/dbraw/zinc/23/85/00/573238500.db2.gz	AHDNHXNOTRSCAW-SSDOTTSWSA-N	1	2	187.206	0.351	10	30		ACEELO
CN(C)c1cc(NCCS)[nH+]cn1	258603385	573240053	/nfs/dbraw/zinc/24/00/53/573240053.db2.gz	HUMXAKQATVAQMD-UHFFFAOYSA-N	1	2	198.295	0.884	10	30		ACEELO
CN(C)c1cc(NCCS)nc[nH+]1	258603385	573240059	/nfs/dbraw/zinc/24/00/59/573240059.db2.gz	HUMXAKQATVAQMD-UHFFFAOYSA-N	1	2	198.295	0.884	10	30		ACEELO
N#CC[NH2+][C@H](CCO)C1CCOCC1	308520909	573241167	/nfs/dbraw/zinc/24/11/67/573241167.db2.gz	SEKNDFHRDCODGD-SNVBAGLBSA-N	1	2	198.266	0.277	10	30		ACEELO
C[C@@H]1C[C@@H](N(C)C)[C@@H](C#N)C[N@@H+]1C	259390437	573241622	/nfs/dbraw/zinc/24/16/22/573241622.db2.gz	AJECMSXNVFGBQT-KXUCPTDWSA-N	1	2	181.283	0.780	10	30		ACEELO
C[C@@H]1C[C@@H](N(C)C)[C@@H](C#N)C[N@H+]1C	259390437	573241626	/nfs/dbraw/zinc/24/16/26/573241626.db2.gz	AJECMSXNVFGBQT-KXUCPTDWSA-N	1	2	181.283	0.780	10	30		ACEELO
C#CCC(CC#C)[NH2+][C@@H]1CCOC1=O	308522093	573241673	/nfs/dbraw/zinc/24/16/73/573241673.db2.gz	UKFCFEWKXQHKKM-SNVBAGLBSA-N	1	2	191.230	0.307	10	30		ACEELO
N#CC[NH2+][C@@H](CCO)C1CCOCC1	308520908	573242347	/nfs/dbraw/zinc/24/23/47/573242347.db2.gz	SEKNDFHRDCODGD-JTQLQIEISA-N	1	2	198.266	0.277	10	30		ACEELO
Cc1onc2c1C[C@H]1[C@H]2C[NH2+][C@H]1C#N	259390563	573243943	/nfs/dbraw/zinc/24/39/43/573243943.db2.gz	AKVALZCHPMMDSQ-YIZRAAEISA-N	1	2	189.218	0.734	10	30		ACEELO
Cc1onc2c1C[C@@H]1[C@@H](C#N)[NH2+]C[C@H]21	259390560	573244767	/nfs/dbraw/zinc/24/47/67/573244767.db2.gz	AKVALZCHPMMDSQ-XHNCKOQMSA-N	1	2	189.218	0.734	10	30		ACEELO
C[C@@H]1C[C@@H](N(C)C)[C@H](C#N)C[N@@H+]1C	259390439	573245413	/nfs/dbraw/zinc/24/54/13/573245413.db2.gz	AJECMSXNVFGBQT-OPRDCNLKSA-N	1	2	181.283	0.780	10	30		ACEELO
C[C@@H]1C[C@@H](N(C)C)[C@H](C#N)C[N@H+]1C	259390439	573245419	/nfs/dbraw/zinc/24/54/19/573245419.db2.gz	AJECMSXNVFGBQT-OPRDCNLKSA-N	1	2	181.283	0.780	10	30		ACEELO
O=CC/C=C\C[NH+]1CCOCC1	258248258	573248339	/nfs/dbraw/zinc/24/83/39/573248339.db2.gz	QMCPNTBXESILQB-UPHRSURJSA-N	1	2	169.224	0.464	10	30		ACEELO
C#C[C@@H](COC)[NH2+]Cc1nccn1C	308522329	573248990	/nfs/dbraw/zinc/24/89/90/573248990.db2.gz	PJGLHZFZUMQHPC-VIFPVBQESA-N	1	2	193.250	0.158	10	30		ACEELO
C[NH+](C)[C@@H](C=O)c1cccnc1	259391767	573250093	/nfs/dbraw/zinc/25/00/93/573250093.db2.gz	HATZDNYICFBIEF-VIFPVBQESA-N	1	2	164.208	0.883	10	30		ACEELO
C=CC[C@H](C)[C@H](Cn1cc[nH+]c1)NN	715740774	573252889	/nfs/dbraw/zinc/25/28/89/573252889.db2.gz	RCRPOSXHOBPTQO-UWVGGRQHSA-N	1	2	194.282	0.927	10	30		ACEELO
CC(C)CCNC(=O)C[NH2+]CCC#N	308530593	573254098	/nfs/dbraw/zinc/25/40/98/573254098.db2.gz	RQZOMGBXVODQFO-UHFFFAOYSA-N	1	2	197.282	0.652	10	30		ACEELO
C=CC[C@H](C)[C@@H](Cn1cc[nH+]c1)NN	715740785	573254231	/nfs/dbraw/zinc/25/42/31/573254231.db2.gz	RCRPOSXHOBPTQO-VHSXEESVSA-N	1	2	194.282	0.927	10	30		ACEELO
C[NH2+][C@@H](C)CC1=CC(=O)C(O)=CC1=O	238318441	573255047	/nfs/dbraw/zinc/25/50/47/573255047.db2.gz	GBDFGERSTBUIQW-LURJTMIESA-N	1	2	195.218	0.505	10	30		ACEELO
C=CC[C@@H](C)[C@H](Cn1cc[nH+]c1)NN	715740933	573256191	/nfs/dbraw/zinc/25/61/91/573256191.db2.gz	RCRPOSXHOBPTQO-ZJUUUORDSA-N	1	2	194.282	0.927	10	30		ACEELO
C=CC[C@@H](C)[C@@H](Cn1cc[nH+]c1)NN	715740766	573255958	/nfs/dbraw/zinc/25/59/58/573255958.db2.gz	RCRPOSXHOBPTQO-NXEZZACHSA-N	1	2	194.282	0.927	10	30		ACEELO
CN(CCS)c1nc(N)cc(N)[nH+]1	238319185	573256466	/nfs/dbraw/zinc/25/64/66/573256466.db2.gz	CMHGGPOWKMJNAX-UHFFFAOYSA-N	1	2	199.283	0.007	10	30		ACEELO
Cc1ncnc2c1[C@@H](CC#N)[NH2+]CC2	259400625	573266470	/nfs/dbraw/zinc/26/64/70/573266470.db2.gz	BJOVUFKJMGCTJG-MRVPVSSYSA-N	1	2	188.234	0.886	10	30		ACEELO
Cc1ncnc2c1[C@H](CC#N)[NH2+]CC2	259400626	573267173	/nfs/dbraw/zinc/26/71/73/573267173.db2.gz	BJOVUFKJMGCTJG-QMMMGPOBSA-N	1	2	188.234	0.886	10	30		ACEELO
N#CC1(NCC(F)(F)F)C[NH2+]C1	86161370	573275428	/nfs/dbraw/zinc/27/54/28/573275428.db2.gz	NHLFPAXIUKXPCC-UHFFFAOYSA-N	1	2	179.145	0.004	10	30		ACEELO
CC[C@H](C)NC1(C#N)C[NH2+]C1	86161373	573277010	/nfs/dbraw/zinc/27/70/10/573277010.db2.gz	ZMPJHTZDKVBUEK-ZETCQYMHSA-N	1	2	153.229	0.240	10	30		ACEELO
N#CC1(N2CCCCC2)C[NH2+]C1	86161389	573278107	/nfs/dbraw/zinc/27/81/07/573278107.db2.gz	CISKSNLDYOQMQU-UHFFFAOYSA-N	1	2	165.240	0.338	10	30		ACEELO
CC[C@@H](C)NC1(C#N)C[NH2+]C1	86161372	573278127	/nfs/dbraw/zinc/27/81/27/573278127.db2.gz	ZMPJHTZDKVBUEK-SSDOTTSWSA-N	1	2	153.229	0.240	10	30		ACEELO
C[N@@H+]1CCC(=O)C[C@@H]1CCC#N	238331373	573278330	/nfs/dbraw/zinc/27/83/30/573278330.db2.gz	RSDHPNYPIZTYIH-QMMMGPOBSA-N	1	2	166.224	0.953	10	30		ACEELO
C[N@H+]1CCC(=O)C[C@@H]1CCC#N	238331373	573278334	/nfs/dbraw/zinc/27/83/34/573278334.db2.gz	RSDHPNYPIZTYIH-QMMMGPOBSA-N	1	2	166.224	0.953	10	30		ACEELO
N#CC1(NC2CCCCC2)C[NH2+]C1	86161366	573278341	/nfs/dbraw/zinc/27/83/41/573278341.db2.gz	ZKHFCZWMHJFYBQ-UHFFFAOYSA-N	1	2	179.267	0.774	10	30		ACEELO
CC(C)CNC1(C#N)C[NH2+]C1	86161325	573278995	/nfs/dbraw/zinc/27/89/95/573278995.db2.gz	UGNIFPRJDPFUBB-UHFFFAOYSA-N	1	2	153.229	0.098	10	30		ACEELO
N#CC1(NCc2cccs2)C[NH2+]C1	86161327	573279707	/nfs/dbraw/zinc/27/97/07/573279707.db2.gz	VHPNTICBBIGXSD-UHFFFAOYSA-N	1	2	193.275	0.703	10	30		ACEELO
C=C(C)[C@H]([NH2+]CC)C(=O)OC	158892205	573280747	/nfs/dbraw/zinc/28/07/47/573280747.db2.gz	GOWREOAUNSQPDQ-ZETCQYMHSA-N	1	2	157.213	0.714	10	30		ACEELO
C[NH+]1CC(Nc2cccnc2C#N)C1	306239580	573281394	/nfs/dbraw/zinc/28/13/94/573281394.db2.gz	QROFDBVDWSFFCS-UHFFFAOYSA-N	1	2	188.234	0.679	10	30		ACEELO
CC[N@H+](C[C@@](C)(N)C#N)[C@H]1CCOC1	308539927	573282094	/nfs/dbraw/zinc/28/20/94/573282094.db2.gz	SZAJGHXSUZWEET-UWVGGRQHSA-N	1	2	197.282	0.338	10	30		ACEELO
CC[N@@H+](C[C@@](C)(N)C#N)[C@H]1CCOC1	308539927	573282096	/nfs/dbraw/zinc/28/20/96/573282096.db2.gz	SZAJGHXSUZWEET-UWVGGRQHSA-N	1	2	197.282	0.338	10	30		ACEELO
COC(=O)[C@@]1([NH3+])CCC=C1C(C)=O	197266740	573282950	/nfs/dbraw/zinc/28/29/50/573282950.db2.gz	BLSRLPDUNBIXJA-SECBINFHSA-N	1	2	183.207	0.166	10	30		ACEELO
C=C(C)[C@@H]([NH2+]CC)C(=O)OC	158892345	573283133	/nfs/dbraw/zinc/28/31/33/573283133.db2.gz	GOWREOAUNSQPDQ-SSDOTTSWSA-N	1	2	157.213	0.714	10	30		ACEELO
COC(=O)[C@]1([NH3+])CCC=C1C(C)=O	197266755	573283142	/nfs/dbraw/zinc/28/31/42/573283142.db2.gz	BLSRLPDUNBIXJA-VIFPVBQESA-N	1	2	183.207	0.166	10	30		ACEELO
C[N@H+]1Cc2c([nH][nH]c2=O)[C@H](C#N)C1	259402879	573286972	/nfs/dbraw/zinc/28/69/72/573286972.db2.gz	BRNSYCYJSVPUDS-RXMQYKEDSA-N	1	2	178.195	0.168	10	30		ACEELO
C[N@@H+]1Cc2c([nH][nH]c2=O)[C@H](C#N)C1	259402879	573286977	/nfs/dbraw/zinc/28/69/77/573286977.db2.gz	BRNSYCYJSVPUDS-RXMQYKEDSA-N	1	2	178.195	0.168	10	30		ACEELO
CC#CCC[NH2+][C@@H](C)c1ncn(C)n1	308541690	573289583	/nfs/dbraw/zinc/28/95/83/573289583.db2.gz	UVJSJWXTLLCCAK-VIFPVBQESA-N	1	2	192.266	0.879	10	30		ACEELO
CC#CCC[NH2+][C@H](C)c1ncn(C)n1	308541688	573290478	/nfs/dbraw/zinc/29/04/78/573290478.db2.gz	UVJSJWXTLLCCAK-SECBINFHSA-N	1	2	192.266	0.879	10	30		ACEELO
CNc1cccc(CC=O)[nH+]1	238338665	573303697	/nfs/dbraw/zinc/30/36/97/573303697.db2.gz	GHDBNEALIPDJID-UHFFFAOYSA-N	1	2	150.181	0.865	10	30		ACEELO
CC(C)[N@H+]1CC[C@H](C#CC=O)C1	258253165	573308738	/nfs/dbraw/zinc/30/87/38/573308738.db2.gz	QUZCNXHAPIYBQC-JTQLQIEISA-N	1	2	165.236	0.919	10	30		ACEELO
COC(=O)[C@H]1[NH2+]CC2=C(C)C(=O)C[C@@H]21	238346497	573311555	/nfs/dbraw/zinc/31/15/55/573311555.db2.gz	AXWSDECSTVAFDF-RCOVLWMOSA-N	1	2	195.218	0.037	10	30		ACEELO
COC(=O)[C@H]1[NH2+]CC2=C(C)C(=O)C[C@H]21	238346486	573311253	/nfs/dbraw/zinc/31/12/53/573311253.db2.gz	AXWSDECSTVAFDF-MUWHJKNJSA-N	1	2	195.218	0.037	10	30		ACEELO
CCOc1cnn(CC[C@H]([NH3+])C#N)c1	308551252	573316388	/nfs/dbraw/zinc/31/63/88/573316388.db2.gz	QFEIMASTLKIOFF-QMMMGPOBSA-N	1	2	194.238	0.523	10	30		ACEELO
CC(C)[C@@H](C)NC(=O)C[NH2+]CCC#N	308551437	573316695	/nfs/dbraw/zinc/31/66/95/573316695.db2.gz	XOAPQUYUVYWHEG-SECBINFHSA-N	1	2	197.282	0.650	10	30		ACEELO
C[N@@H+]1Cc2c(nc[nH]c2=O)[C@H](C#N)C1	259608139	573316758	/nfs/dbraw/zinc/31/67/58/573316758.db2.gz	GMCQUJNHPSDWFI-ZCFIWIBFSA-N	1	2	190.206	0.235	10	30		ACEELO
CCOc1cnn(CC[C@@H]([NH3+])C#N)c1	308551251	573317034	/nfs/dbraw/zinc/31/70/34/573317034.db2.gz	QFEIMASTLKIOFF-MRVPVSSYSA-N	1	2	194.238	0.523	10	30		ACEELO
C[N@@H+]1Cc2c(nc[nH]c2=O)[C@@H](C#N)C1	259608138	573317895	/nfs/dbraw/zinc/31/78/95/573317895.db2.gz	GMCQUJNHPSDWFI-LURJTMIESA-N	1	2	190.206	0.235	10	30		ACEELO
CC(C)[C@H](C)NC(=O)C[NH2+]CCC#N	308551438	573319000	/nfs/dbraw/zinc/31/90/00/573319000.db2.gz	XOAPQUYUVYWHEG-VIFPVBQESA-N	1	2	197.282	0.650	10	30		ACEELO
Cc1cccc(CCNC(N)=[NH+]N)c1	82955517	573322377	/nfs/dbraw/zinc/32/23/77/573322377.db2.gz	CJCDGKCIGNYKNZ-UHFFFAOYSA-N	1	2	192.266	0.316	10	30		ACEELO
CCc1cc(CC)n(C[C@@H]([NH3+])C#N)n1	132538281	573320462	/nfs/dbraw/zinc/32/04/62/573320462.db2.gz	USHGSFVLMKNCNC-QMMMGPOBSA-N	1	2	192.266	0.859	10	30		ACEELO
COc1ccc(C#N)c2[nH+]cc(N)n12	238342459	573320812	/nfs/dbraw/zinc/32/08/12/573320812.db2.gz	UNXZIQNSZPYMHH-UHFFFAOYSA-N	1	2	188.190	0.797	10	30		ACEELO
CC(C)CCCNC(N)=[NH+]N	82955585	573321222	/nfs/dbraw/zinc/32/12/22/573321222.db2.gz	SZARNYIRDGBSBV-UHFFFAOYSA-N	1	2	158.249	0.201	10	30		ACEELO
CC[C@@H](NC(N)=[NH+]N)c1ccccc1	82955522	573322426	/nfs/dbraw/zinc/32/24/26/573322426.db2.gz	GYTONYBTPQNRSZ-SECBINFHSA-N	1	2	192.266	0.916	10	30		ACEELO
N[NH+]=C(N)NCCC1CCCC1	82955512	573321463	/nfs/dbraw/zinc/32/14/63/573321463.db2.gz	KKGWSYHZTUDZQJ-UHFFFAOYSA-N	1	2	170.260	0.345	10	30		ACEELO
CCC[C@H](CC)NC(N)=[NH+]N	82955530	573321476	/nfs/dbraw/zinc/32/14/76/573321476.db2.gz	KRUSZQYNNBXVTK-LURJTMIESA-N	1	2	158.249	0.343	10	30		ACEELO
CC(C)C[C@H](C)NC(N)=[NH+]N	82955458	573321919	/nfs/dbraw/zinc/32/19/19/573321919.db2.gz	XFHAGPBDSOCOGN-LURJTMIESA-N	1	2	158.249	0.199	10	30		ACEELO
N[NH+]=C(N)NCCC1=CCCCC1	82955619	573322128	/nfs/dbraw/zinc/32/21/28/573322128.db2.gz	RNZOTFVHBMOLPU-UHFFFAOYSA-N	1	2	182.271	0.655	10	30		ACEELO
CCc1cc(CC)n(C[C@H]([NH3+])C#N)n1	132538074	573322325	/nfs/dbraw/zinc/32/23/25/573322325.db2.gz	USHGSFVLMKNCNC-MRVPVSSYSA-N	1	2	192.266	0.859	10	30		ACEELO
C[C@@H]1CCCC[C@@H]1CNC(N)=[NH+]N	82955626	573323321	/nfs/dbraw/zinc/32/33/21/573323321.db2.gz	HKSGWIRVBKZCID-HTQZYQBOSA-N	1	2	184.287	0.591	10	30		ACEELO
CC[C@@H]1CCC[C@H](NC(N)=[NH+]N)C1	82956061	573327743	/nfs/dbraw/zinc/32/77/43/573327743.db2.gz	VXRNMQQWEXFWEV-SFYZADRCSA-N	1	2	184.287	0.733	10	30		ACEELO
C[C@H]1CCC[C@@H](CCNC(N)=[NH+]N)C1	82955999	573327571	/nfs/dbraw/zinc/32/75/71/573327571.db2.gz	VASVJQUZRBOYMN-IUCAKERBSA-N	1	2	198.314	0.981	10	30		ACEELO
CC1CCC(CCNC(N)=[NH+]N)CC1	82956000	573330296	/nfs/dbraw/zinc/33/02/96/573330296.db2.gz	RHGONVIFUPDCHB-UHFFFAOYSA-N	1	2	198.314	0.981	10	30		ACEELO
CC(=O)N1CCC[C@H](C[C@@H]([NH3+])C#N)C1	259608307	573335243	/nfs/dbraw/zinc/33/52/43/573335243.db2.gz	GOUNSZYHLPJNHN-NXEZZACHSA-N	1	2	195.266	0.486	10	30		ACEELO
C=CC[NH2+]N(CC=C)[C@@H]1CCOC1	308346206	573335843	/nfs/dbraw/zinc/33/58/43/573335843.db2.gz	VMGLEOKEYKNBBA-SNVBAGLBSA-N	1	2	182.267	0.954	10	30		ACEELO
CCC[N@@H+](CC#N)CCC(=O)NCC	50273102	573341054	/nfs/dbraw/zinc/34/10/54/573341054.db2.gz	UZHUBJVKNBLAKM-UHFFFAOYSA-N	1	2	197.282	0.748	10	30		ACEELO
CCC[N@H+](CC#N)CCC(=O)NCC	50273102	573341069	/nfs/dbraw/zinc/34/10/69/573341069.db2.gz	UZHUBJVKNBLAKM-UHFFFAOYSA-N	1	2	197.282	0.748	10	30		ACEELO
CCC[N@@H+](CC#N)CCC(=O)NC	50273105	573342837	/nfs/dbraw/zinc/34/28/37/573342837.db2.gz	HAWJLHXBYDMUCC-UHFFFAOYSA-N	1	2	183.255	0.358	10	30		ACEELO
CCC[N@H+](CC#N)CCC(=O)NC	50273105	573342849	/nfs/dbraw/zinc/34/28/49/573342849.db2.gz	HAWJLHXBYDMUCC-UHFFFAOYSA-N	1	2	183.255	0.358	10	30		ACEELO
N#CC[N@H+]1C[C@H]2C[C@H]2C1	107114581	573344402	/nfs/dbraw/zinc/34/44/02/573344402.db2.gz	BHRNXRKGBSYXNF-KNVOCYPGSA-N	1	2	122.171	0.462	10	30		ACEELO
N#CC[N@@H+]1C[C@H]2C[C@H]2C1	107114581	573344410	/nfs/dbraw/zinc/34/44/10/573344410.db2.gz	BHRNXRKGBSYXNF-KNVOCYPGSA-N	1	2	122.171	0.462	10	30		ACEELO
C#Cc1c[nH+]c(NC)c(N)c1	209785504	573349004	/nfs/dbraw/zinc/34/90/04/573349004.db2.gz	OGKDQTPIWVHHRM-UHFFFAOYSA-N	1	2	147.181	0.687	10	30		ACEELO
Cc1ccoc1C[NH2+][C@@H](C)C(N)=NO	308559553	573350160	/nfs/dbraw/zinc/35/01/60/573350160.db2.gz	DLWQBWAUISDZRS-ZETCQYMHSA-N	1	2	197.238	0.813	10	30		ACEELO
C#Cc1cc(N)c[nH+]c1N(C)C	209787073	573351379	/nfs/dbraw/zinc/35/13/79/573351379.db2.gz	SLHBULGJEARERC-UHFFFAOYSA-N	1	2	161.208	0.711	10	30		ACEELO
COc1ccn2c(N)c[nH+]c2c1C#N	238368337	573352467	/nfs/dbraw/zinc/35/24/67/573352467.db2.gz	PXEJQCUYXDYHNB-UHFFFAOYSA-N	1	2	188.190	0.797	10	30		ACEELO
Cc1nc2[nH]c(C#N)c(N)c2c[nH+]1	259424456	573352989	/nfs/dbraw/zinc/35/29/89/573352989.db2.gz	SULBBYKZYRVVCU-UHFFFAOYSA-N	1	2	173.179	0.720	10	30		ACEELO
N#CC[C@@H]([NH3+])C(=O)NC1CCCC1	117629561	573354388	/nfs/dbraw/zinc/35/43/88/573354388.db2.gz	AXQZYSBJRPXRLH-MRVPVSSYSA-N	1	2	181.239	0.286	10	30		ACEELO
C[N@@H+]1CC[C@H](C#CC=O)C1	258299618	573360456	/nfs/dbraw/zinc/36/04/56/573360456.db2.gz	UPEIIXFYLWMDBB-QMMMGPOBSA-N	1	2	137.182	0.140	10	30		ACEELO
C[N@H+]1CC[C@H](C#CC=O)C1	258299618	573360459	/nfs/dbraw/zinc/36/04/59/573360459.db2.gz	UPEIIXFYLWMDBB-QMMMGPOBSA-N	1	2	137.182	0.140	10	30		ACEELO
C[N@@H+]1CC[C@@H](C#CC=O)C1	258299616	573360502	/nfs/dbraw/zinc/36/05/02/573360502.db2.gz	UPEIIXFYLWMDBB-MRVPVSSYSA-N	1	2	137.182	0.140	10	30		ACEELO
C[N@H+]1CC[C@@H](C#CC=O)C1	258299616	573360506	/nfs/dbraw/zinc/36/05/06/573360506.db2.gz	UPEIIXFYLWMDBB-MRVPVSSYSA-N	1	2	137.182	0.140	10	30		ACEELO
NC(=[NH+]OCCCF)[C@@H]1CCCO1	308368012	573364685	/nfs/dbraw/zinc/36/46/85/573364685.db2.gz	IUVHWZJUNLZGPF-ZETCQYMHSA-N	1	2	190.218	0.814	10	30		ACEELO
Cc1cnn(C)c1C[NH2+]CCC#N	308366054	573367542	/nfs/dbraw/zinc/36/75/42/573367542.db2.gz	HRMMWFWBCQETAR-UHFFFAOYSA-N	1	2	178.239	0.732	10	30		ACEELO
CCc1[nH+]cnc2[nH]c(C#N)c(N)c12	259430501	573367875	/nfs/dbraw/zinc/36/78/75/573367875.db2.gz	UEBWQPOXSDBDFZ-UHFFFAOYSA-N	1	2	187.206	0.974	10	30		ACEELO
COCCC(N)=[NH+]O[C@H]1CCOC1	308365549	573371854	/nfs/dbraw/zinc/37/18/54/573371854.db2.gz	NYHWBIYGNRXNGT-ZETCQYMHSA-N	1	2	188.227	0.101	10	30		ACEELO
C[NH+]1CC(Nc2nccc(C#N)n2)C1	307142523	573372593	/nfs/dbraw/zinc/37/25/93/573372593.db2.gz	FHEXVXWTWABRMV-UHFFFAOYSA-N	1	2	189.222	0.074	10	30		ACEELO
CC[C@@H](C#N)[NH2+][C@@H](C)CCO	133079875	573372706	/nfs/dbraw/zinc/37/27/06/573372706.db2.gz	LVDOLLVYSRYOFX-YUMQZZPRSA-N	1	2	156.229	0.649	10	30		ACEELO
N#C[C@@H]1C[C@H]2OCCC[C@@H]2[NH2+]1	259610221	573372719	/nfs/dbraw/zinc/37/27/19/573372719.db2.gz	DUIBTGAXMZTIOB-BIIVOSGPSA-N	1	2	152.197	0.419	10	30		ACEELO
CC(C)=CC(=O)[C@H]1C[N@H+](C)CCO1	117873880	573373754	/nfs/dbraw/zinc/37/37/54/573373754.db2.gz	FILUATCVVQIXKE-SNVBAGLBSA-N	1	2	183.251	0.852	10	30		ACEELO
CC(C)=CC(=O)[C@H]1C[N@@H+](C)CCO1	117873880	573373760	/nfs/dbraw/zinc/37/37/60/573373760.db2.gz	FILUATCVVQIXKE-SNVBAGLBSA-N	1	2	183.251	0.852	10	30		ACEELO
N#C[C@@H]1C[C@H]2OCCC[C@H]2[NH2+]1	259610227	573375115	/nfs/dbraw/zinc/37/51/15/573375115.db2.gz	DUIBTGAXMZTIOB-XLPZGREQSA-N	1	2	152.197	0.419	10	30		ACEELO
CC(C)=CC(=O)[C@@H]1C[N@H+](C)CCO1	117873877	573375170	/nfs/dbraw/zinc/37/51/70/573375170.db2.gz	FILUATCVVQIXKE-JTQLQIEISA-N	1	2	183.251	0.852	10	30		ACEELO
CC(C)=CC(=O)[C@@H]1C[N@@H+](C)CCO1	117873877	573375175	/nfs/dbraw/zinc/37/51/75/573375175.db2.gz	FILUATCVVQIXKE-JTQLQIEISA-N	1	2	183.251	0.852	10	30		ACEELO
N#C[C@@H]1C[C@@H]2OCCC[C@@H]2[NH2+]1	259610223	573376104	/nfs/dbraw/zinc/37/61/04/573376104.db2.gz	DUIBTGAXMZTIOB-FXQIFTODSA-N	1	2	152.197	0.419	10	30		ACEELO
N#C[C@@H]1C[C@@H]2OCCC[C@H]2[NH2+]1	259610225	573376180	/nfs/dbraw/zinc/37/61/80/573376180.db2.gz	DUIBTGAXMZTIOB-RNJXMRFFSA-N	1	2	152.197	0.419	10	30		ACEELO
O=C[C@@H]1CCc2c[nH+]cn2C1	107157386	573377091	/nfs/dbraw/zinc/37/70/91/573377091.db2.gz	SIGAOWDLVOKFOC-SSDOTTSWSA-N	1	2	150.181	0.644	10	30		ACEELO
COC(=O)C12CC([C@@H]([NH3+])C#N)(C1)C2	238375264	573381629	/nfs/dbraw/zinc/38/16/29/573381629.db2.gz	RLTCARBVKBAGCC-GVWIPJJGSA-N	1	2	180.207	0.181	10	30		ACEELO
Cc1[nH+]cn2c1C[C@H](C=O)CC2	107160339	573387656	/nfs/dbraw/zinc/38/76/56/573387656.db2.gz	DVKXRAAWGPKEMX-MRVPVSSYSA-N	1	2	164.208	0.953	10	30		ACEELO
Cc1[nH+]cn2c1CC[C@@H](C=O)C2	107160325	573389629	/nfs/dbraw/zinc/38/96/29/573389629.db2.gz	ASOIYZWCBNVDGA-MRVPVSSYSA-N	1	2	164.208	0.953	10	30		ACEELO
Cc1[nH+]cn2c1C[C@@H](C=O)CC2	107160337	573390925	/nfs/dbraw/zinc/39/09/25/573390925.db2.gz	DVKXRAAWGPKEMX-QMMMGPOBSA-N	1	2	164.208	0.953	10	30		ACEELO
C=CC[C@@H]1[NH2+][C@@H](C(=O)OC)CC[C@H]1O	308379335	573391972	/nfs/dbraw/zinc/39/19/72/573391972.db2.gz	VIINGMYBPNQUFI-DJLDLDEBSA-N	1	2	199.250	0.217	10	30		ACEELO
[NH3+][C@H](C=O)c1ccc2nc[nH]c2c1	259094320	573393134	/nfs/dbraw/zinc/39/31/34/573393134.db2.gz	APFDMKGQDGTZRC-SSDOTTSWSA-N	1	2	175.191	0.762	10	30		ACEELO
CCNC(=[NH+]N)c1ccncc1F	83094417	573394198	/nfs/dbraw/zinc/39/41/98/573394198.db2.gz	OGDHIGUHQRRBEY-UHFFFAOYSA-N	1	2	182.202	0.451	10	30		ACEELO
COCC(C)(C)[N@H+](C)C[C@@](C)(N)C#N	308572969	573401040	/nfs/dbraw/zinc/40/10/40/573401040.db2.gz	LHYPOFZOSDBXHV-JTQLQIEISA-N	1	2	199.298	0.584	10	30		ACEELO
COCC(C)(C)[N@@H+](C)C[C@@](C)(N)C#N	308572969	573401046	/nfs/dbraw/zinc/40/10/46/573401046.db2.gz	LHYPOFZOSDBXHV-JTQLQIEISA-N	1	2	199.298	0.584	10	30		ACEELO
CC[C@H](C#N)[N@H+](C)C(C)(C)CO	133453735	573403798	/nfs/dbraw/zinc/40/37/98/573403798.db2.gz	SBTNMNSXJGNQFD-MRVPVSSYSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@H](C#N)[N@@H+](C)C(C)(C)CO	133453735	573403807	/nfs/dbraw/zinc/40/38/07/573403807.db2.gz	SBTNMNSXJGNQFD-MRVPVSSYSA-N	1	2	170.256	0.991	10	30		ACEELO
Cc1nc(C[NH+](C)C)nc(N)c1C#N	135630610	573413260	/nfs/dbraw/zinc/41/32/60/573413260.db2.gz	FGWXOANXFKSBBV-UHFFFAOYSA-N	1	2	191.238	0.301	10	30		ACEELO
N#Cc1ccn2cc(N)[nH+]c2c1	260295325	573423038	/nfs/dbraw/zinc/42/30/38/573423038.db2.gz	CNSMAHOSQYNLNV-UHFFFAOYSA-N	1	2	158.164	0.788	10	30	in-vitro	ACEELO
N#C[C@@H]1C[N@H+](C2CC2)CC[C@H]1O	107221944	573425348	/nfs/dbraw/zinc/42/53/48/573425348.db2.gz	GLYAFYLYTVWGIN-VXNVDRBHSA-N	1	2	166.224	0.355	10	30		ACEELO
N#C[C@@H]1C[N@@H+](C2CC2)CC[C@H]1O	107221944	573425357	/nfs/dbraw/zinc/42/53/57/573425357.db2.gz	GLYAFYLYTVWGIN-VXNVDRBHSA-N	1	2	166.224	0.355	10	30		ACEELO
CC(C)[C@H]1[NH2+]C[C@H]2C(=O)ON=C21	107223327	573427915	/nfs/dbraw/zinc/42/79/15/573427915.db2.gz	LXQTXVDKNXUXIY-PHDIDXHHSA-N	1	2	168.196	0.143	10	30		ACEELO
CC(C)[C@H]1[NH2+]CC2C(=O)ON=C21	107223327	573427919	/nfs/dbraw/zinc/42/79/19/573427919.db2.gz	LXQTXVDKNXUXIY-PHDIDXHHSA-N	1	2	168.196	0.143	10	30		ACEELO
COc1cc(CC#N)c[nH+]c1N	238392692	573428336	/nfs/dbraw/zinc/42/83/36/573428336.db2.gz	BVGQHSZYKIZFBH-UHFFFAOYSA-N	1	2	163.180	0.738	10	30		ACEELO
CC1(C)[NH2+]CCC2C(=O)ON=C21	107223355	573428652	/nfs/dbraw/zinc/42/86/52/573428652.db2.gz	VQWHFFRYWTZIDZ-RXMQYKEDSA-N	1	2	168.196	0.287	10	30		ACEELO
CC1(C)[NH2+]CC[C@H]2C(=O)ON=C21	107223355	573428658	/nfs/dbraw/zinc/42/86/58/573428658.db2.gz	VQWHFFRYWTZIDZ-RXMQYKEDSA-N	1	2	168.196	0.287	10	30		ACEELO
CC[C@@H](C#N)[NH2+]C[C@H]1[C@@H]2COC[C@H]12	308389305	573428732	/nfs/dbraw/zinc/42/87/32/573428732.db2.gz	YTVRXPPAUWRLFC-AATLWQCWSA-N	1	2	180.251	0.771	10	30		ACEELO
CC1(C)[NH2+]CCC2C(=O)ON=C21	107223358	573429310	/nfs/dbraw/zinc/42/93/10/573429310.db2.gz	VQWHFFRYWTZIDZ-YFKPBYRVSA-N	1	2	168.196	0.287	10	30		ACEELO
CC1(C)[NH2+]CC[C@@H]2C(=O)ON=C21	107223358	573429315	/nfs/dbraw/zinc/42/93/15/573429315.db2.gz	VQWHFFRYWTZIDZ-YFKPBYRVSA-N	1	2	168.196	0.287	10	30		ACEELO
CCC[N@@H+](CC#N)CC[C@@H](C)O	133779620	573429430	/nfs/dbraw/zinc/42/94/30/573429430.db2.gz	FZNNJPHNIVVRFA-SECBINFHSA-N	1	2	170.256	0.993	10	30		ACEELO
CCC[N@H+](CC#N)CC[C@@H](C)O	133779620	573429433	/nfs/dbraw/zinc/42/94/33/573429433.db2.gz	FZNNJPHNIVVRFA-SECBINFHSA-N	1	2	170.256	0.993	10	30		ACEELO
CC[C@@H]1[NH2+]CCC2C(=O)ON=C21	107223350	573431984	/nfs/dbraw/zinc/43/19/84/573431984.db2.gz	URKCNHFBTDIVJM-WDSKDSINSA-N	1	2	168.196	0.287	10	30		ACEELO
CC[C@@H]1[NH2+]CC[C@@H]2C(=O)ON=C12	107223350	573431989	/nfs/dbraw/zinc/43/19/89/573431989.db2.gz	URKCNHFBTDIVJM-WDSKDSINSA-N	1	2	168.196	0.287	10	30		ACEELO
CC[C@@H]1[NH2+]CCC2C(=O)ON=C21	107223344	573432014	/nfs/dbraw/zinc/43/20/14/573432014.db2.gz	URKCNHFBTDIVJM-RITPCOANSA-N	1	2	168.196	0.287	10	30		ACEELO
CC[C@@H]1[NH2+]CC[C@H]2C(=O)ON=C12	107223344	573432020	/nfs/dbraw/zinc/43/20/20/573432020.db2.gz	URKCNHFBTDIVJM-RITPCOANSA-N	1	2	168.196	0.287	10	30		ACEELO
CC(C)[C@@H]1[NH2+]C[C@@H]2C(=O)ON=C21	107223336	573432824	/nfs/dbraw/zinc/43/28/24/573432824.db2.gz	LXQTXVDKNXUXIY-WDSKDSINSA-N	1	2	168.196	0.143	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CC2C(=O)ON=C21	107223336	573432828	/nfs/dbraw/zinc/43/28/28/573432828.db2.gz	LXQTXVDKNXUXIY-WDSKDSINSA-N	1	2	168.196	0.143	10	30		ACEELO
CCSCCN1CC[NH2+]C[C@@H]1C#N	130037248	573434054	/nfs/dbraw/zinc/43/40/54/573434054.db2.gz	IYWMITGDTRFJHO-VIFPVBQESA-N	1	2	199.323	0.537	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CCC2C(=O)ON=C21	107229312	573436071	/nfs/dbraw/zinc/43/60/71/573436071.db2.gz	UKKCQBQOLLVNNG-BQBZGAKWSA-N	1	2	182.223	0.533	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CC[C@@H]2C(=O)ON=C21	107229312	573436079	/nfs/dbraw/zinc/43/60/79/573436079.db2.gz	UKKCQBQOLLVNNG-BQBZGAKWSA-N	1	2	182.223	0.533	10	30		ACEELO
N/C(=[NH+]/O)c1cccn1CC1CC1	124357772	573437728	/nfs/dbraw/zinc/43/77/28/573437728.db2.gz	PDPNSSSBLISNIL-UHFFFAOYSA-N	1	2	179.223	0.993	10	30		ACEELO
N#CC1([NH3+])CC(C(F)F)C1	257812694	573437892	/nfs/dbraw/zinc/43/78/92/573437892.db2.gz	BSTKECMJKUGPBL-UHFFFAOYSA-N	1	2	146.140	0.883	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CCC2C(=O)ON=C21	107229306	573438829	/nfs/dbraw/zinc/43/88/29/573438829.db2.gz	UKKCQBQOLLVNNG-RQJHMYQMSA-N	1	2	182.223	0.533	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CC[C@H]2C(=O)ON=C12	107229306	573438837	/nfs/dbraw/zinc/43/88/37/573438837.db2.gz	UKKCQBQOLLVNNG-RQJHMYQMSA-N	1	2	182.223	0.533	10	30		ACEELO
CC(C)[C@H]1[NH2+]CCC2C(=O)ON=C21	107229310	573439419	/nfs/dbraw/zinc/43/94/19/573439419.db2.gz	UKKCQBQOLLVNNG-NKWVEPMBSA-N	1	2	182.223	0.533	10	30		ACEELO
CC(C)[C@H]1[NH2+]CC[C@@H]2C(=O)ON=C21	107229310	573439424	/nfs/dbraw/zinc/43/94/24/573439424.db2.gz	UKKCQBQOLLVNNG-NKWVEPMBSA-N	1	2	182.223	0.533	10	30		ACEELO
NC(=[NH+]OCCCF)[C@H]1CCOC1	308390224	573444025	/nfs/dbraw/zinc/44/40/25/573444025.db2.gz	XUHZDILIGPODLY-ZETCQYMHSA-N	1	2	190.218	0.671	10	30		ACEELO
NC(=[NH+]OCCCF)[C@@H]1CCOC1	308390223	573444221	/nfs/dbraw/zinc/44/42/21/573444221.db2.gz	XUHZDILIGPODLY-SSDOTTSWSA-N	1	2	190.218	0.671	10	30		ACEELO
CCn1nc2c(c1C#N)C[N@@H+](C)CC2	257816376	573447062	/nfs/dbraw/zinc/44/70/62/573447062.db2.gz	DJZLUJXPACDSJP-UHFFFAOYSA-N	1	2	190.250	0.763	10	30		ACEELO
CCn1nc2c(c1C#N)C[N@H+](C)CC2	257816376	573447065	/nfs/dbraw/zinc/44/70/65/573447065.db2.gz	DJZLUJXPACDSJP-UHFFFAOYSA-N	1	2	190.250	0.763	10	30		ACEELO
CC(C)n1nc(C#N)c2c1C[NH2+]C2	257816193	573448920	/nfs/dbraw/zinc/44/89/20/573448920.db2.gz	DBEYIJDHJBLQRT-UHFFFAOYSA-N	1	2	176.223	0.939	10	30		ACEELO
CCC1(O)C[NH+](CCO[C@H](C)C#N)C1	308588636	573449151	/nfs/dbraw/zinc/44/91/51/573449151.db2.gz	NLIMWQIFECKNJR-SECBINFHSA-N	1	2	198.266	0.372	10	30		ACEELO
CCC1(O)C[NH+](CCO[C@@H](C)C#N)C1	308588637	573449624	/nfs/dbraw/zinc/44/96/24/573449624.db2.gz	NLIMWQIFECKNJR-VIFPVBQESA-N	1	2	198.266	0.372	10	30		ACEELO
COC(=O)N1CC([NH2+][C@@H](C)CC#N)C1	308587881	573450776	/nfs/dbraw/zinc/45/07/76/573450776.db2.gz	JDSJGPSWIDAXIP-ZETCQYMHSA-N	1	2	197.238	0.329	10	30		ACEELO
CN1CC[NH+](C/C=C\CC=O)CC1	258350291	573451065	/nfs/dbraw/zinc/45/10/65/573451065.db2.gz	YKWAKOHWQDYNFC-IHWYPQMZSA-N	1	2	182.267	0.379	10	30		ACEELO
COC(=O)N1CC([NH2+][C@H](C)CC#N)C1	308587878	573451381	/nfs/dbraw/zinc/45/13/81/573451381.db2.gz	JDSJGPSWIDAXIP-SSDOTTSWSA-N	1	2	197.238	0.329	10	30		ACEELO
COc1ccc([C@@H]([NH3+])CC#N)[nH]1	238401157	573452931	/nfs/dbraw/zinc/45/29/31/573452931.db2.gz	ZAPYEPNLVQHEBS-LURJTMIESA-N	1	2	165.196	0.937	10	30		ACEELO
C[C@H](C#N)[C@@H](C)[NH2+]Cc1cnnn1C	308590928	573454964	/nfs/dbraw/zinc/45/49/64/573454964.db2.gz	KJOCRBUFBLIOGL-HTQZYQBOSA-N	1	2	193.254	0.453	10	30		ACEELO
C#CC[NH2+]Cc1nnnn1CCCC	308593213	573456739	/nfs/dbraw/zinc/45/67/39/573456739.db2.gz	LDRRYXDBOKNHAO-UHFFFAOYSA-N	1	2	193.254	0.196	10	30		ACEELO
C[C@H](C#N)[C@H](C)[NH2+]Cc1cnnn1C	308590930	573456599	/nfs/dbraw/zinc/45/65/99/573456599.db2.gz	KJOCRBUFBLIOGL-SFYZADRCSA-N	1	2	193.254	0.453	10	30		ACEELO
C[C@H](CC#N)[NH2+]C(C)(C)C(N)=O	40675053	573465371	/nfs/dbraw/zinc/46/53/71/573465371.db2.gz	OBHOBTVYKMEZAB-ZCFIWIBFSA-N	1	2	169.228	0.142	10	30		ACEELO
C[NH+](C)[C@H]1CCNC[C@H]1C#N	259465601	573471280	/nfs/dbraw/zinc/47/12/80/573471280.db2.gz	ARDZZMMZIGPIIR-SFYZADRCSA-N	1	2	153.229	0.050	10	30		ACEELO
C[C@@]([NH3+])(C#N)[C@H](O)c1ccccc1	238408861	573471369	/nfs/dbraw/zinc/47/13/69/573471369.db2.gz	PYCAFNDDFKXSIU-NXEZZACHSA-N	1	2	176.219	0.961	10	30		ACEELO
N#Cc1cc([C@@H]([NH3+])c2ccco2)[nH]n1	259462996	573471702	/nfs/dbraw/zinc/47/17/02/573471702.db2.gz	LZVIFTXRPLNLSI-SECBINFHSA-N	1	2	188.190	0.922	10	30		ACEELO
O=CCc1[nH+]cc2cc(O)ccn12	258665095	573471713	/nfs/dbraw/zinc/47/17/13/573471713.db2.gz	XPXLCFXHAMOILM-UHFFFAOYSA-N	1	2	176.175	0.781	10	30		ACEELO
N#C[C@]1(N)CC[N@H+](C[C@H]2CCCO2)C1	259467127	573476005	/nfs/dbraw/zinc/47/60/05/573476005.db2.gz	QNBHZMSHKMNGFK-NXEZZACHSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@]1(N)CC[N@@H+](C[C@H]2CCCO2)C1	259467127	573476011	/nfs/dbraw/zinc/47/60/11/573476011.db2.gz	QNBHZMSHKMNGFK-NXEZZACHSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@]1([NH3+])CCN(C[C@H]2CCCO2)C1	259467127	573476014	/nfs/dbraw/zinc/47/60/14/573476014.db2.gz	QNBHZMSHKMNGFK-NXEZZACHSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@@]1(N)CC[N@H+](C[C@@H]2CCCO2)C1	259467129	573476841	/nfs/dbraw/zinc/47/68/41/573476841.db2.gz	QNBHZMSHKMNGFK-UWVGGRQHSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@@]1(N)CC[N@@H+](C[C@@H]2CCCO2)C1	259467129	573476849	/nfs/dbraw/zinc/47/68/49/573476849.db2.gz	QNBHZMSHKMNGFK-UWVGGRQHSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@@]1([NH3+])CCN(C[C@@H]2CCCO2)C1	259467129	573476856	/nfs/dbraw/zinc/47/68/56/573476856.db2.gz	QNBHZMSHKMNGFK-UWVGGRQHSA-N	1	2	195.266	0.092	10	30		ACEELO
C#CCONCc1c[nH+]cn1C1CC1	308594015	573477016	/nfs/dbraw/zinc/47/70/16/573477016.db2.gz	XITHTZBYSYZXTI-UHFFFAOYSA-N	1	2	191.234	0.872	10	30		ACEELO
C[C@@H]1CCC[C@]1(C#N)[NH2+]CCO	83393541	573477052	/nfs/dbraw/zinc/47/70/52/573477052.db2.gz	WLZLOBAWRQBXSO-RKDXNWHRSA-N	1	2	168.240	0.651	10	30		ACEELO
N#C[C@]1(N)CC[N@H+](C[C@@H]2CCCO2)C1	259468795	573478057	/nfs/dbraw/zinc/47/80/57/573478057.db2.gz	QNBHZMSHKMNGFK-VHSXEESVSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@]1(N)CC[N@@H+](C[C@@H]2CCCO2)C1	259468795	573478064	/nfs/dbraw/zinc/47/80/64/573478064.db2.gz	QNBHZMSHKMNGFK-VHSXEESVSA-N	1	2	195.266	0.092	10	30		ACEELO
N#C[C@]1([NH3+])CCN(C[C@@H]2CCCO2)C1	259468795	573478070	/nfs/dbraw/zinc/47/80/70/573478070.db2.gz	QNBHZMSHKMNGFK-VHSXEESVSA-N	1	2	195.266	0.092	10	30		ACEELO
C[C@H](C[NH2+]CC(F)F)/C(N)=N/O	147790430	573480088	/nfs/dbraw/zinc/48/00/88/573480088.db2.gz	ARCXUQQURSYZDJ-SCSAIBSYSA-N	1	2	181.186	0.224	10	30		ACEELO
CC[C@H](C/C(N)=N/O)[NH2+]CC(F)F	147790094	573480181	/nfs/dbraw/zinc/48/01/81/573480181.db2.gz	SQYMTVZMYHDXNL-RXMQYKEDSA-N	1	2	195.213	0.756	10	30		ACEELO
C=C1C=C[C@](C=O)(OC)[NH2+]1	238416347	573489725	/nfs/dbraw/zinc/48/97/25/573489725.db2.gz	PYZUHXXUPZNGNG-SSDOTTSWSA-N	1	2	139.154	0.201	10	30		ACEELO
N#C[C@@H]([NH3+])C[C@H]1CCCOC1	259472311	573489836	/nfs/dbraw/zinc/48/98/36/573489836.db2.gz	BQJTVPRRPQLOGG-SFYZADRCSA-N	1	2	154.213	0.654	10	30		ACEELO
C[C@]1(F)CC[N@H+](CC=O)C1	259474229	573491577	/nfs/dbraw/zinc/49/15/77/573491577.db2.gz	WVMDULGGXQFFPT-ZETCQYMHSA-N	1	2	145.177	0.619	10	30		ACEELO
C[C@]1(F)CC[N@@H+](CC=O)C1	259474229	573491581	/nfs/dbraw/zinc/49/15/81/573491581.db2.gz	WVMDULGGXQFFPT-ZETCQYMHSA-N	1	2	145.177	0.619	10	30		ACEELO
N#C[C@H]([NH3+])C[C@H]1CCCOC1	259472309	573492496	/nfs/dbraw/zinc/49/24/96/573492496.db2.gz	BQJTVPRRPQLOGG-HTQZYQBOSA-N	1	2	154.213	0.654	10	30		ACEELO
C[C@@H](CC1OCCO1)[C@H]([NH3+])C#N	238408506	573492519	/nfs/dbraw/zinc/49/25/19/573492519.db2.gz	LZLWPWKLYKLFSH-NKWVEPMBSA-N	1	2	170.212	0.236	10	30		ACEELO
COCCCC(C)=[NH+]n1cncn1	308394087	573497323	/nfs/dbraw/zinc/49/73/23/573497323.db2.gz	CKTKGLNDULXVJS-UHFFFAOYSA-N	1	2	182.227	0.929	10	30		ACEELO
CCO[C@H](C)C(N)=[NH+]OCCOC	308397857	573502236	/nfs/dbraw/zinc/50/22/36/573502236.db2.gz	FKKSNUNEVKXHEU-SSDOTTSWSA-N	1	2	190.243	0.347	10	30		ACEELO
N#CC[NH2+]CCC1CCOCC1	258716837	573504218	/nfs/dbraw/zinc/50/42/18/573504218.db2.gz	FUMBCRGRTVVLDB-UHFFFAOYSA-N	1	2	168.240	0.916	10	30		ACEELO
Cn1cc[nH+]c1CCC#N	107323857	573506339	/nfs/dbraw/zinc/50/63/39/573506339.db2.gz	ISFCEAQAZNNWCG-UHFFFAOYSA-N	1	2	135.170	0.876	10	30		ACEELO
COc1ncc(C[C@H]([NH3+])C#N)s1	259483019	573509623	/nfs/dbraw/zinc/50/96/23/573509623.db2.gz	CEKIOJOQXWDBCL-YFKPBYRVSA-N	1	2	183.236	0.545	10	30		ACEELO
CCn1c[nH+]c(CC=O)c1	107324005	573510335	/nfs/dbraw/zinc/51/03/35/573510335.db2.gz	HCYGRUFBHBJGRR-UHFFFAOYSA-N	1	2	138.170	0.644	10	30		ACEELO
O=CCc1cn(C2CC2)c[nH+]1	107324927	573510481	/nfs/dbraw/zinc/51/04/81/573510481.db2.gz	AVCNXLIHJHOGIL-UHFFFAOYSA-N	1	2	150.181	0.959	10	30		ACEELO
COc1ncc(C[C@@H]([NH3+])C#N)s1	259483016	573510574	/nfs/dbraw/zinc/51/05/74/573510574.db2.gz	CEKIOJOQXWDBCL-RXMQYKEDSA-N	1	2	183.236	0.545	10	30		ACEELO
CC[C@H](C#N)[NH2+]CC(C)(C)O	83464525	573515280	/nfs/dbraw/zinc/51/52/80/573515280.db2.gz	WGRUDGOIAHWLAM-SSDOTTSWSA-N	1	2	156.229	0.649	10	30		ACEELO
C/[NH+]=C/c1cn(C[C@H]2CCOC2)nn1	686246036	573516819	/nfs/dbraw/zinc/51/68/19/573516819.db2.gz	VMCOIXSLPLSREU-OPWUTIMJSA-N	1	2	194.238	0.363	10	30		ACEELO
CN(C)c1ccc(CC=O)c[nH+]1	107328190	573516849	/nfs/dbraw/zinc/51/68/49/573516849.db2.gz	NVSPJIXQSLQJGA-UHFFFAOYSA-N	1	2	164.208	0.889	10	30		ACEELO
C/[NH+]=C/c1cn(C[C@@H]2CCOC2)nn1	686246035	573517094	/nfs/dbraw/zinc/51/70/94/573517094.db2.gz	VMCOIXSLPLSREU-JVVDXDAESA-N	1	2	194.238	0.363	10	30		ACEELO
CN(C)c1[nH+]cccc1CC=O	107328184	573517442	/nfs/dbraw/zinc/51/74/42/573517442.db2.gz	SNQWSDADNQDJAQ-UHFFFAOYSA-N	1	2	164.208	0.889	10	30		ACEELO
CC[C@@H](C#N)[NH2+]CC(C)(C)O	83464524	573517922	/nfs/dbraw/zinc/51/79/22/573517922.db2.gz	WGRUDGOIAHWLAM-ZETCQYMHSA-N	1	2	156.229	0.649	10	30		ACEELO
C#CCCC[NH2+]C1(C(=O)OC)CC1	308400700	573518334	/nfs/dbraw/zinc/51/83/34/573518334.db2.gz	GZDGRZQHXGHNQE-UHFFFAOYSA-N	1	2	181.235	0.695	10	30		ACEELO
C[N@H+](CCC#N)[C@H]1CCC(=O)C1	86618061	573520514	/nfs/dbraw/zinc/52/05/14/573520514.db2.gz	SBVJAWJBMMFICO-QMMMGPOBSA-N	1	2	166.224	0.953	10	30		ACEELO
C[N@@H+](CCC#N)[C@H]1CCC(=O)C1	86618061	573520532	/nfs/dbraw/zinc/52/05/32/573520532.db2.gz	SBVJAWJBMMFICO-QMMMGPOBSA-N	1	2	166.224	0.953	10	30		ACEELO
CN(C)c1cc(CC=O)cc[nH+]1	107328187	573521079	/nfs/dbraw/zinc/52/10/79/573521079.db2.gz	XRSSRNKUVNPGMC-UHFFFAOYSA-N	1	2	164.208	0.889	10	30		ACEELO
O=CCc1[nH+]cn2c1CCCC2	107328194	573521243	/nfs/dbraw/zinc/52/12/43/573521243.db2.gz	ZCIAGKHHIBFUCG-UHFFFAOYSA-N	1	2	164.208	0.961	10	30		ACEELO
CC(C)(C)C[C@@H](O)[C@@H]([NH3+])C#N	259614005	573522268	/nfs/dbraw/zinc/52/22/68/573522268.db2.gz	FDAPJTGPWQSORE-NKWVEPMBSA-N	1	2	156.229	0.634	10	30		ACEELO
N#C[C@H](N)Cc1cn2c([nH+]1)CCC2	259486952	573524993	/nfs/dbraw/zinc/52/49/93/573524993.db2.gz	AWOQSWHSCJBYLJ-SSDOTTSWSA-N	1	2	176.223	0.223	10	30		ACEELO
CC(C)(C)C[C@H](O)[C@H]([NH3+])C#N	259614011	573525007	/nfs/dbraw/zinc/52/50/07/573525007.db2.gz	FDAPJTGPWQSORE-RQJHMYQMSA-N	1	2	156.229	0.634	10	30		ACEELO
CC(C)(C)C[C@@H](O)[C@H]([NH3+])C#N	259614009	573525324	/nfs/dbraw/zinc/52/53/24/573525324.db2.gz	FDAPJTGPWQSORE-RNFRBKRXSA-N	1	2	156.229	0.634	10	30		ACEELO
N#C[C@@H](N)Cc1cn2c([nH+]1)CCC2	259486957	573525552	/nfs/dbraw/zinc/52/55/52/573525552.db2.gz	AWOQSWHSCJBYLJ-ZETCQYMHSA-N	1	2	176.223	0.223	10	30		ACEELO
CC(C)(C)C[C@H](O)[C@@H]([NH3+])C#N	259614004	573525871	/nfs/dbraw/zinc/52/58/71/573525871.db2.gz	FDAPJTGPWQSORE-BQBZGAKWSA-N	1	2	156.229	0.634	10	30		ACEELO
CNC(=O)C1CCC(C#N)([NH2+]C)CC1	258759914	573528462	/nfs/dbraw/zinc/52/84/62/573528462.db2.gz	OYYWATLGXVBJMJ-UHFFFAOYSA-N	1	2	195.266	0.404	10	30		ACEELO
COc1nccc(N)c1[C@H]([NH3+])CC#N	238427662	573529171	/nfs/dbraw/zinc/52/91/71/573529171.db2.gz	NNAHLZGXHDVZLM-ZCFIWIBFSA-N	1	2	192.222	0.586	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@@H](OC)C1	86623538	573529553	/nfs/dbraw/zinc/52/95/53/573529553.db2.gz	DCQUPTJZUWGCOC-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
C[NH2+][C@@]1(C#N)CC[C@@H](OC)C1	86623540	573529593	/nfs/dbraw/zinc/52/95/93/573529593.db2.gz	DCQUPTJZUWGCOC-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
CCn1c[nH+]cc1C/C(N)=N/O	107331191	573529863	/nfs/dbraw/zinc/52/98/63/573529863.db2.gz	JOKLRSXBJWTWPQ-UHFFFAOYSA-N	1	2	168.200	0.192	10	30		ACEELO
C[NH2+][C@@]1(C#N)CC[C@H](n2cncn2)C1	86623138	573529946	/nfs/dbraw/zinc/52/99/46/573529946.db2.gz	VSFIEBUSFIRGQT-IUCAKERBSA-N	1	2	191.238	0.485	10	30		ACEELO
C[NH2+][C@@]1(C#N)CC[C@H](OC)C1	86623536	573530774	/nfs/dbraw/zinc/53/07/74/573530774.db2.gz	DCQUPTJZUWGCOC-YUMQZZPRSA-N	1	2	154.213	0.667	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@H](OC)C1	86623534	573530816	/nfs/dbraw/zinc/53/08/16/573530816.db2.gz	DCQUPTJZUWGCOC-JGVFFNPUSA-N	1	2	154.213	0.667	10	30		ACEELO
N#Cc1cc(C(=O)C[NH3+])c(O)cc1O	258053540	573533280	/nfs/dbraw/zinc/53/32/80/573533280.db2.gz	KRYCFTOEYPENRG-UHFFFAOYSA-N	1	2	192.174	0.111	10	30		ACEELO
CN(C)c1cc[nH+]cc1/C(N)=N\O	107340410	573533481	/nfs/dbraw/zinc/53/34/81/573533481.db2.gz	GMYSIQIEJGERII-UHFFFAOYSA-N	1	2	180.211	0.242	10	30		ACEELO
C[NH2+][C@@]1(C#N)CC[C@@H](n2cncn2)C1	86623142	573533637	/nfs/dbraw/zinc/53/36/37/573533637.db2.gz	VSFIEBUSFIRGQT-BDAKNGLRSA-N	1	2	191.238	0.485	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@H](OCCOC)C1	86623430	573533777	/nfs/dbraw/zinc/53/37/77/573533777.db2.gz	BJBYUGORMSHEDN-VHSXEESVSA-N	1	2	198.266	0.684	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@H](n2cncn2)C1	86623135	573533960	/nfs/dbraw/zinc/53/39/60/573533960.db2.gz	VSFIEBUSFIRGQT-DTWKUNHWSA-N	1	2	191.238	0.485	10	30		ACEELO
N#C[C@@H]1CN(c2cc[nH+]cc2)CCO1	86655633	573539905	/nfs/dbraw/zinc/53/99/05/573539905.db2.gz	FBHGDCCAYILLNW-SNVBAGLBSA-N	1	2	189.218	0.810	10	30		ACEELO
CC#CC[NH2+][C@H](C)c1cn(CC)nn1	715884649	573539743	/nfs/dbraw/zinc/53/97/43/573539743.db2.gz	PLHLQBJGCBVWQT-SECBINFHSA-N	1	2	192.266	0.972	10	30		ACEELO
C=C(C)C(=O)[C@H]1C[N@H+](CC)CCO1	86653760	573540006	/nfs/dbraw/zinc/54/00/06/573540006.db2.gz	GSUCGNAKERYCSV-SECBINFHSA-N	1	2	183.251	0.852	10	30		ACEELO
C=C(C)C(=O)[C@H]1C[N@@H+](CC)CCO1	86653760	573540010	/nfs/dbraw/zinc/54/00/10/573540010.db2.gz	GSUCGNAKERYCSV-SECBINFHSA-N	1	2	183.251	0.852	10	30		ACEELO
CC#CC[NH2+][C@@H](C)c1cn(CC)nn1	715884652	573540355	/nfs/dbraw/zinc/54/03/55/573540355.db2.gz	PLHLQBJGCBVWQT-VIFPVBQESA-N	1	2	192.266	0.972	10	30		ACEELO
CCCOc1cnn(C[C@H]([NH3+])C#N)c1	308615448	573540510	/nfs/dbraw/zinc/54/05/10/573540510.db2.gz	ZVRJKGSTJOCASR-MRVPVSSYSA-N	1	2	194.238	0.523	10	30		ACEELO
CCCOc1cnn(C[C@@H]([NH3+])C#N)c1	308615449	573542796	/nfs/dbraw/zinc/54/27/96/573542796.db2.gz	ZVRJKGSTJOCASR-QMMMGPOBSA-N	1	2	194.238	0.523	10	30		ACEELO
CCC[N@H+](CC(N)=O)[C@@H](CC)CC#N	308611431	573543757	/nfs/dbraw/zinc/54/37/57/573543757.db2.gz	MXRBYLDIRRLCEC-VIFPVBQESA-N	1	2	197.282	0.876	10	30		ACEELO
CCC[N@@H+](CC(N)=O)[C@@H](CC)CC#N	308611431	573543764	/nfs/dbraw/zinc/54/37/64/573543764.db2.gz	MXRBYLDIRRLCEC-VIFPVBQESA-N	1	2	197.282	0.876	10	30		ACEELO
N/C(CC[C@H]1CCCO1)=[NH+]\O	83526933	573543924	/nfs/dbraw/zinc/54/39/24/573543924.db2.gz	FGLKHIJBAMVSER-ZCFIWIBFSA-N	1	2	158.201	0.692	10	30		ACEELO
COC(=O)C[C@H]1[C@H](C#N)CCC[N@@H+]1C	259502069	573549108	/nfs/dbraw/zinc/54/91/08/573549108.db2.gz	AUXCHDDKFISBPX-IUCAKERBSA-N	1	2	196.250	0.783	10	30		ACEELO
COC(=O)C[C@H]1[C@H](C#N)CCC[N@H+]1C	259502069	573549113	/nfs/dbraw/zinc/54/91/13/573549113.db2.gz	AUXCHDDKFISBPX-IUCAKERBSA-N	1	2	196.250	0.783	10	30		ACEELO
N#C[C@@H]1[NH2+]CCC12CC2	259505543	573547110	/nfs/dbraw/zinc/54/71/10/573547110.db2.gz	BHKZNUJKZFICJR-LURJTMIESA-N	1	2	122.171	0.652	10	30		ACEELO
CN(C)C=[NH+]c1ncc2nc[nH]c2n1	224291049	573547213	/nfs/dbraw/zinc/54/72/13/573547213.db2.gz	LODPSZGVXANKMA-LFYBBSHMSA-N	1	2	190.210	0.574	10	30		ACEELO
COC(=O)C[C@@H]1[C@H](C#N)CCC[N@@H+]1C	259502067	573548567	/nfs/dbraw/zinc/54/85/67/573548567.db2.gz	AUXCHDDKFISBPX-DTWKUNHWSA-N	1	2	196.250	0.783	10	30		ACEELO
COC(=O)C[C@@H]1[C@H](C#N)CCC[N@H+]1C	259502067	573548571	/nfs/dbraw/zinc/54/85/71/573548571.db2.gz	AUXCHDDKFISBPX-DTWKUNHWSA-N	1	2	196.250	0.783	10	30		ACEELO
COC(=O)C[C@@H]1[C@@H](C#N)CCC[N@@H+]1C	259502071	573551729	/nfs/dbraw/zinc/55/17/29/573551729.db2.gz	AUXCHDDKFISBPX-RKDXNWHRSA-N	1	2	196.250	0.783	10	30		ACEELO
COC(=O)C[C@@H]1[C@@H](C#N)CCC[N@H+]1C	259502071	573551733	/nfs/dbraw/zinc/55/17/33/573551733.db2.gz	AUXCHDDKFISBPX-RKDXNWHRSA-N	1	2	196.250	0.783	10	30		ACEELO
C[C@@]([NH3+])(CO)c1cc(C#N)ccc1O	238437238	573550820	/nfs/dbraw/zinc/55/08/20/573550820.db2.gz	MTRAQBGEXCDUPX-SNVBAGLBSA-N	1	2	192.218	0.430	10	30		ACEELO
N#C[C@H]1[NH2+]CCC12CC2	259505545	573552637	/nfs/dbraw/zinc/55/26/37/573552637.db2.gz	BHKZNUJKZFICJR-ZCFIWIBFSA-N	1	2	122.171	0.652	10	30		ACEELO
C[C@@]([NH3+])(C#N)Cc1ccc(O)c(O)c1	145160367	573560773	/nfs/dbraw/zinc/56/07/73/573560773.db2.gz	VGZANEPZAWSYTJ-JTQLQIEISA-N	1	2	192.218	0.881	10	30		ACEELO
C[C@]([NH3+])(C#N)Cc1ccc(O)c(O)c1	145160157	573561572	/nfs/dbraw/zinc/56/15/72/573561572.db2.gz	VGZANEPZAWSYTJ-SNVBAGLBSA-N	1	2	192.218	0.881	10	30		ACEELO
CC[NH+]1CC(n2cc(C#N)cn2)C1	257831044	573562168	/nfs/dbraw/zinc/56/21/68/573562168.db2.gz	JJVCABSCVFIBDX-UHFFFAOYSA-N	1	2	176.223	0.631	10	30		ACEELO
C#CCCOc1cc(N)[nH+]c(N)n1	236349820	573564563	/nfs/dbraw/zinc/56/45/63/573564563.db2.gz	MUPORIXLUMYEPW-UHFFFAOYSA-N	1	2	178.195	0.043	10	30		ACEELO
OCC[C@@H](O)C/[NH+]=C\c1ccccc1	308623881	573566966	/nfs/dbraw/zinc/56/69/66/573566966.db2.gz	ITONWKNQCCJFAJ-HQQGHWSLSA-N	1	2	193.246	0.849	10	30		ACEELO
Cc1ccc([C@H]([NH3+])C=O)o1	259511488	573569266	/nfs/dbraw/zinc/56/92/66/573569266.db2.gz	VEJDUCONRPLYHS-ZCFIWIBFSA-N	1	2	139.154	0.787	10	30		ACEELO
C=C[C@H]1CCC[NH2+][C@H]1C(=O)OC	211924991	573570628	/nfs/dbraw/zinc/57/06/28/573570628.db2.gz	JWSAANMYPJDQJR-JGVFFNPUSA-N	1	2	169.224	0.714	10	30		ACEELO
Cn1nc2c(c1C#N)C[N@@H+](C)CC2	257832337	573570894	/nfs/dbraw/zinc/57/08/94/573570894.db2.gz	KAAVPBPCUOZFGQ-UHFFFAOYSA-N	1	2	176.223	0.280	10	30		ACEELO
Cn1nc2c(c1C#N)C[N@H+](C)CC2	257832337	573570900	/nfs/dbraw/zinc/57/09/00/573570900.db2.gz	KAAVPBPCUOZFGQ-UHFFFAOYSA-N	1	2	176.223	0.280	10	30		ACEELO
C=CC(=O)Cc1ccc[nH+]c1N	236369539	573572478	/nfs/dbraw/zinc/57/24/78/573572478.db2.gz	IUFRZLUSPZEOEH-UHFFFAOYSA-N	1	2	162.192	0.961	10	30		ACEELO
COC1=CC(=O)C=C(C(C)=O)C1=[NH2+]	238444547	573577702	/nfs/dbraw/zinc/57/77/02/573577702.db2.gz	KMAZKPWXJRICGI-UHFFFAOYSA-N	1	2	179.175	0.635	10	30		ACEELO
C[C@@H]1SCC[C@@H]1[C@@H]([NH3+])C#N	259517108	573579721	/nfs/dbraw/zinc/57/97/21/573579721.db2.gz	CRHZLLVACCRSGZ-ACZMJKKPSA-N	1	2	156.254	0.979	10	30		ACEELO
C#CCCC[N@@H+](C)Cc1nnc[nH]1	308401815	573579739	/nfs/dbraw/zinc/57/97/39/573579739.db2.gz	HMHWVNJTDINRRQ-UHFFFAOYSA-N	1	2	178.239	0.650	10	30		ACEELO
C#CCCC[N@H+](C)Cc1nnc[nH]1	308401815	573579745	/nfs/dbraw/zinc/57/97/45/573579745.db2.gz	HMHWVNJTDINRRQ-UHFFFAOYSA-N	1	2	178.239	0.650	10	30		ACEELO
COCCC(C)(C)/C(N)=[NH+]/O	83639818	573580292	/nfs/dbraw/zinc/58/02/92/573580292.db2.gz	XJMODBAKKVAYJI-UHFFFAOYSA-N	1	2	160.217	0.796	10	30		ACEELO
N#Cc1ccc2c(c1)C(=[NH2+])NC2=N	144417520	573580505	/nfs/dbraw/zinc/58/05/05/573580505.db2.gz	INYIRIRLWHMJMO-UHFFFAOYSA-N	1	2	170.175	0.812	10	30		ACEELO
CC(C)(CCO)/C(N)=[NH+]/O	83639999	573581005	/nfs/dbraw/zinc/58/10/05/573581005.db2.gz	YUISLKLNYHWLSL-UHFFFAOYSA-N	1	2	146.190	0.141	10	30		ACEELO
C#CCCO[NH+]=C(N)[C@H](C)OCC	308402134	573581559	/nfs/dbraw/zinc/58/15/59/573581559.db2.gz	HMYGFUSAYJJQSP-QMMMGPOBSA-N	1	2	184.239	0.724	10	30		ACEELO
C#CCCCC[NH2+][C@H]1CCOC1=O	308402916	573581860	/nfs/dbraw/zinc/58/18/60/573581860.db2.gz	JNKOIDUTIBTBCA-VIFPVBQESA-N	1	2	181.235	0.695	10	30		ACEELO
CC(C)(CCCO)/C(N)=[NH+]/O	83643252	573582285	/nfs/dbraw/zinc/58/22/85/573582285.db2.gz	VWHKHSXHYGUZMV-UHFFFAOYSA-N	1	2	160.217	0.532	10	30		ACEELO
CC(C)(C#N)CC[NH+]1CC(O)C1	83640409	573582648	/nfs/dbraw/zinc/58/26/48/573582648.db2.gz	HAFGDGQKAIYWCJ-UHFFFAOYSA-N	1	2	168.240	0.603	10	30		ACEELO
C#CCCO[NH+]=C(N)[C@@H](C)OCC	308402133	573582773	/nfs/dbraw/zinc/58/27/73/573582773.db2.gz	HMYGFUSAYJJQSP-MRVPVSSYSA-N	1	2	184.239	0.724	10	30		ACEELO
C#CCCCC[NH2+][C@@H]1CCOC1=O	308402915	573583208	/nfs/dbraw/zinc/58/32/08/573583208.db2.gz	JNKOIDUTIBTBCA-SECBINFHSA-N	1	2	181.235	0.695	10	30		ACEELO
Cn1cnc([C@H]2C[C@H](C#N)CC[NH2+]2)n1	259615386	573583396	/nfs/dbraw/zinc/58/33/96/573583396.db2.gz	GXPXFCNMDPTBTH-HTQZYQBOSA-N	1	2	191.238	0.379	10	30		ACEELO
COc1c[nH]c([C@H]([NH3+])CC#N)c1	238442706	573585093	/nfs/dbraw/zinc/58/50/93/573585093.db2.gz	QNTNRATWOFDOMQ-SSDOTTSWSA-N	1	2	165.196	0.937	10	30		ACEELO
Cn1cnc([C@@H]2C[C@H](C#N)CC[NH2+]2)n1	259615394	573584844	/nfs/dbraw/zinc/58/48/44/573584844.db2.gz	GXPXFCNMDPTBTH-SFYZADRCSA-N	1	2	191.238	0.379	10	30		ACEELO
COC[C@@H](C)C[N@H+](C)C[C@@H](N)C#N	308402127	573585330	/nfs/dbraw/zinc/58/53/30/573585330.db2.gz	JFVCUHZFWHHGKK-IUCAKERBSA-N	1	2	185.271	0.052	10	30		ACEELO
COC[C@@H](C)C[N@@H+](C)C[C@@H](N)C#N	308402127	573585336	/nfs/dbraw/zinc/58/53/36/573585336.db2.gz	JFVCUHZFWHHGKK-IUCAKERBSA-N	1	2	185.271	0.052	10	30		ACEELO
COC[C@H](C)C[N@H+](C)C[C@@H](N)C#N	308402125	573585372	/nfs/dbraw/zinc/58/53/72/573585372.db2.gz	JFVCUHZFWHHGKK-BDAKNGLRSA-N	1	2	185.271	0.052	10	30		ACEELO
COC[C@H](C)C[N@@H+](C)C[C@@H](N)C#N	308402125	573585377	/nfs/dbraw/zinc/58/53/77/573585377.db2.gz	JFVCUHZFWHHGKK-BDAKNGLRSA-N	1	2	185.271	0.052	10	30		ACEELO
N#CCN(CC#N)Cc1c[nH+]c[nH]1	308404381	573589837	/nfs/dbraw/zinc/58/98/37/573589837.db2.gz	KRPHQXFQVBLMOJ-UHFFFAOYSA-N	1	2	175.195	0.259	10	30		ACEELO
N#CCN(CC#N)Cc1c[nH]c[nH+]1	308404381	573589843	/nfs/dbraw/zinc/58/98/43/573589843.db2.gz	KRPHQXFQVBLMOJ-UHFFFAOYSA-N	1	2	175.195	0.259	10	30		ACEELO
COc1c[nH]cc1[C@H]([NH3+])CC#N	238443177	573591646	/nfs/dbraw/zinc/59/16/46/573591646.db2.gz	LLCWFLLGDPNBMY-SSDOTTSWSA-N	1	2	165.196	0.937	10	30		ACEELO
CC[C@@H](C#N)[NH2+]CC1CN(C(C)=O)C1	308631895	573595412	/nfs/dbraw/zinc/59/54/12/573595412.db2.gz	ZGHMFNGOSSRSTH-JTQLQIEISA-N	1	2	195.266	0.356	10	30		ACEELO
C=C(C[NH+]1CC(OC)C1)C(=O)OCC	308632673	573595654	/nfs/dbraw/zinc/59/56/54/573595654.db2.gz	ZPWDTVPBQCFZGG-UHFFFAOYSA-N	1	2	199.250	0.436	10	30		ACEELO
Cc1nc(C[C@@H]([NH3+])C#N)co1	259616175	573597689	/nfs/dbraw/zinc/59/76/89/573597689.db2.gz	FKXWAMMTIQZDGQ-ZCFIWIBFSA-N	1	2	151.169	0.376	10	30		ACEELO
N#Cc1cccn1-c1cc[nH+]c(N)n1	236387140	573601095	/nfs/dbraw/zinc/60/10/95/573601095.db2.gz	ASXLLYFJCRVANZ-UHFFFAOYSA-N	1	2	185.190	0.721	10	30		ACEELO
COc1cc(C#N)c2[nH+]cc(N)n2c1	238457180	573601234	/nfs/dbraw/zinc/60/12/34/573601234.db2.gz	YBHSKXVNCSHTME-UHFFFAOYSA-N	1	2	188.190	0.797	10	30		ACEELO
CC[C@@H](C=O)[NH+]1CCOCC1	75543086	573603080	/nfs/dbraw/zinc/60/30/80/573603080.db2.gz	YVWYQRLLUSZQNG-QMMMGPOBSA-N	1	2	157.213	0.296	10	30		ACEELO
C#CC[N@@H+](CCO)Cc1ccno1	393541220	573603436	/nfs/dbraw/zinc/60/34/36/573603436.db2.gz	ZMDZBNGWOQIOJM-UHFFFAOYSA-N	1	2	180.207	0.102	10	30		ACEELO
C#CC[N@H+](CCO)Cc1ccno1	393541220	573603442	/nfs/dbraw/zinc/60/34/42/573603442.db2.gz	ZMDZBNGWOQIOJM-UHFFFAOYSA-N	1	2	180.207	0.102	10	30		ACEELO
Cc1cn(C)nc1C[C@H]([NH3+])C#N	259616287	573604619	/nfs/dbraw/zinc/60/46/19/573604619.db2.gz	HOBDXPCFVRWGOU-ZETCQYMHSA-N	1	2	164.212	0.122	10	30		ACEELO
Cc1cn(C)nc1C[C@@H]([NH3+])C#N	259616282	573604883	/nfs/dbraw/zinc/60/48/83/573604883.db2.gz	HOBDXPCFVRWGOU-SSDOTTSWSA-N	1	2	164.212	0.122	10	30		ACEELO
Cn1cc[nH+]c1CCCC=O	86753702	573605059	/nfs/dbraw/zinc/60/50/59/573605059.db2.gz	LZIMLPGCWMRGFC-UHFFFAOYSA-N	1	2	152.197	0.942	10	30		ACEELO
C[C@@H]1[C@H](C#N)[C@@H](O)CC[N@@H+]1C	259528274	573607952	/nfs/dbraw/zinc/60/79/52/573607952.db2.gz	DZHBAMBBJAVPCR-CSMHCCOUSA-N	1	2	154.213	0.211	10	30		ACEELO
C[C@@H]1[C@H](C#N)[C@@H](O)CC[N@H+]1C	259528274	573607957	/nfs/dbraw/zinc/60/79/57/573607957.db2.gz	DZHBAMBBJAVPCR-CSMHCCOUSA-N	1	2	154.213	0.211	10	30		ACEELO
C[C@@H]1[C@@H](C#N)[C@@H](O)CC[N@@H+]1C	259528278	573608026	/nfs/dbraw/zinc/60/80/26/573608026.db2.gz	DZHBAMBBJAVPCR-PRJMDXOYSA-N	1	2	154.213	0.211	10	30		ACEELO
C[C@@H]1[C@@H](C#N)[C@@H](O)CC[N@H+]1C	259528278	573608033	/nfs/dbraw/zinc/60/80/33/573608033.db2.gz	DZHBAMBBJAVPCR-PRJMDXOYSA-N	1	2	154.213	0.211	10	30		ACEELO
CC1=C(CC[NH3+])C(=O)C=C(O)C1=O	238448595	573608775	/nfs/dbraw/zinc/60/87/75/573608775.db2.gz	LUWISORASIMSCC-UHFFFAOYSA-N	1	2	181.191	0.245	10	30		ACEELO
C[N@H+](CC(=O)CC#N)Cc1cc[nH]c1	259130553	573609023	/nfs/dbraw/zinc/60/90/23/573609023.db2.gz	CUMFJOFZMNEZAA-UHFFFAOYSA-N	1	2	191.234	0.929	10	30		ACEELO
C[N@@H+](CC(=O)CC#N)Cc1cc[nH]c1	259130553	573609029	/nfs/dbraw/zinc/60/90/29/573609029.db2.gz	CUMFJOFZMNEZAA-UHFFFAOYSA-N	1	2	191.234	0.929	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1nc2n(n1)CCCC2	259528103	573610636	/nfs/dbraw/zinc/61/06/36/573610636.db2.gz	BLGZENDSQJXENY-ZETCQYMHSA-N	1	2	191.238	0.008	10	30		ACEELO
CCC(=O)C#CN1CC[NH+](C)CC1	259126392	573612328	/nfs/dbraw/zinc/61/23/28/573612328.db2.gz	JAQZDNCDNSBRDO-UHFFFAOYSA-N	1	2	180.251	0.174	10	30		ACEELO
C[C@@H]1[C@H](C#N)[C@H](O)CC[N@@H+]1C	259528276	573611920	/nfs/dbraw/zinc/61/19/20/573611920.db2.gz	DZHBAMBBJAVPCR-GJMOJQLCSA-N	1	2	154.213	0.211	10	30		ACEELO
C[C@@H]1[C@H](C#N)[C@H](O)CC[N@H+]1C	259528276	573611923	/nfs/dbraw/zinc/61/19/23/573611923.db2.gz	DZHBAMBBJAVPCR-GJMOJQLCSA-N	1	2	154.213	0.211	10	30		ACEELO
N#C[C@H]([NH3+])Cc1nc2n(n1)CCCC2	259528100	573612831	/nfs/dbraw/zinc/61/28/31/573612831.db2.gz	BLGZENDSQJXENY-SSDOTTSWSA-N	1	2	191.238	0.008	10	30		ACEELO
C=CCNC(=O)C[NH2+][C@H](C)[C@@H](C)C#N	308641981	573615319	/nfs/dbraw/zinc/61/53/19/573615319.db2.gz	FFDOBTRPKYGVMR-DTWKUNHWSA-N	1	2	195.266	0.426	10	30		ACEELO
C#CCC[C@H]([NH3+])c1ncn[nH]1	83746281	573615517	/nfs/dbraw/zinc/61/55/17/573615517.db2.gz	OGLHMJHOSOBCIR-LURJTMIESA-N	1	2	150.185	0.218	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+]1CCCNC(=O)C1	83747767	573616498	/nfs/dbraw/zinc/61/64/98/573616498.db2.gz	CFMBXQSLTNNIBI-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
CC[C@@H](CC#N)[N@H+]1CCCNC(=O)C1	83747767	573616503	/nfs/dbraw/zinc/61/65/03/573616503.db2.gz	CFMBXQSLTNNIBI-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
CC#CC[C@@H]([NH3+])c1nc[nH]n1	83746390	573617515	/nfs/dbraw/zinc/61/75/15/573617515.db2.gz	QGFNLUZHDMCPPW-ZCFIWIBFSA-N	1	2	150.185	0.218	10	30		ACEELO
C[N@H+](CCC#N)CCn1cc(N)cn1	50614634	573618444	/nfs/dbraw/zinc/61/84/44/573618444.db2.gz	SPFMQYOBKWQZLV-UHFFFAOYSA-N	1	2	193.254	0.311	10	30		ACEELO
C[N@@H+](CCC#N)CCn1cc(N)cn1	50614634	573618452	/nfs/dbraw/zinc/61/84/52/573618452.db2.gz	SPFMQYOBKWQZLV-UHFFFAOYSA-N	1	2	193.254	0.311	10	30		ACEELO
COC[N@@H+]1CCC[C@H](C=O)C1	83749440	573619225	/nfs/dbraw/zinc/61/92/25/573619225.db2.gz	OUIKGQHIZVLHJJ-QMMMGPOBSA-N	1	2	157.213	0.501	10	30		ACEELO
COC[N@H+]1CCC[C@H](C=O)C1	83749440	573619235	/nfs/dbraw/zinc/61/92/35/573619235.db2.gz	OUIKGQHIZVLHJJ-QMMMGPOBSA-N	1	2	157.213	0.501	10	30		ACEELO
C=CCNC(=O)C[NH2+][C@H](C)[C@H](C)C#N	308641983	573619440	/nfs/dbraw/zinc/61/94/40/573619440.db2.gz	FFDOBTRPKYGVMR-RKDXNWHRSA-N	1	2	195.266	0.426	10	30		ACEELO
COC[NH+]1CCC(C=O)CC1	83755709	573619567	/nfs/dbraw/zinc/61/95/67/573619567.db2.gz	IAQIOOAHJBZWMD-UHFFFAOYSA-N	1	2	157.213	0.501	10	30		ACEELO
C[C@H](NC(=O)C[NH2+]CCC#N)C1CC1	308643768	573620065	/nfs/dbraw/zinc/62/00/65/573620065.db2.gz	GHRIMLPTEXBUCY-QMMMGPOBSA-N	1	2	195.266	0.404	10	30		ACEELO
C[C@@H](NC(=O)C[NH2+]CCC#N)C1CC1	308643767	573620120	/nfs/dbraw/zinc/62/01/20/573620120.db2.gz	GHRIMLPTEXBUCY-MRVPVSSYSA-N	1	2	195.266	0.404	10	30		ACEELO
COC[N@@H+]1CCC[C@@H](C=O)C1	83749441	573620456	/nfs/dbraw/zinc/62/04/56/573620456.db2.gz	OUIKGQHIZVLHJJ-MRVPVSSYSA-N	1	2	157.213	0.501	10	30		ACEELO
COC[N@H+]1CCC[C@@H](C=O)C1	83749441	573620459	/nfs/dbraw/zinc/62/04/59/573620459.db2.gz	OUIKGQHIZVLHJJ-MRVPVSSYSA-N	1	2	157.213	0.501	10	30		ACEELO
C[NH+](C)CCc1[nH]c(=O)ncc1C#N	259531992	573623117	/nfs/dbraw/zinc/62/31/17/573623117.db2.gz	BVCWAXUMXAGHRF-UHFFFAOYSA-N	1	2	192.222	0.158	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1ccns1	259615887	573624242	/nfs/dbraw/zinc/62/42/42/573624242.db2.gz	FHOZGWQXPZRHPL-YFKPBYRVSA-N	1	2	153.210	0.536	10	30		ACEELO
N#CCC[N@@H+](CC[C@@H](O)CO)C1CC1	308650386	573626739	/nfs/dbraw/zinc/62/67/39/573626739.db2.gz	JUUKCOUXSPGRFP-SNVBAGLBSA-N	1	2	198.266	0.108	10	30		ACEELO
N#CCC[N@H+](CC[C@@H](O)CO)C1CC1	308650386	573626741	/nfs/dbraw/zinc/62/67/41/573626741.db2.gz	JUUKCOUXSPGRFP-SNVBAGLBSA-N	1	2	198.266	0.108	10	30		ACEELO
C=C[C@@H](NC1C[NH+](CC)C1)C(=O)OC	393586125	573633179	/nfs/dbraw/zinc/63/31/79/573633179.db2.gz	AEEIEIDOUZGISA-SECBINFHSA-N	1	2	198.266	0.008	10	30		ACEELO
N#C[C@@H]([NH3+])[C@@H](O)Cc1ccco1	259535962	573633627	/nfs/dbraw/zinc/63/36/27/573633627.db2.gz	FTVFGULRFZNXPC-SFYZADRCSA-N	1	2	166.180	0.034	10	30		ACEELO
C[C@H]1C[N@H+](C)C[C@@H](CC#N)C1=O	238461254	573635353	/nfs/dbraw/zinc/63/53/53/573635353.db2.gz	QFOZCESPEZRYDY-JGVFFNPUSA-N	1	2	166.224	0.667	10	30		ACEELO
C[C@H]1C[N@@H+](C)C[C@@H](CC#N)C1=O	238461254	573635357	/nfs/dbraw/zinc/63/53/57/573635357.db2.gz	QFOZCESPEZRYDY-JGVFFNPUSA-N	1	2	166.224	0.667	10	30		ACEELO
N#C[C@@H]([NH3+])[C@H](O)Cc1ccco1	259535958	573635358	/nfs/dbraw/zinc/63/53/58/573635358.db2.gz	FTVFGULRFZNXPC-HTQZYQBOSA-N	1	2	166.180	0.034	10	30		ACEELO
C=CC[N@@H+](CC(=O)[O-])[C@@H]1CCC[NH2+]C1	308893776	573635376	/nfs/dbraw/zinc/63/53/76/573635376.db2.gz	YSDNBVYXFHUTHH-SECBINFHSA-N	1	2	198.266	0.311	10	30		ACEELO
C=CC[N@H+](CC(=O)[O-])[C@@H]1CCC[NH2+]C1	308893776	573635384	/nfs/dbraw/zinc/63/53/84/573635384.db2.gz	YSDNBVYXFHUTHH-SECBINFHSA-N	1	2	198.266	0.311	10	30		ACEELO
C=CC[N@@H+](CC(=O)[O-])[C@H]1CCC[NH2+]C1	308893777	573636789	/nfs/dbraw/zinc/63/67/89/573636789.db2.gz	YSDNBVYXFHUTHH-VIFPVBQESA-N	1	2	198.266	0.311	10	30		ACEELO
C=CC[N@H+](CC(=O)[O-])[C@H]1CCC[NH2+]C1	308893777	573636792	/nfs/dbraw/zinc/63/67/92/573636792.db2.gz	YSDNBVYXFHUTHH-VIFPVBQESA-N	1	2	198.266	0.311	10	30		ACEELO
C[C@@H](C#N)[C@@H]1[NH2+]CCc2c1cnn2C	259538927	573640027	/nfs/dbraw/zinc/64/00/27/573640027.db2.gz	CIHUGRZHZBBIRJ-XVKPBYJWSA-N	1	2	190.250	0.767	10	30		ACEELO
C[C@@H](C#N)[C@@H](C)[NH2+]CCc1nc[nH]n1	308651988	573640941	/nfs/dbraw/zinc/64/09/41/573640941.db2.gz	LEKRKPWOICASAJ-JGVFFNPUSA-N	1	2	193.254	0.485	10	30		ACEELO
C[C@H](C#N)[C@@H]1[NH2+]CCc2c1cnn2C	259538924	573641297	/nfs/dbraw/zinc/64/12/97/573641297.db2.gz	CIHUGRZHZBBIRJ-XCBNKYQSSA-N	1	2	190.250	0.767	10	30		ACEELO
C[C@H](C#N)[C@H]1[NH2+]CCc2c1cnn2C	259538920	573641397	/nfs/dbraw/zinc/64/13/97/573641397.db2.gz	CIHUGRZHZBBIRJ-GMSGAONNSA-N	1	2	190.250	0.767	10	30		ACEELO
C[C@H](C#N)[C@H](C)[NH2+]CCc1nc[nH]n1	308651989	573641819	/nfs/dbraw/zinc/64/18/19/573641819.db2.gz	LEKRKPWOICASAJ-SFYZADRCSA-N	1	2	193.254	0.485	10	30		ACEELO
NC(=[NH2+])NC(=O)c1ccnc(Cl)c1	96746391	573641851	/nfs/dbraw/zinc/64/18/51/573641851.db2.gz	OPWJQDKNKOIEST-UHFFFAOYSA-N	1	2	198.613	0.149	10	30		ACEELO
C[C@H](C#N)[C@@H](C)[NH2+]CCc1nc[nH]n1	308651987	573641946	/nfs/dbraw/zinc/64/19/46/573641946.db2.gz	LEKRKPWOICASAJ-HTQZYQBOSA-N	1	2	193.254	0.485	10	30		ACEELO
C#C[C@H](CC)NC(=O)Cn1cc[nH+]c1	308653863	573644887	/nfs/dbraw/zinc/64/48/87/573644887.db2.gz	MEXNAIYOXZEKAR-SECBINFHSA-N	1	2	191.234	0.411	10	30		ACEELO
Cc1c(C[C@@H]([NH3+])C#N)cnn1C	259616579	573644903	/nfs/dbraw/zinc/64/49/03/573644903.db2.gz	HSBYKPDRYIQKDD-MRVPVSSYSA-N	1	2	164.212	0.122	10	30		ACEELO
Cc1c(C[C@H]([NH3+])C#N)cnn1C	259616583	573645237	/nfs/dbraw/zinc/64/52/37/573645237.db2.gz	HSBYKPDRYIQKDD-QMMMGPOBSA-N	1	2	164.212	0.122	10	30		ACEELO
C#C[C@@H](CC)NC(=O)Cn1cc[nH+]c1	308653864	573645267	/nfs/dbraw/zinc/64/52/67/573645267.db2.gz	MEXNAIYOXZEKAR-VIFPVBQESA-N	1	2	191.234	0.411	10	30		ACEELO
N/C(CCCOCC(F)F)=[NH+]\O	130656232	573645885	/nfs/dbraw/zinc/64/58/85/573645885.db2.gz	DKKJNWMBLHLWQW-UHFFFAOYSA-N	1	2	182.170	0.795	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C(C)C)n1C	308655109	573648025	/nfs/dbraw/zinc/64/80/25/573648025.db2.gz	NQTURJGEOVUWFI-UHFFFAOYSA-N	1	2	192.266	0.661	10	30		ACEELO
N#C[C@H]([NH3+])Cc1cn2ccnc2s1	259542568	573651312	/nfs/dbraw/zinc/65/13/12/573651312.db2.gz	CTBCAKZOXUGYGK-ZCFIWIBFSA-N	1	2	192.247	0.789	10	30		ACEELO
N#C[C@H]([NH3+])Cc1cn2ccsc2n1	259542522	573650795	/nfs/dbraw/zinc/65/07/95/573650795.db2.gz	CSLCZXZRKGTJLD-ZCFIWIBFSA-N	1	2	192.247	0.789	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1cn2ccnc2s1	259542564	573651177	/nfs/dbraw/zinc/65/11/77/573651177.db2.gz	CTBCAKZOXUGYGK-LURJTMIESA-N	1	2	192.247	0.789	10	30		ACEELO
O=C[C@H]1[NH2+]CCc2ccc(O)c(F)c21	75643425	573660705	/nfs/dbraw/zinc/66/07/05/573660705.db2.gz	ODTCECDNWLGTDE-SSDOTTSWSA-N	1	2	195.193	0.917	10	30		ACEELO
Cc1[nH+]c2c(n1C)[C@@H](C#N)N(C)C2	259544326	573660829	/nfs/dbraw/zinc/66/08/29/573660829.db2.gz	AZBQIKODDSAULI-MRVPVSSYSA-N	1	2	176.223	0.739	10	30		ACEELO
O=C[C@@H]1[NH2+]CCc2cc(F)c(O)cc21	75643430	573662291	/nfs/dbraw/zinc/66/22/91/573662291.db2.gz	BBHWZUZVQMGTJW-VIFPVBQESA-N	1	2	195.193	0.917	10	30		ACEELO
CC1=CC(=O)C([C@H]([NH3+])CC#N)C(=O)N1	238475151	573665033	/nfs/dbraw/zinc/66/50/33/573665033.db2.gz	VYAQDIMAPIGBNJ-ZCFIWIBFSA-N	1	2	193.206	0.715	10	30		ACEELO
C[C@@H]1C[C@H]([NH2+]CCCCC#N)C(=O)O1	308661732	573666563	/nfs/dbraw/zinc/66/65/63/573666563.db2.gz	QGMIVHAJJFNZOW-BDAKNGLRSA-N	1	2	196.250	0.974	10	30		ACEELO
Cc1cc(O)c([C@H]([NH3+])CO)cc1C#N	238475677	573669724	/nfs/dbraw/zinc/66/97/24/573669724.db2.gz	IZKVHEPETGUWNW-SECBINFHSA-N	1	2	192.218	0.564	10	30		ACEELO
C[N@H+](CC=O)Cc1ccc[nH]1	258855352	573669773	/nfs/dbraw/zinc/66/97/73/573669773.db2.gz	JKABJYMOLAVBQL-UHFFFAOYSA-N	1	2	152.197	0.645	10	30		ACEELO
C[N@@H+](CC=O)Cc1ccc[nH]1	258855352	573669779	/nfs/dbraw/zinc/66/97/79/573669779.db2.gz	JKABJYMOLAVBQL-UHFFFAOYSA-N	1	2	152.197	0.645	10	30		ACEELO
N#CC[NH2+][C@H]1CCCC[C@@H]1CO	144670413	573670168	/nfs/dbraw/zinc/67/01/68/573670168.db2.gz	UCLAJFRCKNRIDM-BDAKNGLRSA-N	1	2	168.240	0.651	10	30		ACEELO
C[C@H]1C[C@@H]([NH2+]CCCCC#N)C(=O)O1	308661733	573670256	/nfs/dbraw/zinc/67/02/56/573670256.db2.gz	QGMIVHAJJFNZOW-DTWKUNHWSA-N	1	2	196.250	0.974	10	30		ACEELO
C[C@H](CC1OCCO1)[C@H]([NH3+])C#N	238467109	573671409	/nfs/dbraw/zinc/67/14/09/573671409.db2.gz	LZLWPWKLYKLFSH-RNFRBKRXSA-N	1	2	170.212	0.236	10	30		ACEELO
C[C@H](CC1OCCO1)[C@@H]([NH3+])C#N	238467091	573671572	/nfs/dbraw/zinc/67/15/72/573671572.db2.gz	LZLWPWKLYKLFSH-RQJHMYQMSA-N	1	2	170.212	0.236	10	30		ACEELO
Cc1ccc(C[C@H]([NH3+])C#N)o1	259154942	573671908	/nfs/dbraw/zinc/67/19/08/573671908.db2.gz	VAAIAQQFHRZENT-ZETCQYMHSA-N	1	2	150.181	0.981	10	30		ACEELO
C[NH2+][C@H](C#N)CCOCC(F)F	130806105	573675423	/nfs/dbraw/zinc/67/54/23/573675423.db2.gz	RDLXDUDNQVHAJD-LURJTMIESA-N	1	2	178.182	0.770	10	30		ACEELO
COc1noc(C)c1C[C@@H]([NH3+])C#N	259550783	573676386	/nfs/dbraw/zinc/67/63/86/573676386.db2.gz	CWMJIRYSHOBCCO-ZCFIWIBFSA-N	1	2	181.195	0.385	10	30		ACEELO
COc1noc(C)c1C[C@H]([NH3+])C#N	259550780	573676838	/nfs/dbraw/zinc/67/68/38/573676838.db2.gz	CWMJIRYSHOBCCO-LURJTMIESA-N	1	2	181.195	0.385	10	30		ACEELO
N#C[C@@H]([NH3+])CCOCC(F)F	130803531	573677071	/nfs/dbraw/zinc/67/70/71/573677071.db2.gz	GOMXYYMHNLFHGU-YFKPBYRVSA-N	1	2	164.155	0.509	10	30		ACEELO
C=CCOCC[NH+]1CCC(=O)CC1	393547992	573677865	/nfs/dbraw/zinc/67/78/65/573677865.db2.gz	PJMWAMBGGKLQHW-UHFFFAOYSA-N	1	2	183.251	0.854	10	30		ACEELO
O=C[C@@H]1[NH2+]CCc2c(O)ccc(F)c21	75707059	573677868	/nfs/dbraw/zinc/67/78/68/573677868.db2.gz	QWONPFUKTGGOHH-QMMMGPOBSA-N	1	2	195.193	0.917	10	30		ACEELO
CN1C[C@@H]2C3CC[NH+](CC3)[C@@H]2[C@@H]1C#N	107978442	573678022	/nfs/dbraw/zinc/67/80/22/573678022.db2.gz	CPDNDJPYAFZUCG-VWYCJHECSA-N	1	2	191.278	0.534	10	30		ACEELO
C[NH2+][C@@H](C#N)C1CSC1	259548765	573680324	/nfs/dbraw/zinc/68/03/24/573680324.db2.gz	HAJVPPBWRCTMML-LURJTMIESA-N	1	2	142.227	0.461	10	30		ACEELO
N/C(CC1CCC1)=[NH+]\O	83838919	573681316	/nfs/dbraw/zinc/68/13/16/573681316.db2.gz	GOWJYJWLSDUDJT-UHFFFAOYSA-N	1	2	128.175	0.923	10	30		ACEELO
N#CCC1(C[NH+]2CC(O)C2)CC1	83855186	573683184	/nfs/dbraw/zinc/68/31/84/573683184.db2.gz	ISDIXZAGTXBANC-UHFFFAOYSA-N	1	2	166.224	0.357	10	30		ACEELO
C[C@@H](CC#N)[NH2+]CN1CCC(=O)CC1	308674824	573688740	/nfs/dbraw/zinc/68/87/40/573688740.db2.gz	VXSJGIRNAZCHGV-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
O=C[C@H]1[NH2+]CCc2c(F)cc(O)cc21	75740972	573688940	/nfs/dbraw/zinc/68/89/40/573688940.db2.gz	AMPWWWHITFBVCQ-SNVBAGLBSA-N	1	2	195.193	0.917	10	30		ACEELO
C[C@H](CC#N)[NH2+]CN1CCC(=O)CC1	308674823	573690088	/nfs/dbraw/zinc/69/00/88/573690088.db2.gz	VXSJGIRNAZCHGV-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
C[C@H]([NH2+]Cc1ccoc1)/C(N)=N/O	130749510	573691498	/nfs/dbraw/zinc/69/14/98/573691498.db2.gz	WSSOODNVIPKQCB-LURJTMIESA-N	1	2	183.211	0.504	10	30		ACEELO
CC[N@H+](C)CC(=O)CC#N	259162371	573691705	/nfs/dbraw/zinc/69/17/05/573691705.db2.gz	GSMIJYVNBNADSJ-UHFFFAOYSA-N	1	2	140.186	0.421	10	30		ACEELO
CC[N@@H+](C)CC(=O)CC#N	259162371	573691707	/nfs/dbraw/zinc/69/17/07/573691707.db2.gz	GSMIJYVNBNADSJ-UHFFFAOYSA-N	1	2	140.186	0.421	10	30		ACEELO
CC(C)[C@@H](C#N)[N@@H+]1CCC[C@@H]1CO	259558607	573692839	/nfs/dbraw/zinc/69/28/39/573692839.db2.gz	UYJVGPYCCWYPJG-NXEZZACHSA-N	1	2	182.267	0.991	10	30		ACEELO
CC(C)[C@@H](C#N)[N@H+]1CCC[C@@H]1CO	259558607	573692843	/nfs/dbraw/zinc/69/28/43/573692843.db2.gz	UYJVGPYCCWYPJG-NXEZZACHSA-N	1	2	182.267	0.991	10	30		ACEELO
Cc1[nH+]c([C@@H](N)C#N)c(C)n1C	259558541	573695245	/nfs/dbraw/zinc/69/52/45/573695245.db2.gz	CHHFLIIHHUOHLF-ZETCQYMHSA-N	1	2	164.212	0.560	10	30		ACEELO
CC[C@H]([NH2+]Cc1ccoc1)/C(N)=N/O	130750881	573693769	/nfs/dbraw/zinc/69/37/69/573693769.db2.gz	VARQIFTUWANGSY-QMMMGPOBSA-N	1	2	197.238	0.894	10	30		ACEELO
CC(C)[N@H+](CC#N)[C@H]1CC[C@H]1O	642818142	573693955	/nfs/dbraw/zinc/69/39/55/573693955.db2.gz	ZVPYXVIUHPIWJO-DTWKUNHWSA-N	1	2	168.240	0.744	10	30		ACEELO
CC(C)[N@@H+](CC#N)[C@H]1CC[C@H]1O	642818142	573693962	/nfs/dbraw/zinc/69/39/62/573693962.db2.gz	ZVPYXVIUHPIWJO-DTWKUNHWSA-N	1	2	168.240	0.744	10	30		ACEELO
C[C@@H]([NH3+])c1cc(C#N)c(O)cc1O	258086390	573694092	/nfs/dbraw/zinc/69/40/92/573694092.db2.gz	WFFDSYGZVQPNQK-RXMQYKEDSA-N	1	2	178.191	0.989	10	30		ACEELO
Cc1nsc(C[C@H]([NH3+])C#N)n1	259556756	573695637	/nfs/dbraw/zinc/69/56/37/573695637.db2.gz	CCBJEPCKNYETOI-YFKPBYRVSA-N	1	2	168.225	0.240	10	30		ACEELO
N#C[C@H]([NH3+])c1cc[nH]c1	259160860	573695638	/nfs/dbraw/zinc/69/56/38/573695638.db2.gz	VMMLCOHQIDZAJG-LURJTMIESA-N	1	2	121.143	0.538	10	30		ACEELO
C1CCN2CC[N@@H+](C[C@@H]3CO3)C[C@@H]2C1	86929873	573700379	/nfs/dbraw/zinc/70/03/79/573700379.db2.gz	WHTIQAYWVFIRBD-WDEREUQCSA-N	1	2	196.294	0.555	10	30		ACEELO
C1CCN2CC[N@H+](C[C@@H]3CO3)C[C@@H]2C1	86929873	573700386	/nfs/dbraw/zinc/70/03/86/573700386.db2.gz	WHTIQAYWVFIRBD-WDEREUQCSA-N	1	2	196.294	0.555	10	30		ACEELO
C#CCC[NH2+]Cc1ccn[nH]1	69767906	573701554	/nfs/dbraw/zinc/70/15/54/573701554.db2.gz	ZHDGXBXPSFTWBC-UHFFFAOYSA-N	1	2	149.197	0.523	10	30		ACEELO
C[C@]([NH3+])(C#N)[C@H](O)c1ccccc1	238483541	573703508	/nfs/dbraw/zinc/70/35/08/573703508.db2.gz	PYCAFNDDFKXSIU-ZJUUUORDSA-N	1	2	176.219	0.961	10	30		ACEELO
C[C@@H]1C[C@@]([NH3+])(C#N)CS1	86937020	573705721	/nfs/dbraw/zinc/70/57/21/573705721.db2.gz	DGZBUOVBANFNME-PHDIDXHHSA-N	1	2	142.227	0.733	10	30		ACEELO
C[C@H]1C[C@]([NH3+])(C#N)CS1	86937019	573705684	/nfs/dbraw/zinc/70/56/84/573705684.db2.gz	DGZBUOVBANFNME-WDSKDSINSA-N	1	2	142.227	0.733	10	30		ACEELO
CCCN(O)C(=O)[C@H]1CSC[NH2+]1	396483489	573708487	/nfs/dbraw/zinc/70/84/87/573708487.db2.gz	HUJCIKIYRDFJMU-ZCFIWIBFSA-N	1	2	190.268	0.277	10	30		ACEELO
CCCN(O)C(=O)[C@@H]1CSC[NH2+]1	396483487	573709345	/nfs/dbraw/zinc/70/93/45/573709345.db2.gz	HUJCIKIYRDFJMU-LURJTMIESA-N	1	2	190.268	0.277	10	30		ACEELO
CCn1cc(N)[nH+]c1CS	257854120	573712403	/nfs/dbraw/zinc/71/24/03/573712403.db2.gz	CRYRYQHLEFLFTD-UHFFFAOYSA-N	1	2	157.242	0.915	10	30		ACEELO
C[C@H](C=O)Cn1cc[nH+]c1	108280803	573716532	/nfs/dbraw/zinc/71/65/32/573716532.db2.gz	IIPWGIPQHAFGSG-ZETCQYMHSA-N	1	2	138.170	0.718	10	30		ACEELO
CC(C)C[C@H]1COC[C@]1([NH3+])C#N	642818316	573716671	/nfs/dbraw/zinc/71/66/71/573716671.db2.gz	RPBFLUWMXCQXFC-DTWKUNHWSA-N	1	2	168.240	0.900	10	30		ACEELO
C=CCOCC[NH2+][C@@H](C)C(=O)OC	393555705	573716836	/nfs/dbraw/zinc/71/68/36/573716836.db2.gz	RFRQGIAMRFEONE-QMMMGPOBSA-N	1	2	187.239	0.340	10	30		ACEELO
CC[N@H+](C[C@@H](C)C#N)[C@@H]1COC[C@H]1O	687981206	573717166	/nfs/dbraw/zinc/71/71/66/573717166.db2.gz	GNJYZLOECHMXIG-IVZWLZJFSA-N	1	2	198.266	0.228	10	30		ACEELO
CC[N@@H+](C[C@@H](C)C#N)[C@@H]1COC[C@H]1O	687981206	573717170	/nfs/dbraw/zinc/71/71/70/573717170.db2.gz	GNJYZLOECHMXIG-IVZWLZJFSA-N	1	2	198.266	0.228	10	30		ACEELO
C=CCOCC[NH2+][C@H](C)C(=O)OC	393555704	573718389	/nfs/dbraw/zinc/71/83/89/573718389.db2.gz	RFRQGIAMRFEONE-MRVPVSSYSA-N	1	2	187.239	0.340	10	30		ACEELO
CC(C)NC(NCCCCF)=[NH+]N	393555700	573718439	/nfs/dbraw/zinc/71/84/39/573718439.db2.gz	RFEDXGLBLSWFOP-UHFFFAOYSA-N	1	2	190.266	0.553	10	30		ACEELO
C[C@@]1([NH3+])NC(c2ccccc2)=CC1=O	238494042	573719875	/nfs/dbraw/zinc/71/98/75/573719875.db2.gz	UGULYGVUYAMFEJ-LLVKDONJSA-N	1	2	188.230	0.875	10	30		ACEELO
C/C=C/[C@@H]1C[C@@]1([NH3+])C#N	238042290	573723360	/nfs/dbraw/zinc/72/33/60/573723360.db2.gz	FPGAMYWMKKVXRD-WUCZRCLBSA-N	1	2	122.171	0.803	10	30		ACEELO
C=C(C)C(=O)[C@@H]1C[NH+]2CCN1CC2	86991138	573729680	/nfs/dbraw/zinc/72/96/80/573729680.db2.gz	GAFJINGYEULUJD-VIFPVBQESA-N	1	2	180.251	0.131	10	30		ACEELO
C=C(C)C(=O)[C@H]1C[NH+]2CCN1CC2	86991141	573729717	/nfs/dbraw/zinc/72/97/17/573729717.db2.gz	GAFJINGYEULUJD-SECBINFHSA-N	1	2	180.251	0.131	10	30		ACEELO
O=C(CS)N1CCn2cc[nH+]c2C1	84004867	573740563	/nfs/dbraw/zinc/74/05/63/573740563.db2.gz	NOIYEVFIJHSHKO-UHFFFAOYSA-N	1	2	197.263	0.155	10	30		ACEELO
CCC[C@H](C)NC(=O)C[NH2+]CCC#N	308697449	573740582	/nfs/dbraw/zinc/74/05/82/573740582.db2.gz	SUBAXHXICSKTCJ-VIFPVBQESA-N	1	2	197.282	0.794	10	30		ACEELO
CCC[C@@H](C)NC(=O)C[NH2+]CCC#N	308697448	573741826	/nfs/dbraw/zinc/74/18/26/573741826.db2.gz	SUBAXHXICSKTCJ-SECBINFHSA-N	1	2	197.282	0.794	10	30		ACEELO
C#CCC[N@H+]1CCC(=O)C1	69790657	573742143	/nfs/dbraw/zinc/74/21/43/573742143.db2.gz	PXTCNFBBLMKVRI-UHFFFAOYSA-N	1	2	137.182	0.285	10	30		ACEELO
C#CCC[N@@H+]1CCC(=O)C1	69790657	573742148	/nfs/dbraw/zinc/74/21/48/573742148.db2.gz	PXTCNFBBLMKVRI-UHFFFAOYSA-N	1	2	137.182	0.285	10	30		ACEELO
C[N@@H+]1CCS[C@H](C#N)C1	259619763	573742281	/nfs/dbraw/zinc/74/22/81/573742281.db2.gz	FFSLEZFHJHXUMR-ZCFIWIBFSA-N	1	2	142.227	0.557	10	30		ACEELO
C[N@H+]1CCS[C@H](C#N)C1	259619763	573742286	/nfs/dbraw/zinc/74/22/86/573742286.db2.gz	FFSLEZFHJHXUMR-ZCFIWIBFSA-N	1	2	142.227	0.557	10	30		ACEELO
Nc1[nH+]c[nH]c1CS	257864035	573749494	/nfs/dbraw/zinc/74/94/94/573749494.db2.gz	CWMUPHYGYWYWCR-UHFFFAOYSA-N	1	2	129.188	0.422	10	30		ACEELO
N#C[C@H](N)Cc1[nH+]cc2n1CCCC2	259564070	573751579	/nfs/dbraw/zinc/75/15/79/573751579.db2.gz	FLRKJWADPOXVTI-MRVPVSSYSA-N	1	2	190.250	0.613	10	30		ACEELO
COCCCCN1CC[NH2+]C[C@H]1C#N	131066016	573753167	/nfs/dbraw/zinc/75/31/67/573753167.db2.gz	QQAUIBBFSYYHFX-SNVBAGLBSA-N	1	2	197.282	0.210	10	30		ACEELO
CC(C)C[C@H](O)[C@@H]([NH3+])C#N	259620291	573759321	/nfs/dbraw/zinc/75/93/21/573759321.db2.gz	NLIIGOCWXBFYRP-BQBZGAKWSA-N	1	2	142.202	0.244	10	30		ACEELO
C=C(C)C[C@@H]1[NH2+]CCCOC1=O	238098283	573759519	/nfs/dbraw/zinc/75/95/19/573759519.db2.gz	BYOGIJOQRYCZSI-QMMMGPOBSA-N	1	2	169.224	0.858	10	30		ACEELO
CC(C)C[C@@H](O)[C@@H]([NH3+])C#N	259620292	573760737	/nfs/dbraw/zinc/76/07/37/573760737.db2.gz	NLIIGOCWXBFYRP-NKWVEPMBSA-N	1	2	142.202	0.244	10	30		ACEELO
CC(C)C[C@@H](O)[C@H]([NH3+])C#N	259620295	573762432	/nfs/dbraw/zinc/76/24/32/573762432.db2.gz	NLIIGOCWXBFYRP-RNFRBKRXSA-N	1	2	142.202	0.244	10	30		ACEELO
O=S1CC[NH+](CCCS)CC1	87072789	573764944	/nfs/dbraw/zinc/76/49/44/573764944.db2.gz	UZOFXNYNKUZEMP-UHFFFAOYSA-N	1	2	193.337	0.371	10	30		ACEELO
C[NH+]1CCN(C2(C=O)CCC2)CC1	259620296	573765579	/nfs/dbraw/zinc/76/55/79/573765579.db2.gz	FEYCOGRKZOSKSG-UHFFFAOYSA-N	1	2	182.267	0.355	10	30		ACEELO
CN1CC[NH+](C2(C=O)CCC2)CC1	259620296	573765589	/nfs/dbraw/zinc/76/55/89/573765589.db2.gz	FEYCOGRKZOSKSG-UHFFFAOYSA-N	1	2	182.267	0.355	10	30		ACEELO
CC(C)C[C@H](O)[C@H]([NH3+])C#N	259620297	573765683	/nfs/dbraw/zinc/76/56/83/573765683.db2.gz	NLIIGOCWXBFYRP-RQJHMYQMSA-N	1	2	142.202	0.244	10	30		ACEELO
C[N@@H+]1CCCC(N)=C(C#N)C1	100054403	573766077	/nfs/dbraw/zinc/76/60/77/573766077.db2.gz	OMVNSUCKXQZLEZ-SSDOTTSWSA-N	1	2	151.213	0.872	10	30		ACEELO
C[N@H+]1CCCC(N)=C(C#N)C1	100054403	573766082	/nfs/dbraw/zinc/76/60/82/573766082.db2.gz	OMVNSUCKXQZLEZ-SSDOTTSWSA-N	1	2	151.213	0.872	10	30		ACEELO
CC[C@@H](C#N)NCc1c[nH+]cn1C	308434750	573768886	/nfs/dbraw/zinc/76/88/86/573768886.db2.gz	VMPNJZJVHQRAJS-QMMMGPOBSA-N	1	2	178.239	0.812	10	30		ACEELO
CCC[N@@H+]1CCN(C)[C@@H](C#N)C1	306700829	573769086	/nfs/dbraw/zinc/76/90/86/573769086.db2.gz	YUAZSCCBYPILKJ-VIFPVBQESA-N	1	2	167.256	0.536	10	30		ACEELO
CCC[N@H+]1CCN(C)[C@@H](C#N)C1	306700829	573769091	/nfs/dbraw/zinc/76/90/91/573769091.db2.gz	YUAZSCCBYPILKJ-VIFPVBQESA-N	1	2	167.256	0.536	10	30		ACEELO
CCC[N@@H+]1CCN(C)[C@H](C#N)C1	306700828	573769151	/nfs/dbraw/zinc/76/91/51/573769151.db2.gz	YUAZSCCBYPILKJ-SECBINFHSA-N	1	2	167.256	0.536	10	30		ACEELO
CCC[N@H+]1CCN(C)[C@H](C#N)C1	306700828	573769155	/nfs/dbraw/zinc/76/91/55/573769155.db2.gz	YUAZSCCBYPILKJ-SECBINFHSA-N	1	2	167.256	0.536	10	30		ACEELO
C[NH+](C)[C@H]1CCC(=O)CC1=O	100207008	573777130	/nfs/dbraw/zinc/77/71/30/573777130.db2.gz	NZFZOGIXNCDVJM-ZETCQYMHSA-N	1	2	155.197	0.721	10	30		ACEELO
CN(C)C=[NH+]C(O)=CC=O	100229730	573780476	/nfs/dbraw/zinc/78/04/76/573780476.db2.gz	BTJMGYOAVZWZRD-MRWCJKGFSA-N	1	2	142.158	0.175	10	30		ACEELO
C[C@@H](C#N)[C@H]1[NH2+]CCc2nnccc21	259620088	573784600	/nfs/dbraw/zinc/78/46/00/573784600.db2.gz	GUIPDUIISHVDCJ-OIBJUYFYSA-N	1	2	188.234	0.823	10	30		ACEELO
COCCN[C@]1(C#N)C[C@H](C)[N@H+](C)C1	127171526	573784921	/nfs/dbraw/zinc/78/49/21/573784921.db2.gz	MEYXFMZDIABUQU-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
COCCN[C@]1(C#N)C[C@H](C)[N@@H+](C)C1	127171526	573784928	/nfs/dbraw/zinc/78/49/28/573784928.db2.gz	MEYXFMZDIABUQU-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
C[C@H](C#N)[C@H]1[NH2+]CCc2nnccc21	259620087	573785365	/nfs/dbraw/zinc/78/53/65/573785365.db2.gz	GUIPDUIISHVDCJ-GMSGAONNSA-N	1	2	188.234	0.823	10	30		ACEELO
COCCN[C@@]1(C#N)C[C@H](C)[N@H+](C)C1	127171988	573785678	/nfs/dbraw/zinc/78/56/78/573785678.db2.gz	MEYXFMZDIABUQU-VHSXEESVSA-N	1	2	197.282	0.209	10	30		ACEELO
COCCN[C@@]1(C#N)C[C@H](C)[N@@H+](C)C1	127171988	573785684	/nfs/dbraw/zinc/78/56/84/573785684.db2.gz	MEYXFMZDIABUQU-VHSXEESVSA-N	1	2	197.282	0.209	10	30		ACEELO
C=C[C@@H](CO)NCc1[nH+]cc(C)n1C	308731348	573785993	/nfs/dbraw/zinc/78/59/93/573785993.db2.gz	JRSPMZNGHLZLAD-VIFPVBQESA-N	1	2	195.266	0.365	10	30		ACEELO
COCCN[C@]1(C#N)C[C@@H](C)[N@H+](C)C1	127171279	573787884	/nfs/dbraw/zinc/78/78/84/573787884.db2.gz	MEYXFMZDIABUQU-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
COCCN[C@]1(C#N)C[C@@H](C)[N@@H+](C)C1	127171279	573787892	/nfs/dbraw/zinc/78/78/92/573787892.db2.gz	MEYXFMZDIABUQU-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
COCCN[C@@]1(C#N)C[C@@H](C)[N@H+](C)C1	127171782	573788602	/nfs/dbraw/zinc/78/86/02/573788602.db2.gz	MEYXFMZDIABUQU-NXEZZACHSA-N	1	2	197.282	0.209	10	30		ACEELO
COCCN[C@@]1(C#N)C[C@@H](C)[N@@H+](C)C1	127171782	573788605	/nfs/dbraw/zinc/78/86/05/573788605.db2.gz	MEYXFMZDIABUQU-NXEZZACHSA-N	1	2	197.282	0.209	10	30		ACEELO
CC[N@H+](CC#N)[C@H](C)[C@@H](C)O	87130892	573788625	/nfs/dbraw/zinc/78/86/25/573788625.db2.gz	FOEQQNSYBHQYHM-HTQZYQBOSA-N	1	2	156.229	0.601	10	30		ACEELO
CC[N@@H+](CC#N)[C@H](C)[C@@H](C)O	87130892	573788629	/nfs/dbraw/zinc/78/86/29/573788629.db2.gz	FOEQQNSYBHQYHM-HTQZYQBOSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H]1C#N	87130922	573789108	/nfs/dbraw/zinc/78/91/08/573789108.db2.gz	PDJTUJVMMCUTGS-XHNCKOQMSA-N	1	2	168.240	0.744	10	30		ACEELO
C[C@H](O)[C@H](C)[N@H+]1CCC[C@@H]1C#N	87130922	573789115	/nfs/dbraw/zinc/78/91/15/573789115.db2.gz	PDJTUJVMMCUTGS-XHNCKOQMSA-N	1	2	168.240	0.744	10	30		ACEELO
Cc1cnc(C[NH2+]CCNCC#N)o1	308723862	573789407	/nfs/dbraw/zinc/78/94/07/573789407.db2.gz	FPXWEAPBKJVDDW-UHFFFAOYSA-N	1	2	194.238	0.186	10	30		ACEELO
CC[N@H+](CC#N)[C@@H](C)[C@@H](C)O	87130890	573789684	/nfs/dbraw/zinc/78/96/84/573789684.db2.gz	FOEQQNSYBHQYHM-JGVFFNPUSA-N	1	2	156.229	0.601	10	30		ACEELO
CC[N@@H+](CC#N)[C@@H](C)[C@@H](C)O	87130890	573789692	/nfs/dbraw/zinc/78/96/92/573789692.db2.gz	FOEQQNSYBHQYHM-JGVFFNPUSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@H](O)[C@@H](C)[N@@H+]1CCC[C@@H]1C#N	87130923	573790073	/nfs/dbraw/zinc/79/00/73/573790073.db2.gz	PDJTUJVMMCUTGS-HRDYMLBCSA-N	1	2	168.240	0.744	10	30		ACEELO
C[C@H](O)[C@@H](C)[N@H+]1CCC[C@@H]1C#N	87130923	573790084	/nfs/dbraw/zinc/79/00/84/573790084.db2.gz	PDJTUJVMMCUTGS-HRDYMLBCSA-N	1	2	168.240	0.744	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1ccc2c(c1)OCO2	258943763	573790217	/nfs/dbraw/zinc/79/02/17/573790217.db2.gz	AGURGKFIUHLALK-QMMMGPOBSA-N	1	2	190.202	0.809	10	30		ACEELO
C=C[C@H](CO)NCc1[nH+]cc(C)n1C	308731347	573793163	/nfs/dbraw/zinc/79/31/63/573793163.db2.gz	JRSPMZNGHLZLAD-SECBINFHSA-N	1	2	195.266	0.365	10	30		ACEELO
N#CC1([C@H]([NH3+])c2ccccn2)COC1	259189139	573796792	/nfs/dbraw/zinc/79/67/92/573796792.db2.gz	DBAOORQQTNTSAT-SECBINFHSA-N	1	2	189.218	0.622	10	30		ACEELO
CC(C)=C1C(=O)S[C@H]2[C@@H]([NH3+])C(=O)N12	238124811	573797813	/nfs/dbraw/zinc/79/78/13/573797813.db2.gz	PSFVIJUUOFSSCE-FFWSUHOLSA-N	1	2	198.247	0.049	10	30		ACEELO
CC(CO)(CO)C[C@@]1(C#N)CCC[NH2+]1	308745293	573797647	/nfs/dbraw/zinc/79/76/47/573797647.db2.gz	QYOMTPASELADEQ-SNVBAGLBSA-N	1	2	198.266	0.013	10	30		ACEELO
N#CC1([C@@H]([NH3+])c2ccccn2)COC1	259189141	573798161	/nfs/dbraw/zinc/79/81/61/573798161.db2.gz	DBAOORQQTNTSAT-VIFPVBQESA-N	1	2	189.218	0.622	10	30		ACEELO
CC(C)=C1C(=O)S[C@@H]2[C@@H]([NH3+])C(=O)N12	238124947	573798284	/nfs/dbraw/zinc/79/82/84/573798284.db2.gz	PSFVIJUUOFSSCE-MHTLYPKNSA-N	1	2	198.247	0.049	10	30		ACEELO
CCCCNC(=O)[C@@H](C)[NH2+]CCC#N	308731941	573800647	/nfs/dbraw/zinc/80/06/47/573800647.db2.gz	JXHHTEGVJCTPCG-SECBINFHSA-N	1	2	197.282	0.794	10	30		ACEELO
C=C(CCO)c1[nH+]ccn1C	238516269	573805463	/nfs/dbraw/zinc/80/54/63/573805463.db2.gz	KTNUVESBOBRXFN-UHFFFAOYSA-N	1	2	152.197	0.816	10	30		ACEELO
CCC(CC)N1CC[NH2+]C[C@@H]1C#N	87158288	573809099	/nfs/dbraw/zinc/80/90/99/573809099.db2.gz	VHFUGQBFWDZFGU-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
O=CCc1nc([C@H]2CCCC[NH2+]2)no1	258140340	573813009	/nfs/dbraw/zinc/81/30/09/573813009.db2.gz	VKAVFBOSPQQOFN-SSDOTTSWSA-N	1	2	195.222	0.626	10	30		ACEELO
N#C[C@@H]1CCC[C@H]1[NH2+]C1COC1	87195545	573815922	/nfs/dbraw/zinc/81/59/22/573815922.db2.gz	RVODXUORMQOYQL-IONNQARKSA-N	1	2	166.224	0.667	10	30		ACEELO
Cc1nc(C)n(CCC/C(N)=[NH+]\O)n1	41062810	573816076	/nfs/dbraw/zinc/81/60/76/573816076.db2.gz	CRSIAYXBXOQVLO-UHFFFAOYSA-N	1	2	197.242	0.422	10	30		ACEELO
N#C[C@H]1CCC[C@H]1[NH2+]C1COC1	87195544	573816330	/nfs/dbraw/zinc/81/63/30/573816330.db2.gz	RVODXUORMQOYQL-VXNVDRBHSA-N	1	2	166.224	0.667	10	30		ACEELO
CC[C@@H](CC#N)[NH2+]C1COC1	87195305	573816562	/nfs/dbraw/zinc/81/65/62/573816562.db2.gz	ZLHXPDINXSMAQA-ZETCQYMHSA-N	1	2	154.213	0.667	10	30		ACEELO
Cn1c[nH+]c2c1C[C@H](C=O)CC2	238521860	573817541	/nfs/dbraw/zinc/81/75/41/573817541.db2.gz	DYKREDGDFJANIX-SSDOTTSWSA-N	1	2	164.208	0.724	10	30		ACEELO
C[C@@H](CC#N)[NH2+]C1COC1	87195467	573817626	/nfs/dbraw/zinc/81/76/26/573817626.db2.gz	BAQZEKTZMYRING-LURJTMIESA-N	1	2	140.186	0.277	10	30		ACEELO
CC[C@H](CC#N)[NH2+]C1COC1	87195306	573817666	/nfs/dbraw/zinc/81/76/66/573817666.db2.gz	ZLHXPDINXSMAQA-SSDOTTSWSA-N	1	2	154.213	0.667	10	30		ACEELO
C[C@H](C#N)C[NH2+]C1COC1	87195386	573817701	/nfs/dbraw/zinc/81/77/01/573817701.db2.gz	VKKUEDSVJQJOCO-ZCFIWIBFSA-N	1	2	140.186	0.134	10	30		ACEELO
N#C[C@H]1CCC[C@@H]1[NH2+]C1COC1	87195546	573818175	/nfs/dbraw/zinc/81/81/75/573818175.db2.gz	RVODXUORMQOYQL-APPZFPTMSA-N	1	2	166.224	0.667	10	30		ACEELO
C[C@H](CC#N)[NH2+]C1COC1	87195468	573818696	/nfs/dbraw/zinc/81/86/96/573818696.db2.gz	BAQZEKTZMYRING-ZCFIWIBFSA-N	1	2	140.186	0.277	10	30		ACEELO
C[C@@H](C#N)C[NH2+]C1COC1	87195387	573818756	/nfs/dbraw/zinc/81/87/56/573818756.db2.gz	VKKUEDSVJQJOCO-LURJTMIESA-N	1	2	140.186	0.134	10	30		ACEELO
N#C[C@@H]1CCC[C@@H]1[NH2+]C1COC1	87195547	573820412	/nfs/dbraw/zinc/82/04/12/573820412.db2.gz	RVODXUORMQOYQL-CBAPKCEASA-N	1	2	166.224	0.667	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC1(C)COC1	87197538	573824327	/nfs/dbraw/zinc/82/43/27/573824327.db2.gz	KRMRHCIWTNLTNJ-ZETCQYMHSA-N	1	2	154.213	0.525	10	30		ACEELO
CN[C@@H](C#N)C[N@H+](CCOC)C(C)C	131414214	573828599	/nfs/dbraw/zinc/82/85/99/573828599.db2.gz	WPVRFKYNSZQOBQ-JTQLQIEISA-N	1	2	199.298	0.455	10	30		ACEELO
CC(C)[C@H]1CO[C@@H](C#N)C[NH2+]1	87204927	573827741	/nfs/dbraw/zinc/82/77/41/573827741.db2.gz	BBUIHXYUZRMNPV-JGVFFNPUSA-N	1	2	154.213	0.523	10	30		ACEELO
CC(C)C[C@@H]1CO[C@@H](C#N)C[NH2+]1	87204578	573827775	/nfs/dbraw/zinc/82/77/75/573827775.db2.gz	AQIUKTUJWMZNRH-BDAKNGLRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC[C@H]1CO[C@H](C#N)C[NH2+]1	87204503	573828028	/nfs/dbraw/zinc/82/80/28/573828028.db2.gz	PCGDCVVSNDRPLO-NKWVEPMBSA-N	1	2	140.186	0.277	10	30		ACEELO
CC(C)[C@@H]1CO[C@@H](C#N)C[NH2+]1	87204926	573828126	/nfs/dbraw/zinc/82/81/26/573828126.db2.gz	BBUIHXYUZRMNPV-YUMQZZPRSA-N	1	2	154.213	0.523	10	30		ACEELO
CC[C@@]1(C)C[NH2+]C[C@H](C#N)O1	87204781	573828308	/nfs/dbraw/zinc/82/83/08/573828308.db2.gz	NXFOFQSQVWEFJY-YUMQZZPRSA-N	1	2	154.213	0.667	10	30		ACEELO
N#C[C@H]1C[NH2+]C2(CCCC2)CO1	87204604	573828426	/nfs/dbraw/zinc/82/84/26/573828426.db2.gz	UEJURKCRLBSXMT-QMMMGPOBSA-N	1	2	166.224	0.811	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+](CCOC)C(C)C	131414214	573828606	/nfs/dbraw/zinc/82/86/06/573828606.db2.gz	WPVRFKYNSZQOBQ-JTQLQIEISA-N	1	2	199.298	0.455	10	30		ACEELO
CC(C)[C@@H]1CO[C@H](C#N)C[NH2+]1	87204921	573828686	/nfs/dbraw/zinc/82/86/86/573828686.db2.gz	BBUIHXYUZRMNPV-SFYZADRCSA-N	1	2	154.213	0.523	10	30		ACEELO
C[C@H](C#N)NCCn1cc[nH+]c1	43515367	573828716	/nfs/dbraw/zinc/82/87/16/573828716.db2.gz	AQJILYRCTZLNFS-MRVPVSSYSA-N	1	2	164.212	0.385	10	30		ACEELO
N#C[C@H]1C[NH2+]CC2(CCCC2)O1	87204815	573828835	/nfs/dbraw/zinc/82/88/35/573828835.db2.gz	MSBNPSKDYNSRNL-QMMMGPOBSA-N	1	2	166.224	0.811	10	30		ACEELO
CCC[N@H+](CCO)[C@H](C)C#N	43522110	573832905	/nfs/dbraw/zinc/83/29/05/573832905.db2.gz	OGIBZTWWJGPSDP-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
CCC[N@@H+](CCO)[C@H](C)C#N	43522110	573832911	/nfs/dbraw/zinc/83/29/11/573832911.db2.gz	OGIBZTWWJGPSDP-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
CC[C@@H](C#N)NCCn1cc[nH+]c1	43540951	573833031	/nfs/dbraw/zinc/83/30/31/573833031.db2.gz	HDWJKMPSPWZGMP-VIFPVBQESA-N	1	2	178.239	0.775	10	30		ACEELO
C[C@H](C#N)N[C@H](C)C[NH+]1CCOCC1	43515480	573833531	/nfs/dbraw/zinc/83/35/31/573833531.db2.gz	APZALTCKGZCFOO-NXEZZACHSA-N	1	2	197.282	0.209	10	30		ACEELO
CC[C@H](C#N)NCCn1cc[nH+]c1	43540952	573833560	/nfs/dbraw/zinc/83/35/60/573833560.db2.gz	HDWJKMPSPWZGMP-SECBINFHSA-N	1	2	178.239	0.775	10	30		ACEELO
CC[C@H](C#N)[NH2+]C[C@H]1CCOC1	43540724	573833647	/nfs/dbraw/zinc/83/36/47/573833647.db2.gz	FZBTWUPAICZFOV-RKDXNWHRSA-N	1	2	168.240	0.915	10	30		ACEELO
CC(C)[N@H+](CCCO)[C@@H](C)C#N	43522297	573833777	/nfs/dbraw/zinc/83/37/77/573833777.db2.gz	MAKOXNFEVSIRAQ-VIFPVBQESA-N	1	2	170.256	0.991	10	30		ACEELO
CC(C)[N@@H+](CCCO)[C@@H](C)C#N	43522297	573833779	/nfs/dbraw/zinc/83/37/79/573833779.db2.gz	MAKOXNFEVSIRAQ-VIFPVBQESA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[NH2+]C[C@H]1CCOC1	43540723	573833911	/nfs/dbraw/zinc/83/39/11/573833911.db2.gz	FZBTWUPAICZFOV-BDAKNGLRSA-N	1	2	168.240	0.915	10	30		ACEELO
CC[C@H](C#N)[NH2+]C[C@@H]1CCOC1	43540722	573834250	/nfs/dbraw/zinc/83/42/50/573834250.db2.gz	FZBTWUPAICZFOV-DTWKUNHWSA-N	1	2	168.240	0.915	10	30		ACEELO
CC[C@H](C#N)[NH2+]CCCC(N)=O	43540287	573838307	/nfs/dbraw/zinc/83/83/07/573838307.db2.gz	HAFZTQGHXYBANK-SSDOTTSWSA-N	1	2	169.228	0.144	10	30		ACEELO
CC[C@H](C#N)[NH2+]CCCOC	43539691	573841424	/nfs/dbraw/zinc/84/14/24/573841424.db2.gz	ZIOJDUYJUWBTPG-MRVPVSSYSA-N	1	2	156.229	0.915	10	30		ACEELO
CC[C@H](C#N)[N@H+](CC)CCO	43556414	573845003	/nfs/dbraw/zinc/84/50/03/573845003.db2.gz	NWRDKZIXRFDDKY-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
CC[C@H](C#N)[N@@H+](CC)CCO	43556414	573845005	/nfs/dbraw/zinc/84/50/05/573845005.db2.gz	NWRDKZIXRFDDKY-MRVPVSSYSA-N	1	2	156.229	0.603	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1ccc[nH]1	258970885	573845265	/nfs/dbraw/zinc/84/52/65/573845265.db2.gz	DAXMYBBGINVZKU-LURJTMIESA-N	1	2	135.170	0.408	10	30		ACEELO
CC[C@H](C#N)[N@H+](CCO)C(C)C	43556728	573845567	/nfs/dbraw/zinc/84/55/67/573845567.db2.gz	LCLPBHHNQRJDBN-SECBINFHSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@H](C#N)[N@@H+](CCO)C(C)C	43556728	573845571	/nfs/dbraw/zinc/84/55/71/573845571.db2.gz	LCLPBHHNQRJDBN-SECBINFHSA-N	1	2	170.256	0.991	10	30		ACEELO
CC[C@@H](C#N)[N@H+](CC)CCO	43556412	573848525	/nfs/dbraw/zinc/84/85/25/573848525.db2.gz	NWRDKZIXRFDDKY-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
CC[C@@H](C#N)[N@@H+](CC)CCO	43556412	573848530	/nfs/dbraw/zinc/84/85/30/573848530.db2.gz	NWRDKZIXRFDDKY-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
CCC[N@H+](CCO)[C@H](C#N)CC	43556526	573848718	/nfs/dbraw/zinc/84/87/18/573848718.db2.gz	FIEHWNSRIXSIME-VIFPVBQESA-N	1	2	170.256	0.993	10	30		ACEELO
CCC[N@@H+](CCO)[C@H](C#N)CC	43556526	573848721	/nfs/dbraw/zinc/84/87/21/573848721.db2.gz	FIEHWNSRIXSIME-VIFPVBQESA-N	1	2	170.256	0.993	10	30		ACEELO
N#C[C@H]([NH3+])Cc1ccc[nH]1	258970888	573849769	/nfs/dbraw/zinc/84/97/69/573849769.db2.gz	DAXMYBBGINVZKU-ZCFIWIBFSA-N	1	2	135.170	0.408	10	30		ACEELO
C#CCSc1nnc(C[NH+](C)C)o1	308453876	573852093	/nfs/dbraw/zinc/85/20/93/573852093.db2.gz	FJMRGHAEKRJKFB-UHFFFAOYSA-N	1	2	197.263	0.857	10	30		ACEELO
CC1(O)C[NH+](CCCC#N)C1	84356032	573852415	/nfs/dbraw/zinc/85/24/15/573852415.db2.gz	XIQDICMSJPYAKF-UHFFFAOYSA-N	1	2	154.213	0.357	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCC(C)(C)C1	87258071	573855701	/nfs/dbraw/zinc/85/57/01/573855701.db2.gz	JNRRFGGNESXANK-SECBINFHSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCC(C)(C)C1	87258071	573855702	/nfs/dbraw/zinc/85/57/02/573855702.db2.gz	JNRRFGGNESXANK-SECBINFHSA-N	1	2	181.283	0.830	10	30		ACEELO
CC(C)(C)[C@H](C=O)[NH+]1CCOCC1	238167349	573860272	/nfs/dbraw/zinc/86/02/72/573860272.db2.gz	JTNQQPWNAAVZAF-VIFPVBQESA-N	1	2	185.267	0.932	10	30		ACEELO
CCC[N@H+](C[C@@H](N)C#N)[C@@H]1CCOC1	308457195	573862636	/nfs/dbraw/zinc/86/26/36/573862636.db2.gz	CBNZYEQARUMHHS-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
CCC[N@@H+](C[C@@H](N)C#N)[C@@H]1CCOC1	308457195	573862640	/nfs/dbraw/zinc/86/26/40/573862640.db2.gz	CBNZYEQARUMHHS-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@]1(CO)CCCC[N@@H+]1CC#N	306453783	573863473	/nfs/dbraw/zinc/86/34/73/573863473.db2.gz	YSNJARLGDZAKPC-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
C[C@]1(CO)CCCC[N@H+]1CC#N	306453783	573863483	/nfs/dbraw/zinc/86/34/83/573863483.db2.gz	YSNJARLGDZAKPC-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
C[N@@H+]1CCC[C@H]1c1nc(CC=O)no1	257891610	573867701	/nfs/dbraw/zinc/86/77/01/573867701.db2.gz	CNPSMAMDIDBHNI-ZETCQYMHSA-N	1	2	195.222	0.578	10	30		ACEELO
C[N@H+]1CCC[C@H]1c1nc(CC=O)no1	257891610	573867707	/nfs/dbraw/zinc/86/77/07/573867707.db2.gz	CNPSMAMDIDBHNI-ZETCQYMHSA-N	1	2	195.222	0.578	10	30		ACEELO
C[C@@]1(CO)CCCC[N@@H+]1CC#N	306453784	573868096	/nfs/dbraw/zinc/86/80/96/573868096.db2.gz	YSNJARLGDZAKPC-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
C[C@@]1(CO)CCCC[N@H+]1CC#N	306453784	573868099	/nfs/dbraw/zinc/86/80/99/573868099.db2.gz	YSNJARLGDZAKPC-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
N#C[C@H]1CCCC[N@H+]1CCC(N)=O	79811465	573869502	/nfs/dbraw/zinc/86/95/02/573869502.db2.gz	VTQULDZJMIXKFL-MRVPVSSYSA-N	1	2	181.239	0.240	10	30		ACEELO
N#C[C@H]1CCCC[N@@H+]1CCC(N)=O	79811465	573869509	/nfs/dbraw/zinc/86/95/09/573869509.db2.gz	VTQULDZJMIXKFL-MRVPVSSYSA-N	1	2	181.239	0.240	10	30		ACEELO
N#C[C@@H]1CCCC[N@H+]1CCC(N)=O	79811463	573870008	/nfs/dbraw/zinc/87/00/08/573870008.db2.gz	VTQULDZJMIXKFL-QMMMGPOBSA-N	1	2	181.239	0.240	10	30		ACEELO
N#C[C@@H]1CCCC[N@@H+]1CCC(N)=O	79811463	573870012	/nfs/dbraw/zinc/87/00/12/573870012.db2.gz	VTQULDZJMIXKFL-QMMMGPOBSA-N	1	2	181.239	0.240	10	30		ACEELO
CN(CC=O)c1cc[nH+]cc1	258978809	573871933	/nfs/dbraw/zinc/87/19/33/573871933.db2.gz	XVYMZVYODKGHAY-UHFFFAOYSA-N	1	2	150.181	0.717	10	30		ACEELO
N#CCC[NH2+]Cc1cnco1	84413626	573879060	/nfs/dbraw/zinc/87/90/60/573879060.db2.gz	ZIYZRKISGHJPKT-UHFFFAOYSA-N	1	2	151.169	0.678	10	30		ACEELO
Cc1cn2cc(C#CCO)ccc2[nH+]1	238553827	573880272	/nfs/dbraw/zinc/88/02/72/573880272.db2.gz	AQYQOOUPAVVQDH-UHFFFAOYSA-N	1	2	186.214	0.987	10	30		ACEELO
O=CC[NH+]1CCSCC1	102060812	573882307	/nfs/dbraw/zinc/88/23/07/573882307.db2.gz	LGXFDVDUXLYYBE-UHFFFAOYSA-N	1	2	145.227	0.234	10	30		ACEELO
C#CCC[C@@H](O)c1[nH]cc[nH+]1	87340315	573888446	/nfs/dbraw/zinc/88/84/46/573888446.db2.gz	LFANISLZODJRIU-SSDOTTSWSA-N	1	2	150.181	0.857	10	30		ACEELO
C#CC[C@@H](O)c1[nH]cc[nH+]1	87340167	573888674	/nfs/dbraw/zinc/88/86/74/573888674.db2.gz	RTTBODGSQKIFDG-ZCFIWIBFSA-N	1	2	136.154	0.466	10	30		ACEELO
C[C@H]([NH3+])c1ncc(C#N)c(=O)[nH]1	84427677	573891625	/nfs/dbraw/zinc/89/16/25/573891625.db2.gz	HBUDFTWECSGLQM-BYPYZUCNSA-N	1	2	164.168	0.074	10	30		ACEELO
N#Cc1cnc(C[NH2+]C2CC2)[nH]c1=O	84451889	573897539	/nfs/dbraw/zinc/89/75/39/573897539.db2.gz	UXJMYPZHHDGOKO-UHFFFAOYSA-N	1	2	190.206	0.306	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC1CC(O)C1	84449466	573900133	/nfs/dbraw/zinc/90/01/33/573900133.db2.gz	GLSGTLQCTMVIFE-KKMMWDRVSA-N	1	2	154.213	0.259	10	30		ACEELO
N#C[C@@H]1[NH2+]CC[C@]12CCSC2	259583994	573899557	/nfs/dbraw/zinc/89/95/57/573899557.db2.gz	KPYSRBAZWITWCV-JGVFFNPUSA-N	1	2	168.265	0.995	10	30		ACEELO
Cc1cc(C[NH2+]CCC#N)on1	44301022	573899705	/nfs/dbraw/zinc/89/97/05/573899705.db2.gz	PLOFOWQKDLCWFD-UHFFFAOYSA-N	1	2	165.196	0.986	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CC1CC(O)C1	84451947	573899812	/nfs/dbraw/zinc/89/98/12/573899812.db2.gz	VHFCCDQFRRWZOD-UEJVZZJDSA-N	1	2	168.240	0.601	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CC1CC(O)C1	84451947	573899818	/nfs/dbraw/zinc/89/98/18/573899818.db2.gz	VHFCCDQFRRWZOD-UEJVZZJDSA-N	1	2	168.240	0.601	10	30		ACEELO
N#C[C@H]1[NH2+]CC[C@]12CCSC2	259583990	573899829	/nfs/dbraw/zinc/89/98/29/573899829.db2.gz	KPYSRBAZWITWCV-HTQZYQBOSA-N	1	2	168.265	0.995	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@@H](CO)CC1	306773958	573905303	/nfs/dbraw/zinc/90/53/03/573905303.db2.gz	VERPQAPALHKCSM-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@@H](CO)CC1	306773958	573905306	/nfs/dbraw/zinc/90/53/06/573905306.db2.gz	VERPQAPALHKCSM-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[N@@H+]1CCC[C@](N)(C#N)C1	259236382	573912715	/nfs/dbraw/zinc/91/27/15/573912715.db2.gz	HPVPNKJGSMMHIK-QMMMGPOBSA-N	1	2	153.229	0.323	10	30		ACEELO
N#C[C@@H]([NH3+])COCCC(F)(F)F	131712864	573909516	/nfs/dbraw/zinc/90/95/16/573909516.db2.gz	FOAPAAGHWJWCQP-RXMQYKEDSA-N	1	2	182.145	0.806	10	30		ACEELO
C[C@@H]1CC(=O)[C@@H](CC#N)C[N@@H+]1C	259580201	573909633	/nfs/dbraw/zinc/90/96/33/573909633.db2.gz	KEJRXMXIELXRRT-SFYZADRCSA-N	1	2	166.224	0.809	10	30		ACEELO
C[C@@H]1CC(=O)[C@@H](CC#N)C[N@H+]1C	259580201	573909635	/nfs/dbraw/zinc/90/96/35/573909635.db2.gz	KEJRXMXIELXRRT-SFYZADRCSA-N	1	2	166.224	0.809	10	30		ACEELO
N#C[C@H]([NH3+])COCCC(F)(F)F	131713053	573909744	/nfs/dbraw/zinc/90/97/44/573909744.db2.gz	FOAPAAGHWJWCQP-YFKPBYRVSA-N	1	2	182.145	0.806	10	30		ACEELO
CC[N@H+]1CCC[C@](N)(C#N)C1	259236382	573912721	/nfs/dbraw/zinc/91/27/21/573912721.db2.gz	HPVPNKJGSMMHIK-QMMMGPOBSA-N	1	2	153.229	0.323	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CC[C@H](CCO)C1	306367640	573912695	/nfs/dbraw/zinc/91/26/95/573912695.db2.gz	HJPSVJLZIVSMEB-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC(C)(C#N)[N@H+]1CC[C@H](CCO)C1	306367640	573912700	/nfs/dbraw/zinc/91/27/00/573912700.db2.gz	HJPSVJLZIVSMEB-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
C#CC(C)(C)[NH2+]Cc1nnc(C)o1	235802141	573916319	/nfs/dbraw/zinc/91/63/19/573916319.db2.gz	WNGZNXHSTUPOFH-UHFFFAOYSA-N	1	2	179.223	0.879	10	30		ACEELO
Cc1[nH]c2c([nH+]1)CCN(C)[C@@H]2C#N	259581371	573917735	/nfs/dbraw/zinc/91/77/35/573917735.db2.gz	FGSVROSONXZQKB-MRVPVSSYSA-N	1	2	176.223	0.771	10	30		ACEELO
CCC1([C@@H]2[NH+]=C(NC)NC2=O)CCC1	686132108	573919873	/nfs/dbraw/zinc/91/98/73/573919873.db2.gz	MREOZCDMHMPSLD-SSDOTTSWSA-N	1	2	195.266	0.641	10	30		ACEELO
C[N@@H+]1CC[C@@H](F)[C@H](C#N)C1	258522713	573925257	/nfs/dbraw/zinc/92/52/57/573925257.db2.gz	MKJXRAGIRQTBCG-RNFRBKRXSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@H+]1CC[C@@H](F)[C@H](C#N)C1	258522713	573925263	/nfs/dbraw/zinc/92/52/63/573925263.db2.gz	MKJXRAGIRQTBCG-RNFRBKRXSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@@H+]1CC[C@H](F)[C@H](C#N)C1	258522716	573926097	/nfs/dbraw/zinc/92/60/97/573926097.db2.gz	MKJXRAGIRQTBCG-RQJHMYQMSA-N	1	2	142.177	0.800	10	30		ACEELO
C[N@H+]1CC[C@H](F)[C@H](C#N)C1	258522716	573926105	/nfs/dbraw/zinc/92/61/05/573926105.db2.gz	MKJXRAGIRQTBCG-RQJHMYQMSA-N	1	2	142.177	0.800	10	30		ACEELO
C[C@@H](C#N)C[N@H+](C)C[C@H]1CCC(=O)N1	308464600	573926112	/nfs/dbraw/zinc/92/61/12/573926112.db2.gz	HJNIGPBUPISJTB-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
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CC(C)c1nc(C#N)c2n1CC[NH2+]C2	238222455	573982161	/nfs/dbraw/zinc/98/21/61/573982161.db2.gz	XBYLUBPYFVGOMD-UHFFFAOYSA-N	1	2	190.250	0.981	10	30		ACEELO
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N#CC[C@@H]([NH3+])c1ccc(C#N)cn1	104453999	573982569	/nfs/dbraw/zinc/98/25/69/573982569.db2.gz	JNGNVFHSMPWPKH-MRVPVSSYSA-N	1	2	172.191	0.867	10	30		ACEELO
N#CC[C@@H]([NH3+])c1ccc[nH]c1=O	104451022	573982714	/nfs/dbraw/zinc/98/27/14/573982714.db2.gz	UPSCVWCSPNTFLH-SSDOTTSWSA-N	1	2	163.180	0.701	10	30		ACEELO
N#CC[C@@H]([NH3+])c1c[nH]c(=O)c(O)c1	104451417	573982953	/nfs/dbraw/zinc/98/29/53/573982953.db2.gz	TXNNSRYJLYDMAU-ZCFIWIBFSA-N	1	2	179.179	0.406	10	30		ACEELO
C[C@@H]1C[C@H]([C@@H]([NH3+])C#N)CCO1	259589865	573988718	/nfs/dbraw/zinc/98/87/18/573988718.db2.gz	LGVHXOQWAMRMTA-PRJMDXOYSA-N	1	2	154.213	0.652	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cncc(C#N)c1	104455714	573988562	/nfs/dbraw/zinc/98/85/62/573988562.db2.gz	BNZKILXZHXQWKA-SECBINFHSA-N	1	2	172.191	0.867	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cccnc1C#N	104455306	573988698	/nfs/dbraw/zinc/98/86/98/573988698.db2.gz	GLGYBPMVDJQFKP-MRVPVSSYSA-N	1	2	172.191	0.867	10	30		ACEELO
C[C@H](CCO)C[NH2+]CC#N	85131457	573988835	/nfs/dbraw/zinc/98/88/35/573988835.db2.gz	OTGAANZYIUAJTI-SSDOTTSWSA-N	1	2	142.202	0.118	10	30		ACEELO
C[C@@H]1C[C@H]([C@H]([NH3+])C#N)CCO1	259589859	573988844	/nfs/dbraw/zinc/98/88/44/573988844.db2.gz	LGVHXOQWAMRMTA-BWZBUEFSSA-N	1	2	154.213	0.652	10	30		ACEELO
C[C@@H]1C[C@@H]([C@@H]([NH3+])C#N)CCO1	259589860	573988985	/nfs/dbraw/zinc/98/89/85/573988985.db2.gz	LGVHXOQWAMRMTA-CSMHCCOUSA-N	1	2	154.213	0.652	10	30		ACEELO
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O=C[C@@H](F)Cc1c[nH+]c[nH]1	104464690	573991988	/nfs/dbraw/zinc/99/19/88/573991988.db2.gz	MNTUEHILNUBPHO-YFKPBYRVSA-N	1	2	142.133	0.489	10	30		ACEELO
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CN(C)[C@H](C#N)c1c[nH+]cn1C	85171918	573999373	/nfs/dbraw/zinc/99/93/73/573999373.db2.gz	RRMHLULHHGPFMT-SSDOTTSWSA-N	1	2	164.212	0.546	10	30		ACEELO
Cn1c[nH+]cc1[C@H]1CO1	85182544	574000003	/nfs/dbraw/zinc/00/00/03/574000003.db2.gz	ZTWASESCKBICFU-ZCFIWIBFSA-N	1	2	124.143	0.491	10	30		ACEELO
N#CC[C@@H]1Cn2cccc2C[NH2+]1	259591238	573999724	/nfs/dbraw/zinc/99/97/24/573999724.db2.gz	LIEMLUFOOJZWGD-MRVPVSSYSA-N	1	2	161.208	0.874	10	30		ACEELO
CN[C@@H](C#N)c1c[nH+]cn1C	85170252	574000140	/nfs/dbraw/zinc/00/01/40/574000140.db2.gz	MTIWIJJTZUTVRN-LURJTMIESA-N	1	2	150.185	0.204	10	30		ACEELO
Cn1c[nH+]cc1[C@H](C#N)NC1CC1	85170275	574000250	/nfs/dbraw/zinc/00/02/50/574000250.db2.gz	QEEMNHNLGJDGHO-QMMMGPOBSA-N	1	2	176.223	0.737	10	30		ACEELO
N#CC[C@H]1Cn2cccc2C[NH2+]1	259591241	574000261	/nfs/dbraw/zinc/00/02/61/574000261.db2.gz	LIEMLUFOOJZWGD-QMMMGPOBSA-N	1	2	161.208	0.874	10	30		ACEELO
CCN[C@H](C#N)c1c[nH+]cn1C	85170259	574001701	/nfs/dbraw/zinc/00/17/01/574001701.db2.gz	FGNLANBIHDWIBW-SSDOTTSWSA-N	1	2	164.212	0.594	10	30		ACEELO
CN[C@H](C#N)c1c[nH+]cn1C	85170253	574001897	/nfs/dbraw/zinc/00/18/97/574001897.db2.gz	MTIWIJJTZUTVRN-ZCFIWIBFSA-N	1	2	150.185	0.204	10	30		ACEELO
Cn1c[nH+]cc1[C@@H]1CC(=O)C=CO1	85182489	574002297	/nfs/dbraw/zinc/00/22/97/574002297.db2.gz	FTGWRAXBIVDWBQ-VIFPVBQESA-N	1	2	178.191	0.964	10	30		ACEELO
C#CCN[C@@H](C#N)c1c[nH+]cn1C	85170437	574003713	/nfs/dbraw/zinc/00/37/13/574003713.db2.gz	WGOFCYCQPDNPNN-QMMMGPOBSA-N	1	2	174.207	0.208	10	30		ACEELO
CC(C)n1c[nH+]cc1[C@H](N)C#N	85188676	574004614	/nfs/dbraw/zinc/00/46/14/574004614.db2.gz	GHSCZXTXLROLRD-SSDOTTSWSA-N	1	2	164.212	0.987	10	30		ACEELO
C#C[C@@H](O)c1c[nH+]cn1CCC	85187114	574006078	/nfs/dbraw/zinc/00/60/78/574006078.db2.gz	BGJWQRVISXFEQO-SECBINFHSA-N	1	2	164.208	0.960	10	30		ACEELO
CC(C)n1c[nH+]cc1[C@@H](N)C#N	85188678	574006408	/nfs/dbraw/zinc/00/64/08/574006408.db2.gz	GHSCZXTXLROLRD-ZETCQYMHSA-N	1	2	164.212	0.987	10	30		ACEELO
C=CC[NH+]1CC(n2ccnn2)C1	585379064	574006498	/nfs/dbraw/zinc/00/64/98/574006498.db2.gz	FEDUPTRQEDBLTD-UHFFFAOYSA-N	1	2	164.212	0.321	10	30		ACEELO
N#CC1(C(=O)NCc2[nH]cc[nH+]2)CC1	87671796	574008941	/nfs/dbraw/zinc/00/89/41/574008941.db2.gz	DFHDCEBNSLXXMN-UHFFFAOYSA-N	1	2	190.206	0.330	10	30		ACEELO
Cc1c[nH]c(CN(C)CC#N)[nH+]1	259592650	574010123	/nfs/dbraw/zinc/01/01/23/574010123.db2.gz	GBERRKKSPXCJGU-UHFFFAOYSA-N	1	2	164.212	0.674	10	30		ACEELO
N#CC[C@H]([NH3+])c1cnoc1	259592928	574012828	/nfs/dbraw/zinc/01/28/28/574012828.db2.gz	CCVWGSHSSGWRTR-LURJTMIESA-N	1	2	137.142	0.588	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cnoc1	259592932	574014236	/nfs/dbraw/zinc/01/42/36/574014236.db2.gz	CCVWGSHSSGWRTR-ZCFIWIBFSA-N	1	2	137.142	0.588	10	30		ACEELO
Cc1[nH+]c2c(n1C)C[C@@](N)(C#N)C2	259592803	574015600	/nfs/dbraw/zinc/01/56/00/574015600.db2.gz	GCTSQACUJZCVAN-SECBINFHSA-N	1	2	176.223	0.048	10	30		ACEELO
N#C[C@]1(N)CCC[N@@H+](C2CC2)C1	259275434	574021052	/nfs/dbraw/zinc/02/10/52/574021052.db2.gz	KBUXJGLBIQGADS-SECBINFHSA-N	1	2	165.240	0.466	10	30		ACEELO
N#C[C@]1(N)CCC[N@H+](C2CC2)C1	259275434	574021054	/nfs/dbraw/zinc/02/10/54/574021054.db2.gz	KBUXJGLBIQGADS-SECBINFHSA-N	1	2	165.240	0.466	10	30		ACEELO
N#C[C@@]1(N)CCC[N@@H+](C2CC2)C1	259275437	574021103	/nfs/dbraw/zinc/02/11/03/574021103.db2.gz	KBUXJGLBIQGADS-VIFPVBQESA-N	1	2	165.240	0.466	10	30		ACEELO
N#C[C@@]1(N)CCC[N@H+](C2CC2)C1	259275437	574021105	/nfs/dbraw/zinc/02/11/05/574021105.db2.gz	KBUXJGLBIQGADS-VIFPVBQESA-N	1	2	165.240	0.466	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cccc(N)n1	104513540	574022160	/nfs/dbraw/zinc/02/21/60/574022160.db2.gz	XNSLCOIRTJWBRG-ZCFIWIBFSA-N	1	2	162.196	0.577	10	30		ACEELO
N#CC[C@@H]([NH3+])c1cccc(CO)n1	104517180	574024333	/nfs/dbraw/zinc/02/43/33/574024333.db2.gz	HYQSXXQCPBEOQE-MRVPVSSYSA-N	1	2	177.207	0.487	10	30		ACEELO
N#CC[C@@H]([NH3+])c1ncccc1O	104517024	574024849	/nfs/dbraw/zinc/02/48/49/574024849.db2.gz	DSUPZCPVJACGDZ-ZCFIWIBFSA-N	1	2	163.180	0.701	10	30		ACEELO
CCNC(=O)[C@H](C)[NH2+][C@H](C)CC#N	49202007	574025663	/nfs/dbraw/zinc/02/56/63/574025663.db2.gz	CKMXAIWBXKXLFQ-SFYZADRCSA-N	1	2	183.255	0.403	10	30		ACEELO
CCNC(=O)[C@@H](C)[NH2+][C@H](C)CC#N	49202003	574025830	/nfs/dbraw/zinc/02/58/30/574025830.db2.gz	CKMXAIWBXKXLFQ-HTQZYQBOSA-N	1	2	183.255	0.403	10	30		ACEELO
CCCNC(=O)[C@H](C)[NH2+]C[C@H](C)C#N	49203522	574025848	/nfs/dbraw/zinc/02/58/48/574025848.db2.gz	JZFBQUYNYSQSQA-BDAKNGLRSA-N	1	2	197.282	0.650	10	30		ACEELO
CCCNC(=O)[C@H](C)[NH2+]C[C@@H](C)C#N	49203517	574026182	/nfs/dbraw/zinc/02/61/82/574026182.db2.gz	JZFBQUYNYSQSQA-IUCAKERBSA-N	1	2	197.282	0.650	10	30		ACEELO
CCNC(=O)[C@@H](C)[NH2+]C[C@@H](C)C#N	49201719	574026557	/nfs/dbraw/zinc/02/65/57/574026557.db2.gz	ITBUKVWXHNFWCN-JGVFFNPUSA-N	1	2	183.255	0.260	10	30		ACEELO
CCNC(=O)[C@H](C)[NH2+]C[C@@H](C)C#N	49201724	574026750	/nfs/dbraw/zinc/02/67/50/574026750.db2.gz	ITBUKVWXHNFWCN-YUMQZZPRSA-N	1	2	183.255	0.260	10	30		ACEELO
CCNC(=O)[C@H](C)[NH2+][C@@H](C)CC#N	49201999	574026786	/nfs/dbraw/zinc/02/67/86/574026786.db2.gz	CKMXAIWBXKXLFQ-YUMQZZPRSA-N	1	2	183.255	0.403	10	30		ACEELO
C[C@H](Cn1cc[nH+]c1)NCC#N	49235572	574026903	/nfs/dbraw/zinc/02/69/03/574026903.db2.gz	IXMUZTYNBTTYOF-MRVPVSSYSA-N	1	2	164.212	0.385	10	30		ACEELO
C#CC[C@H](C)[NH2+][C@H](C)C(=O)OC	128167237	574026936	/nfs/dbraw/zinc/02/69/36/574026936.db2.gz	OWOBKCYDTKNXGZ-JGVFFNPUSA-N	1	2	169.224	0.549	10	30		ACEELO
CCNC(=O)[C@H](C)[NH2+]C[C@H](C)C#N	49201732	574027018	/nfs/dbraw/zinc/02/70/18/574027018.db2.gz	ITBUKVWXHNFWCN-SFYZADRCSA-N	1	2	183.255	0.260	10	30		ACEELO
CCCNC(=O)[C@@H](C)[NH2+]C[C@@H](C)C#N	49203514	574027274	/nfs/dbraw/zinc/02/72/74/574027274.db2.gz	JZFBQUYNYSQSQA-DTWKUNHWSA-N	1	2	197.282	0.650	10	30		ACEELO
CCCNC(=O)[C@@H](C)[NH2+]C[C@H](C)C#N	49203520	574027281	/nfs/dbraw/zinc/02/72/81/574027281.db2.gz	JZFBQUYNYSQSQA-RKDXNWHRSA-N	1	2	197.282	0.650	10	30		ACEELO
C#CCCNC(=O)[C@@H]([NH3+])c1ccco1	308827096	574028679	/nfs/dbraw/zinc/02/86/79/574028679.db2.gz	AKVJCUXNXXGSEP-VIFPVBQESA-N	1	2	192.218	0.419	10	30		ACEELO
CCC[C@H](C#N)C(=O)NC1C[NH+](C)C1	393607584	574028757	/nfs/dbraw/zinc/02/87/57/574028757.db2.gz	AHXDQRKYPNBZHB-MRVPVSSYSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@H](/C(N)=N/O)[N@H+](C)CCF	87775662	574030357	/nfs/dbraw/zinc/03/03/57/574030357.db2.gz	CVMYYZCURGYZEM-RXMQYKEDSA-N	1	2	163.196	0.023	10	30		ACEELO
C[C@H](/C(N)=N/O)[N@@H+](C)CCF	87775662	574030359	/nfs/dbraw/zinc/03/03/59/574030359.db2.gz	CVMYYZCURGYZEM-RXMQYKEDSA-N	1	2	163.196	0.023	10	30		ACEELO
N/C(=N\O)[C@@H]1CCC[N@@H+]1CCF	87775676	574030546	/nfs/dbraw/zinc/03/05/46/574030546.db2.gz	RFIVPBOPAJKKPD-LURJTMIESA-N	1	2	175.207	0.167	10	30		ACEELO
N/C(=N\O)[C@@H]1CCC[N@H+]1CCF	87775676	574030547	/nfs/dbraw/zinc/03/05/47/574030547.db2.gz	RFIVPBOPAJKKPD-LURJTMIESA-N	1	2	175.207	0.167	10	30		ACEELO
CC(C)(C#N)N1CC[NH+](CCF)CC1	87775462	574030957	/nfs/dbraw/zinc/03/09/57/574030957.db2.gz	KSNKHMPHMFXSCG-UHFFFAOYSA-N	1	2	199.273	0.876	10	30		ACEELO
C[C@@H](/C(N)=N/O)[N@H+](C)CCF	87775661	574031024	/nfs/dbraw/zinc/03/10/24/574031024.db2.gz	CVMYYZCURGYZEM-YFKPBYRVSA-N	1	2	163.196	0.023	10	30		ACEELO
C[C@@H](/C(N)=N/O)[N@@H+](C)CCF	87775661	574031027	/nfs/dbraw/zinc/03/10/27/574031027.db2.gz	CVMYYZCURGYZEM-YFKPBYRVSA-N	1	2	163.196	0.023	10	30		ACEELO
N/C(=N\O)[C@H]1CCC[N@@H+]1CCF	87775675	574031095	/nfs/dbraw/zinc/03/10/95/574031095.db2.gz	RFIVPBOPAJKKPD-ZCFIWIBFSA-N	1	2	175.207	0.167	10	30		ACEELO
N/C(=N\O)[C@H]1CCC[N@H+]1CCF	87775675	574031097	/nfs/dbraw/zinc/03/10/97/574031097.db2.gz	RFIVPBOPAJKKPD-ZCFIWIBFSA-N	1	2	175.207	0.167	10	30		ACEELO
CCOC(=O)[C@H](C)[NH2+]CCCC#N	49372765	574035566	/nfs/dbraw/zinc/03/55/66/574035566.db2.gz	SRDUUGCHJFNOGW-QMMMGPOBSA-N	1	2	184.239	0.831	10	30		ACEELO
CCOC(=O)[C@@H](C)[NH2+]CCCC#N	49372763	574035675	/nfs/dbraw/zinc/03/56/75/574035675.db2.gz	SRDUUGCHJFNOGW-MRVPVSSYSA-N	1	2	184.239	0.831	10	30		ACEELO
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CC#CCC[N@H+](C)Cc1nncn1C	672574984	486769162	/nfs/dbraw/zinc/76/91/62/486769162.db2.gz	FNYNFINPBCITSA-UHFFFAOYSA-N	1	2	192.266	0.660	10	30		ACEELO
CC#CCC[N@@H+](C)Cc1nncn1C	672574984	486769167	/nfs/dbraw/zinc/76/91/67/486769167.db2.gz	FNYNFINPBCITSA-UHFFFAOYSA-N	1	2	192.266	0.660	10	30		ACEELO
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C=CC[C@@H](C)NC(=O)Cn1cc[nH+]c1	673674285	486775138	/nfs/dbraw/zinc/77/51/38/486775138.db2.gz	KLJACRWUYRRHKI-SECBINFHSA-N	1	2	193.250	0.964	10	30		ACEELO
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C=CC[N@@H+](C)Cc1nnc2n1CCC2	674754133	486810421	/nfs/dbraw/zinc/81/04/21/486810421.db2.gz	BIBZCMRSWAOELT-UHFFFAOYSA-N	1	2	192.266	0.842	10	30		ACEELO
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C=CC[NH+](CC=C)Cc1cn(C)nn1	677760602	486897463	/nfs/dbraw/zinc/89/74/63/486897463.db2.gz	FWFWRIUKBURJGR-UHFFFAOYSA-N	1	2	192.266	0.989	10	30		ACEELO
C=CC[N@@H+](CC)Cc1cn(C)nn1	677763429	486898828	/nfs/dbraw/zinc/89/88/28/486898828.db2.gz	CJDPOCDSZSDYDT-UHFFFAOYSA-N	1	2	180.255	0.823	10	30		ACEELO
C=CC[N@H+](CC)Cc1cn(C)nn1	677763429	486898839	/nfs/dbraw/zinc/89/88/39/486898839.db2.gz	CJDPOCDSZSDYDT-UHFFFAOYSA-N	1	2	180.255	0.823	10	30		ACEELO
COCC#CC[N@H+](C)Cc1cc[nH]n1	677818148	486902010	/nfs/dbraw/zinc/90/20/10/486902010.db2.gz	VOXUUOCXXIXUBY-UHFFFAOYSA-N	1	2	193.250	0.491	10	30		ACEELO
COCC#CC[N@@H+](C)Cc1cc[nH]n1	677818148	486902015	/nfs/dbraw/zinc/90/20/15/486902015.db2.gz	VOXUUOCXXIXUBY-UHFFFAOYSA-N	1	2	193.250	0.491	10	30		ACEELO
C=CC[NH+](CC=C)Cc1cnnn1C	678120287	486918194	/nfs/dbraw/zinc/91/81/94/486918194.db2.gz	FHBKTZQWZOZTKE-UHFFFAOYSA-N	1	2	192.266	0.989	10	30		ACEELO
C=CC[N@@H+](Cc1cn(C)nn1)C1CC1	678537106	486939328	/nfs/dbraw/zinc/93/93/28/486939328.db2.gz	FQFFFPKYWDUJKB-UHFFFAOYSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[N@H+](Cc1cn(C)nn1)C1CC1	678537106	486939332	/nfs/dbraw/zinc/93/93/32/486939332.db2.gz	FQFFFPKYWDUJKB-UHFFFAOYSA-N	1	2	192.266	0.966	10	30		ACEELO
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C=C(C)CN(C)C(=O)Cn1cc[nH+]c1	679245138	486955723	/nfs/dbraw/zinc/95/57/23/486955723.db2.gz	JPSUTAWIUYXDOT-UHFFFAOYSA-N	1	2	193.250	0.918	10	30		ACEELO
CC#CC[N@@H+](CC)Cc1cn(C)nn1	679833474	486967240	/nfs/dbraw/zinc/96/72/40/486967240.db2.gz	FXAABXPFHMLUFB-UHFFFAOYSA-N	1	2	192.266	0.660	10	30		ACEELO
CC#CC[N@H+](CC)Cc1cn(C)nn1	679833474	486967245	/nfs/dbraw/zinc/96/72/45/486967245.db2.gz	FXAABXPFHMLUFB-UHFFFAOYSA-N	1	2	192.266	0.660	10	30		ACEELO
C=CC[N@@H+](Cc1cnnn1C)C1CC1	680481294	486987412	/nfs/dbraw/zinc/98/74/12/486987412.db2.gz	CXHWCVKWUDISJT-UHFFFAOYSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[N@H+](Cc1cnnn1C)C1CC1	680481294	486987415	/nfs/dbraw/zinc/98/74/15/486987415.db2.gz	CXHWCVKWUDISJT-UHFFFAOYSA-N	1	2	192.266	0.966	10	30		ACEELO
CC#CCC[N@H+]1CCN(CC)C(=O)C1	680891580	487000364	/nfs/dbraw/zinc/00/03/64/487000364.db2.gz	BVZJLLMPLKQFBQ-UHFFFAOYSA-N	1	2	194.278	0.564	10	30		ACEELO
CC#CCC[N@@H+]1CCN(CC)C(=O)C1	680891580	487000369	/nfs/dbraw/zinc/00/03/69/487000369.db2.gz	BVZJLLMPLKQFBQ-UHFFFAOYSA-N	1	2	194.278	0.564	10	30		ACEELO
C=CC[N@@H+]1CCO[C@@H](C(=O)C2CC2)C1	681485535	487025285	/nfs/dbraw/zinc/02/52/85/487025285.db2.gz	RVFYLFWRUAEUFZ-SNVBAGLBSA-N	1	2	195.262	0.852	10	30		ACEELO
C=CC[N@H+]1CCO[C@@H](C(=O)C2CC2)C1	681485535	487025290	/nfs/dbraw/zinc/02/52/90/487025290.db2.gz	RVFYLFWRUAEUFZ-SNVBAGLBSA-N	1	2	195.262	0.852	10	30		ACEELO
C=CC[N@@H+]1CCO[C@H](C(=O)C2CC2)C1	681485534	487025571	/nfs/dbraw/zinc/02/55/71/487025571.db2.gz	RVFYLFWRUAEUFZ-JTQLQIEISA-N	1	2	195.262	0.852	10	30		ACEELO
C=CC[N@H+]1CCO[C@H](C(=O)C2CC2)C1	681485534	487025574	/nfs/dbraw/zinc/02/55/74/487025574.db2.gz	RVFYLFWRUAEUFZ-JTQLQIEISA-N	1	2	195.262	0.852	10	30		ACEELO
C=CC[N@H+]1CCN(CC(C)C)C(=O)C1	681707352	487033510	/nfs/dbraw/zinc/03/35/10/487033510.db2.gz	BROQQKKQDDPVJK-UHFFFAOYSA-N	1	2	196.294	0.973	10	30		ACEELO
C=CC[N@@H+]1CCN(CC(C)C)C(=O)C1	681707352	487033512	/nfs/dbraw/zinc/03/35/12/487033512.db2.gz	BROQQKKQDDPVJK-UHFFFAOYSA-N	1	2	196.294	0.973	10	30		ACEELO
C=CCCN(C)C(=O)Cn1cc[nH+]c1	682544632	487064141	/nfs/dbraw/zinc/06/41/41/487064141.db2.gz	VCBQRDDLXWHORG-UHFFFAOYSA-N	1	2	193.250	0.918	10	30		ACEELO
CC#CCN(C)Cc1[nH]cc[nH+]1	683895271	487103768	/nfs/dbraw/zinc/10/37/68/487103768.db2.gz	BIPBEGROVMYWTG-UHFFFAOYSA-N	1	2	163.224	0.865	10	30		ACEELO
C=CCNC(=O)C(C)(C)c1c[nH]c[nH+]1	683917524	487104718	/nfs/dbraw/zinc/10/47/18/487104718.db2.gz	BSCIBMSXQLXDBQ-UHFFFAOYSA-N	1	2	193.250	0.990	10	30		ACEELO
C=CCCCNC(=O)Cn1cc[nH+]c1	684165795	487110078	/nfs/dbraw/zinc/11/00/78/487110078.db2.gz	KGJLQYWOECNOSB-UHFFFAOYSA-N	1	2	193.250	0.966	10	30		ACEELO
C=CC[N@@H+](C)Cc1nc(N(C)C)no1	685003641	487139767	/nfs/dbraw/zinc/13/97/67/487139767.db2.gz	NXEKXCMDVSQLQT-UHFFFAOYSA-N	1	2	196.254	0.753	10	30		ACEELO
C=CC[N@H+](C)Cc1nc(N(C)C)no1	685003641	487139772	/nfs/dbraw/zinc/13/97/72/487139772.db2.gz	NXEKXCMDVSQLQT-UHFFFAOYSA-N	1	2	196.254	0.753	10	30		ACEELO
C=CCCC[N@H+](C)Cc1nnn(C)n1	685036323	487140763	/nfs/dbraw/zinc/14/07/63/487140763.db2.gz	HDDFUVYLROFOKD-UHFFFAOYSA-N	1	2	195.270	0.608	10	30		ACEELO
C=CCCC[N@@H+](C)Cc1nnn(C)n1	685036323	487140759	/nfs/dbraw/zinc/14/07/59/487140759.db2.gz	HDDFUVYLROFOKD-UHFFFAOYSA-N	1	2	195.270	0.608	10	30		ACEELO
C=C[C@H](CO)[NH2+]Cc1cocn1	308087789	487193419	/nfs/dbraw/zinc/19/34/19/487193419.db2.gz	QKDLSWGUNGPPOI-SSDOTTSWSA-N	1	2	168.196	0.311	10	30		ACEELO
C#CC[N@@H+]1CCO[C@@](C)(COC)C1	860199826	582459617	/nfs/dbraw/zinc/45/96/17/582459617.db2.gz	ITSLMAQGUDPGPX-SNVBAGLBSA-N	1	2	183.251	0.357	10	30		ACEELO
C#CC[N@H+]1CCO[C@@](C)(COC)C1	860199826	582459618	/nfs/dbraw/zinc/45/96/18/582459618.db2.gz	ITSLMAQGUDPGPX-SNVBAGLBSA-N	1	2	183.251	0.357	10	30		ACEELO
C#CC[N@@H+]1CCO[C@](C)(COC)C1	860199825	582460100	/nfs/dbraw/zinc/46/01/00/582460100.db2.gz	ITSLMAQGUDPGPX-JTQLQIEISA-N	1	2	183.251	0.357	10	30		ACEELO
C#CC[N@H+]1CCO[C@](C)(COC)C1	860199825	582460101	/nfs/dbraw/zinc/46/01/01/582460101.db2.gz	ITSLMAQGUDPGPX-JTQLQIEISA-N	1	2	183.251	0.357	10	30		ACEELO
Cc1ccnc(N)c1C[NH2+]CCC#N	894579163	582516994	/nfs/dbraw/zinc/51/69/94/582516994.db2.gz	HFYHDFRTIBSASV-UHFFFAOYSA-N	1	2	190.250	0.976	10	30		ACEELO
COCCCNN=Cc1[nH+]c[nH]c1C	794543392	582524425	/nfs/dbraw/zinc/52/44/25/582524425.db2.gz	FDFLFUQFEGPQJM-UHFFFAOYSA-N	1	2	196.254	0.678	10	30		ACEELO
CC#CC[N@H+](C)Cc1cncnc1	897166892	582538784	/nfs/dbraw/zinc/53/87/84/582538784.db2.gz	TXMAOLCABWNMGE-UHFFFAOYSA-N	1	2	175.235	0.932	10	30		ACEELO
CC#CC[N@@H+](C)Cc1cncnc1	897166892	582538785	/nfs/dbraw/zinc/53/87/85/582538785.db2.gz	TXMAOLCABWNMGE-UHFFFAOYSA-N	1	2	175.235	0.932	10	30		ACEELO
C#CC(=O)NCc1cc(C)[nH+]c(C)c1	899166637	582558406	/nfs/dbraw/zinc/55/84/06/582558406.db2.gz	AFSDHEKVFATKBP-UHFFFAOYSA-N	1	2	188.230	0.948	10	30		ACEELO
C#CC(=O)N[C@@H]1CCC[N@@H+](CCF)C1	899221186	582558869	/nfs/dbraw/zinc/55/88/69/582558869.db2.gz	UTJWUUIOKOANOP-SECBINFHSA-N	1	2	198.241	0.170	10	30		ACEELO
C#CC(=O)N[C@@H]1CCC[N@H+](CCF)C1	899221186	582558871	/nfs/dbraw/zinc/55/88/71/582558871.db2.gz	UTJWUUIOKOANOP-SECBINFHSA-N	1	2	198.241	0.170	10	30		ACEELO
C#CC(=O)N[C@H]1CCC[N@@H+](CCF)C1	899221191	582558896	/nfs/dbraw/zinc/55/88/96/582558896.db2.gz	UTJWUUIOKOANOP-VIFPVBQESA-N	1	2	198.241	0.170	10	30		ACEELO
C#CC(=O)N[C@H]1CCC[N@H+](CCF)C1	899221191	582558898	/nfs/dbraw/zinc/55/88/98/582558898.db2.gz	UTJWUUIOKOANOP-VIFPVBQESA-N	1	2	198.241	0.170	10	30		ACEELO
C=C1C[NH+](C[C@@H](O)CC2(O)CCC2)C1	899900950	582565345	/nfs/dbraw/zinc/56/53/45/582565345.db2.gz	ZCGULRCEPNENLY-JTQLQIEISA-N	1	2	197.278	0.524	10	30		ACEELO
C=C1C[NH+](C[C@H](O)CC(C)(C)O)C1	899900419	582565439	/nfs/dbraw/zinc/56/54/39/582565439.db2.gz	PYUQYCVAPHUUSF-SECBINFHSA-N	1	2	185.267	0.380	10	30		ACEELO
C=C1C[NH+](C[C@@H](O)COC(C)C)C1	899900759	582565607	/nfs/dbraw/zinc/56/56/07/582565607.db2.gz	UKGFXDCJCUXKKU-SNVBAGLBSA-N	1	2	185.267	0.644	10	30		ACEELO
C=C1C[NH+](C[C@@H](O)CC(C)(C)O)C1	899900420	582565622	/nfs/dbraw/zinc/56/56/22/582565622.db2.gz	PYUQYCVAPHUUSF-VIFPVBQESA-N	1	2	185.267	0.380	10	30		ACEELO
C=C1C[NH+](C[C@H](O)CC2(O)CCC2)C1	899900951	582565747	/nfs/dbraw/zinc/56/57/47/582565747.db2.gz	ZCGULRCEPNENLY-SNVBAGLBSA-N	1	2	197.278	0.524	10	30		ACEELO
C=C1C[NH+](C[C@H](O)CC2(C#N)CC2)C1	899900667	582565782	/nfs/dbraw/zinc/56/57/82/582565782.db2.gz	RBQOYTMLAZQCIG-SNVBAGLBSA-N	1	2	192.262	0.913	10	30		ACEELO
C=C1C[NH+](C[C@@H](O)CC2(C#N)CC2)C1	899900666	582565808	/nfs/dbraw/zinc/56/58/08/582565808.db2.gz	RBQOYTMLAZQCIG-JTQLQIEISA-N	1	2	192.262	0.913	10	30		ACEELO
C=C1C[NH+](C[C@H](O)COC(C)C)C1	899900758	582565892	/nfs/dbraw/zinc/56/58/92/582565892.db2.gz	UKGFXDCJCUXKKU-JTQLQIEISA-N	1	2	185.267	0.644	10	30		ACEELO
C#CC[NH+]1CCN(C(=O)CCF)CC1	900688694	582576344	/nfs/dbraw/zinc/57/63/44/582576344.db2.gz	BDVVVLZGBCYJFZ-UHFFFAOYSA-N	1	2	198.241	0.123	10	30		ACEELO
CC(=[NH+]NC1CC1)c1c[nH]c(N)n1	901217484	582581297	/nfs/dbraw/zinc/58/12/97/582581297.db2.gz	PRUSQBXWLKRYQO-UHFFFAOYSA-N	1	2	179.227	0.468	10	30		ACEELO
C=C(C)C[N@H+](C)CN1CCOC1=O	902212456	582594259	/nfs/dbraw/zinc/59/42/59/582594259.db2.gz	FQBRMTWTINZUPD-UHFFFAOYSA-N	1	2	184.239	0.904	10	30		ACEELO
C=C(C)C[N@@H+](C)CN1CCOC1=O	902212456	582594261	/nfs/dbraw/zinc/59/42/61/582594261.db2.gz	FQBRMTWTINZUPD-UHFFFAOYSA-N	1	2	184.239	0.904	10	30		ACEELO
C[C@H](C#N)C[NH2+]CC[N+](=O)[O-]	905103939	582642239	/nfs/dbraw/zinc/64/22/39/582642239.db2.gz	BPWCWEMNNJESAG-ZCFIWIBFSA-N	1	2	157.173	0.012	10	30		ACEELO
C[C@@H](C#N)C[NH2+]CC[N+](=O)[O-]	905103938	582642268	/nfs/dbraw/zinc/64/22/68/582642268.db2.gz	BPWCWEMNNJESAG-LURJTMIESA-N	1	2	157.173	0.012	10	30		ACEELO
N#CC1(C[NH2+]CC[N+](=O)[O-])CC1	905242194	582646053	/nfs/dbraw/zinc/64/60/53/582646053.db2.gz	AVXTUWYRZRWZML-UHFFFAOYSA-N	1	2	169.184	0.156	10	30		ACEELO
C=CC[C@H]([NH2+][C@@H]1CCOC1)C(=O)OC	905760764	582651622	/nfs/dbraw/zinc/65/16/22/582651622.db2.gz	COQOQOOLABJBJQ-BDAKNGLRSA-N	1	2	199.250	0.483	10	30		ACEELO
C=CC[C@@H]([NH2+][C@@H]1CCOC1)C(=O)OC	905760767	582651698	/nfs/dbraw/zinc/65/16/98/582651698.db2.gz	COQOQOOLABJBJQ-RKDXNWHRSA-N	1	2	199.250	0.483	10	30		ACEELO
C=CC[C@H]([NH2+][C@H]1CCOC1)C(=O)OC	905760766	582651886	/nfs/dbraw/zinc/65/18/86/582651886.db2.gz	COQOQOOLABJBJQ-IUCAKERBSA-N	1	2	199.250	0.483	10	30		ACEELO
C#CCC[NH2+][C@H](CC=C)C(=O)OC	905760584	582652035	/nfs/dbraw/zinc/65/20/35/582652035.db2.gz	UCEZHLAVMITDNQ-SECBINFHSA-N	1	2	181.235	0.717	10	30		ACEELO
C=CC[C@H]([NH2+]CCOC)C(=O)OC	905744244	582652098	/nfs/dbraw/zinc/65/20/98/582652098.db2.gz	DCAFGANXLNXZQE-QMMMGPOBSA-N	1	2	187.239	0.340	10	30		ACEELO
C=CC[C@@H]([NH2+][C@H]1CCOC1)C(=O)OC	905760765	582652120	/nfs/dbraw/zinc/65/21/20/582652120.db2.gz	COQOQOOLABJBJQ-DTWKUNHWSA-N	1	2	199.250	0.483	10	30		ACEELO
C=CC[C@H]([NH2+]CCCC#N)C(=O)OC	905760414	582652156	/nfs/dbraw/zinc/65/21/56/582652156.db2.gz	BHSLNYAQBWZBEP-VIFPVBQESA-N	1	2	196.250	0.997	10	30		ACEELO
C=CC[C@@H]([NH2+]CCOC)C(=O)OC	905744243	582652179	/nfs/dbraw/zinc/65/21/79/582652179.db2.gz	DCAFGANXLNXZQE-MRVPVSSYSA-N	1	2	187.239	0.340	10	30		ACEELO
C=CC[C@@H]([NH2+]CCCC#N)C(=O)OC	905760413	582652203	/nfs/dbraw/zinc/65/22/03/582652203.db2.gz	BHSLNYAQBWZBEP-SECBINFHSA-N	1	2	196.250	0.997	10	30		ACEELO
C#CCC[NH2+][C@@H](CC=C)C(=O)OC	905760602	582652211	/nfs/dbraw/zinc/65/22/11/582652211.db2.gz	UCEZHLAVMITDNQ-VIFPVBQESA-N	1	2	181.235	0.717	10	30		ACEELO
Nc1ccc(C#CCn2cc[nH+]c2)nn1	585145227	582700706	/nfs/dbraw/zinc/70/07/06/582700706.db2.gz	IOLDNSWLEGRGPC-UHFFFAOYSA-N	1	2	199.217	0.307	10	30		ACEELO
Nc1ccc(C#CCn2cc[nH+]c2)cn1	585145255	582700725	/nfs/dbraw/zinc/70/07/25/582700725.db2.gz	JOLCHGQXDDAXPG-UHFFFAOYSA-N	1	2	198.229	0.912	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@H]1CCCO1	839194845	582726349	/nfs/dbraw/zinc/72/63/49/582726349.db2.gz	KLSMYNKEFQBQOG-GHMZBOCLSA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@H]1CCCO1	839194845	582726350	/nfs/dbraw/zinc/72/63/50/582726350.db2.gz	KLSMYNKEFQBQOG-GHMZBOCLSA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@H](O)CCC	839198643	582728559	/nfs/dbraw/zinc/72/85/59/582728559.db2.gz	SUEQUPZHIRJLIC-GHMZBOCLSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CCC	839198643	582728560	/nfs/dbraw/zinc/72/85/60/582728560.db2.gz	SUEQUPZHIRJLIC-GHMZBOCLSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1cnn(CC)n1	839087879	582725137	/nfs/dbraw/zinc/72/51/37/582725137.db2.gz	COJYIIMHJQWXCW-QMMMGPOBSA-N	1	2	178.239	0.409	10	30		ACEELO
C#C[C@@H](C)[NH2+]Cc1cnn(CC)n1	839087878	582725163	/nfs/dbraw/zinc/72/51/63/582725163.db2.gz	COJYIIMHJQWXCW-MRVPVSSYSA-N	1	2	178.239	0.409	10	30		ACEELO
C#CC[C@@H]([NH2+][C@H](C)C1CC1)C(=O)OC	839167764	582725871	/nfs/dbraw/zinc/72/58/71/582725871.db2.gz	IBWSCRKCDDCYNN-PSASIEDQSA-N	1	2	195.262	0.939	10	30		ACEELO
C#CC[C@H]([NH2+][C@@H](C)C1CC1)C(=O)OC	839167771	582726004	/nfs/dbraw/zinc/72/60/04/582726004.db2.gz	IBWSCRKCDDCYNN-WPRPVWTQSA-N	1	2	195.262	0.939	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@@H]1CCCO1	839194847	582726056	/nfs/dbraw/zinc/72/60/56/582726056.db2.gz	KLSMYNKEFQBQOG-QWRGUYRKSA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@@H]1CCCO1	839194847	582726058	/nfs/dbraw/zinc/72/60/58/582726058.db2.gz	KLSMYNKEFQBQOG-QWRGUYRKSA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CCCO1	839194846	582726154	/nfs/dbraw/zinc/72/61/54/582726154.db2.gz	KLSMYNKEFQBQOG-MNOVXSKESA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@@H]1CCCO1	839194846	582726156	/nfs/dbraw/zinc/72/61/56/582726156.db2.gz	KLSMYNKEFQBQOG-MNOVXSKESA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCOC(C)C	839194778	582726209	/nfs/dbraw/zinc/72/62/09/582726209.db2.gz	HDIUIQHHGNCRFS-NSHDSACASA-N	1	2	197.278	0.745	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCOC(C)C	839194778	582726210	/nfs/dbraw/zinc/72/62/10/582726210.db2.gz	HDIUIQHHGNCRFS-NSHDSACASA-N	1	2	197.278	0.745	10	30		ACEELO
C#CC[C@@H]([NH2+][C@@H](C)C1CC1)C(=O)OC	839167769	582726244	/nfs/dbraw/zinc/72/62/44/582726244.db2.gz	IBWSCRKCDDCYNN-WCBMZHEXSA-N	1	2	195.262	0.939	10	30		ACEELO
C#CC[C@H]([NH2+][C@H](C)C1CC1)C(=O)OC	839167766	582726499	/nfs/dbraw/zinc/72/64/99/582726499.db2.gz	IBWSCRKCDDCYNN-SCZZXKLOSA-N	1	2	195.262	0.939	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCOC(C)C	839194777	582726506	/nfs/dbraw/zinc/72/65/06/582726506.db2.gz	HDIUIQHHGNCRFS-LLVKDONJSA-N	1	2	197.278	0.745	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCOC(C)C	839194777	582726513	/nfs/dbraw/zinc/72/65/13/582726513.db2.gz	HDIUIQHHGNCRFS-LLVKDONJSA-N	1	2	197.278	0.745	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@H]1CCCO1	839194848	582726540	/nfs/dbraw/zinc/72/65/40/582726540.db2.gz	KLSMYNKEFQBQOG-WDEREUQCSA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@H]1CCCO1	839194848	582726541	/nfs/dbraw/zinc/72/65/41/582726541.db2.gz	KLSMYNKEFQBQOG-WDEREUQCSA-N	1	2	195.262	0.499	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCC[C@H](C)O	839199361	582728401	/nfs/dbraw/zinc/72/84/01/582728401.db2.gz	IXLCTUHHLXTCDS-QWRGUYRKSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@H](O)CC	839196975	582727039	/nfs/dbraw/zinc/72/70/39/582727039.db2.gz	XJJHWLJMJIEESY-NXEZZACHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CC	839196975	582727041	/nfs/dbraw/zinc/72/70/41/582727041.db2.gz	XJJHWLJMJIEESY-NXEZZACHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCSC	839196341	582727079	/nfs/dbraw/zinc/72/70/79/582727079.db2.gz	DQFICVCYHZWKNA-VIFPVBQESA-N	1	2	185.292	0.683	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCSC	839196341	582727080	/nfs/dbraw/zinc/72/70/80/582727080.db2.gz	DQFICVCYHZWKNA-VIFPVBQESA-N	1	2	185.292	0.683	10	30		ACEELO
C#CCC[N@@H+]1CCOC[C@H]1C#C	839199812	582728515	/nfs/dbraw/zinc/72/85/15/582728515.db2.gz	WVSYPLOCJVNMNG-SNVBAGLBSA-N	1	2	163.220	0.344	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCC#CC	839199338	582728862	/nfs/dbraw/zinc/72/88/62/582728862.db2.gz	HHPWPIRHEVOSFV-NSHDSACASA-N	1	2	177.247	0.734	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCOCC	839196647	582727130	/nfs/dbraw/zinc/72/71/30/582727130.db2.gz	NHKVGWUYLOLJBF-JTQLQIEISA-N	1	2	183.251	0.357	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCOCC	839196647	582727132	/nfs/dbraw/zinc/72/71/32/582727132.db2.gz	NHKVGWUYLOLJBF-JTQLQIEISA-N	1	2	183.251	0.357	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCCC#N	839194991	582727153	/nfs/dbraw/zinc/72/71/53/582727153.db2.gz	NDALMGVGILAVSV-JTQLQIEISA-N	1	2	178.235	0.624	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCCC#N	839194991	582727154	/nfs/dbraw/zinc/72/71/54/582727154.db2.gz	NDALMGVGILAVSV-JTQLQIEISA-N	1	2	178.235	0.624	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CC	839196980	582727175	/nfs/dbraw/zinc/72/71/75/582727175.db2.gz	XJJHWLJMJIEESY-ZJUUUORDSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CC	839196980	582727176	/nfs/dbraw/zinc/72/71/76/582727176.db2.gz	XJJHWLJMJIEESY-ZJUUUORDSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@H](O)CC	839196978	582727178	/nfs/dbraw/zinc/72/71/78/582727178.db2.gz	XJJHWLJMJIEESY-VHSXEESVSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@H](O)CC	839196978	582727179	/nfs/dbraw/zinc/72/71/79/582727179.db2.gz	XJJHWLJMJIEESY-VHSXEESVSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCC#CC	839199338	582728863	/nfs/dbraw/zinc/72/88/63/582728863.db2.gz	HHPWPIRHEVOSFV-NSHDSACASA-N	1	2	177.247	0.734	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCCOCC	839196557	582727182	/nfs/dbraw/zinc/72/71/82/582727182.db2.gz	LJHQWVAKOOOMOM-LLVKDONJSA-N	1	2	197.278	0.747	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCCOCC	839196557	582727183	/nfs/dbraw/zinc/72/71/83/582727183.db2.gz	LJHQWVAKOOOMOM-LLVKDONJSA-N	1	2	197.278	0.747	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCCCO	839196332	582727203	/nfs/dbraw/zinc/72/72/03/582727203.db2.gz	DBWNSLWVXRZJCA-JTQLQIEISA-N	1	2	183.251	0.093	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCCCO	839196332	582727204	/nfs/dbraw/zinc/72/72/04/582727204.db2.gz	DBWNSLWVXRZJCA-JTQLQIEISA-N	1	2	183.251	0.093	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@H](C)OC	839199107	582728866	/nfs/dbraw/zinc/72/88/66/582728866.db2.gz	BFOVSFIYXNOTDK-UWVGGRQHSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@H](C)OC	839199107	582728867	/nfs/dbraw/zinc/72/88/67/582728867.db2.gz	BFOVSFIYXNOTDK-UWVGGRQHSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCC(C)=O	839195113	582727295	/nfs/dbraw/zinc/72/72/95/582727295.db2.gz	PADWGPJZUUTEAE-SNVBAGLBSA-N	1	2	181.235	0.300	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCC(C)=O	839195113	582727298	/nfs/dbraw/zinc/72/72/98/582727298.db2.gz	PADWGPJZUUTEAE-SNVBAGLBSA-N	1	2	181.235	0.300	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CC=C	839195164	582727405	/nfs/dbraw/zinc/72/74/05/582727405.db2.gz	RFJRZFSPHQGHFX-SECBINFHSA-N	1	2	151.209	0.506	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CC=C	839195164	582727408	/nfs/dbraw/zinc/72/74/08/582727408.db2.gz	RFJRZFSPHQGHFX-SECBINFHSA-N	1	2	151.209	0.506	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCC(C)=O	839195112	582727413	/nfs/dbraw/zinc/72/74/13/582727413.db2.gz	PADWGPJZUUTEAE-JTQLQIEISA-N	1	2	181.235	0.300	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCC(C)=O	839195112	582727416	/nfs/dbraw/zinc/72/74/16/582727416.db2.gz	PADWGPJZUUTEAE-JTQLQIEISA-N	1	2	181.235	0.300	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CC(=C)C	839195170	582727456	/nfs/dbraw/zinc/72/74/56/582727456.db2.gz	RPMPEPQNVGAPIP-JTQLQIEISA-N	1	2	165.236	0.897	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CC(=C)C	839195170	582727457	/nfs/dbraw/zinc/72/74/57/582727457.db2.gz	RPMPEPQNVGAPIP-JTQLQIEISA-N	1	2	165.236	0.897	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCOCC	839196650	582727498	/nfs/dbraw/zinc/72/74/98/582727498.db2.gz	NHKVGWUYLOLJBF-SNVBAGLBSA-N	1	2	183.251	0.357	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCOCC	839196650	582727501	/nfs/dbraw/zinc/72/75/01/582727501.db2.gz	NHKVGWUYLOLJBF-SNVBAGLBSA-N	1	2	183.251	0.357	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CC=C	839195165	582727595	/nfs/dbraw/zinc/72/75/95/582727595.db2.gz	RFJRZFSPHQGHFX-VIFPVBQESA-N	1	2	151.209	0.506	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CC=C	839195165	582727598	/nfs/dbraw/zinc/72/75/98/582727598.db2.gz	RFJRZFSPHQGHFX-VIFPVBQESA-N	1	2	151.209	0.506	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CC(=C)C	839195171	582727681	/nfs/dbraw/zinc/72/76/81/582727681.db2.gz	RPMPEPQNVGAPIP-SNVBAGLBSA-N	1	2	165.236	0.897	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CC(=C)C	839195171	582727684	/nfs/dbraw/zinc/72/76/84/582727684.db2.gz	RPMPEPQNVGAPIP-SNVBAGLBSA-N	1	2	165.236	0.897	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCCCO	839196334	582727693	/nfs/dbraw/zinc/72/76/93/582727693.db2.gz	DBWNSLWVXRZJCA-SNVBAGLBSA-N	1	2	183.251	0.093	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCCCO	839196334	582727694	/nfs/dbraw/zinc/72/76/94/582727694.db2.gz	DBWNSLWVXRZJCA-SNVBAGLBSA-N	1	2	183.251	0.093	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@@H](O)CC	839196976	582727764	/nfs/dbraw/zinc/72/77/64/582727764.db2.gz	XJJHWLJMJIEESY-UWVGGRQHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CC	839196976	582727766	/nfs/dbraw/zinc/72/77/66/582727766.db2.gz	XJJHWLJMJIEESY-UWVGGRQHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCSC	839196335	582727888	/nfs/dbraw/zinc/72/78/88/582727888.db2.gz	DQFICVCYHZWKNA-SECBINFHSA-N	1	2	185.292	0.683	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCSC	839196335	582727889	/nfs/dbraw/zinc/72/78/89/582727889.db2.gz	DQFICVCYHZWKNA-SECBINFHSA-N	1	2	185.292	0.683	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCCC#N	839195031	582727896	/nfs/dbraw/zinc/72/78/96/582727896.db2.gz	NDALMGVGILAVSV-SNVBAGLBSA-N	1	2	178.235	0.624	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCCC#N	839195031	582727897	/nfs/dbraw/zinc/72/78/97/582727897.db2.gz	NDALMGVGILAVSV-SNVBAGLBSA-N	1	2	178.235	0.624	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCCOCC	839196558	582727909	/nfs/dbraw/zinc/72/79/09/582727909.db2.gz	LJHQWVAKOOOMOM-NSHDSACASA-N	1	2	197.278	0.747	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCCOCC	839196558	582727910	/nfs/dbraw/zinc/72/79/10/582727910.db2.gz	LJHQWVAKOOOMOM-NSHDSACASA-N	1	2	197.278	0.747	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCOCC=C	839198931	582728028	/nfs/dbraw/zinc/72/80/28/582728028.db2.gz	XZJUWYWGACBAEY-LLVKDONJSA-N	1	2	195.262	0.523	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCOCC=C	839198931	582728031	/nfs/dbraw/zinc/72/80/31/582728031.db2.gz	XZJUWYWGACBAEY-LLVKDONJSA-N	1	2	195.262	0.523	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@H](O)C1CC1	839198438	582728046	/nfs/dbraw/zinc/72/80/46/582728046.db2.gz	ORHYMYIUXSBYJY-QWRGUYRKSA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@H](O)C1CC1	839198438	582728050	/nfs/dbraw/zinc/72/80/50/582728050.db2.gz	ORHYMYIUXSBYJY-QWRGUYRKSA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCCF	839197720	582728096	/nfs/dbraw/zinc/72/80/96/582728096.db2.gz	HYCNTDIHDVQZMW-SECBINFHSA-N	1	2	171.215	0.680	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCCF	839197720	582728098	/nfs/dbraw/zinc/72/80/98/582728098.db2.gz	HYCNTDIHDVQZMW-SECBINFHSA-N	1	2	171.215	0.680	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCC[C@@H](C)O	839199360	582728108	/nfs/dbraw/zinc/72/81/08/582728108.db2.gz	IXLCTUHHLXTCDS-MNOVXSKESA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCC[C@@H](C)O	839199360	582728109	/nfs/dbraw/zinc/72/81/09/582728109.db2.gz	IXLCTUHHLXTCDS-MNOVXSKESA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CC[C@H](C)O	839197453	582728143	/nfs/dbraw/zinc/72/81/43/582728143.db2.gz	AFNICGJFJAUOBL-VHSXEESVSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CC[C@H](C)O	839197453	582728145	/nfs/dbraw/zinc/72/81/45/582728145.db2.gz	AFNICGJFJAUOBL-VHSXEESVSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCC(=O)CC	839199580	582728148	/nfs/dbraw/zinc/72/81/48/582728148.db2.gz	OVBQOQFEUNOODW-SNVBAGLBSA-N	1	2	195.262	0.690	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCC(=O)CC	839199580	582728150	/nfs/dbraw/zinc/72/81/50/582728150.db2.gz	OVBQOQFEUNOODW-SNVBAGLBSA-N	1	2	195.262	0.690	10	30		ACEELO
C#CCC[N@H+]1CCOC[C@H]1C#C	839199812	582728517	/nfs/dbraw/zinc/72/85/17/582728517.db2.gz	WVSYPLOCJVNMNG-SNVBAGLBSA-N	1	2	163.220	0.344	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CC[C@@H](C)O	839197451	582728309	/nfs/dbraw/zinc/72/83/09/582728309.db2.gz	AFNICGJFJAUOBL-NXEZZACHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CC[C@@H](C)O	839197451	582728314	/nfs/dbraw/zinc/72/83/14/582728314.db2.gz	AFNICGJFJAUOBL-NXEZZACHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCC[C@H](C)O	839199361	582728400	/nfs/dbraw/zinc/72/84/00/582728400.db2.gz	IXLCTUHHLXTCDS-QWRGUYRKSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@H](O)CCC	839198648	582728482	/nfs/dbraw/zinc/72/84/82/582728482.db2.gz	SUEQUPZHIRJLIC-WDEREUQCSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@H](O)CCC	839198648	582728485	/nfs/dbraw/zinc/72/84/85/582728485.db2.gz	SUEQUPZHIRJLIC-WDEREUQCSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CC[C@H](C)O	839197452	582728495	/nfs/dbraw/zinc/72/84/95/582728495.db2.gz	AFNICGJFJAUOBL-UWVGGRQHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CC[C@H](C)O	839197452	582728498	/nfs/dbraw/zinc/72/84/98/582728498.db2.gz	AFNICGJFJAUOBL-UWVGGRQHSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@@H](C)OC	839199117	582728569	/nfs/dbraw/zinc/72/85/69/582728569.db2.gz	BFOVSFIYXNOTDK-ZJUUUORDSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@@H](C)OC	839199117	582728571	/nfs/dbraw/zinc/72/85/71/582728571.db2.gz	BFOVSFIYXNOTDK-ZJUUUORDSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@H]1COCCN1Cc1c[nH+]c[nH]1	839199270	582728575	/nfs/dbraw/zinc/72/85/75/582728575.db2.gz	DOAUVAIGPCNPRW-JTQLQIEISA-N	1	2	191.234	0.244	10	30		ACEELO
C#C[C@H]1COCCN1Cc1c[nH]c[nH+]1	839199270	582728576	/nfs/dbraw/zinc/72/85/76/582728576.db2.gz	DOAUVAIGPCNPRW-JTQLQIEISA-N	1	2	191.234	0.244	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CCC	839198644	582728609	/nfs/dbraw/zinc/72/86/09/582728609.db2.gz	SUEQUPZHIRJLIC-MNOVXSKESA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CCC	839198644	582728610	/nfs/dbraw/zinc/72/86/10/582728610.db2.gz	SUEQUPZHIRJLIC-MNOVXSKESA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@@H](O)C1CC1	839198433	582728636	/nfs/dbraw/zinc/72/86/36/582728636.db2.gz	ORHYMYIUXSBYJY-GHMZBOCLSA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)C1CC1	839198433	582728637	/nfs/dbraw/zinc/72/86/37/582728637.db2.gz	ORHYMYIUXSBYJY-GHMZBOCLSA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@@H](O)C1CC1	839198439	582728659	/nfs/dbraw/zinc/72/86/59/582728659.db2.gz	ORHYMYIUXSBYJY-WDEREUQCSA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@@H](O)C1CC1	839198439	582728662	/nfs/dbraw/zinc/72/86/62/582728662.db2.gz	ORHYMYIUXSBYJY-WDEREUQCSA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCC#CC	839199337	582728669	/nfs/dbraw/zinc/72/86/69/582728669.db2.gz	HHPWPIRHEVOSFV-LLVKDONJSA-N	1	2	177.247	0.734	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCC#CC	839199337	582728670	/nfs/dbraw/zinc/72/86/70/582728670.db2.gz	HHPWPIRHEVOSFV-LLVKDONJSA-N	1	2	177.247	0.734	10	30		ACEELO
C#C[C@@H]1COCCN1Cc1c[nH+]c[nH]1	839199271	582728678	/nfs/dbraw/zinc/72/86/78/582728678.db2.gz	DOAUVAIGPCNPRW-SNVBAGLBSA-N	1	2	191.234	0.244	10	30		ACEELO
C#C[C@@H]1COCCN1Cc1c[nH]c[nH+]1	839199271	582728682	/nfs/dbraw/zinc/72/86/82/582728682.db2.gz	DOAUVAIGPCNPRW-SNVBAGLBSA-N	1	2	191.234	0.244	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CC[C@@H](C)O	839197454	582728688	/nfs/dbraw/zinc/72/86/88/582728688.db2.gz	AFNICGJFJAUOBL-ZJUUUORDSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CC[C@@H](C)O	839197454	582728690	/nfs/dbraw/zinc/72/86/90/582728690.db2.gz	AFNICGJFJAUOBL-ZJUUUORDSA-N	1	2	183.251	0.091	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCCF	839197723	582728805	/nfs/dbraw/zinc/72/88/05/582728805.db2.gz	HYCNTDIHDVQZMW-VIFPVBQESA-N	1	2	171.215	0.680	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCCF	839197723	582728807	/nfs/dbraw/zinc/72/88/07/582728807.db2.gz	HYCNTDIHDVQZMW-VIFPVBQESA-N	1	2	171.215	0.680	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@H](O)C1CC1	839198435	582728850	/nfs/dbraw/zinc/72/88/50/582728850.db2.gz	ORHYMYIUXSBYJY-MNOVXSKESA-N	1	2	195.262	0.091	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@H](O)C1CC1	839198435	582728852	/nfs/dbraw/zinc/72/88/52/582728852.db2.gz	ORHYMYIUXSBYJY-MNOVXSKESA-N	1	2	195.262	0.091	10	30		ACEELO
C#CCC[N@@H+]1CCOC[C@@H]1C#C	839199811	582728886	/nfs/dbraw/zinc/72/88/86/582728886.db2.gz	WVSYPLOCJVNMNG-JTQLQIEISA-N	1	2	163.220	0.344	10	30		ACEELO
C#CCC[N@H+]1CCOC[C@@H]1C#C	839199811	582728887	/nfs/dbraw/zinc/72/88/87/582728887.db2.gz	WVSYPLOCJVNMNG-JTQLQIEISA-N	1	2	163.220	0.344	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@H](C)OC	839199113	582728890	/nfs/dbraw/zinc/72/88/90/582728890.db2.gz	BFOVSFIYXNOTDK-VHSXEESVSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@H](C)OC	839199113	582728892	/nfs/dbraw/zinc/72/88/92/582728892.db2.gz	BFOVSFIYXNOTDK-VHSXEESVSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCC(=O)CC	839199577	582728902	/nfs/dbraw/zinc/72/89/02/582728902.db2.gz	OVBQOQFEUNOODW-JTQLQIEISA-N	1	2	195.262	0.690	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCC(=O)CC	839199577	582728903	/nfs/dbraw/zinc/72/89/03/582728903.db2.gz	OVBQOQFEUNOODW-JTQLQIEISA-N	1	2	195.262	0.690	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCC[C@H](C)O	839199362	582728905	/nfs/dbraw/zinc/72/89/05/582728905.db2.gz	IXLCTUHHLXTCDS-WDEREUQCSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCC[C@H](C)O	839199362	582728906	/nfs/dbraw/zinc/72/89/06/582728906.db2.gz	IXLCTUHHLXTCDS-WDEREUQCSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1C[C@@H](C)OC	839199100	582728920	/nfs/dbraw/zinc/72/89/20/582728920.db2.gz	BFOVSFIYXNOTDK-NXEZZACHSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1C[C@@H](C)OC	839199100	582728922	/nfs/dbraw/zinc/72/89/22/582728922.db2.gz	BFOVSFIYXNOTDK-NXEZZACHSA-N	1	2	183.251	0.355	10	30		ACEELO
C#C[C@@H]1COCC[N@H+]1CCC[C@@H](C)O	839199359	582728937	/nfs/dbraw/zinc/72/89/37/582728937.db2.gz	IXLCTUHHLXTCDS-GHMZBOCLSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@@H]1COCC[N@@H+]1CCC[C@@H](C)O	839199359	582728939	/nfs/dbraw/zinc/72/89/39/582728939.db2.gz	IXLCTUHHLXTCDS-GHMZBOCLSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1CCOCC=C	839198932	582728942	/nfs/dbraw/zinc/72/89/42/582728942.db2.gz	XZJUWYWGACBAEY-NSHDSACASA-N	1	2	195.262	0.523	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1CCOCC=C	839198932	582728944	/nfs/dbraw/zinc/72/89/44/582728944.db2.gz	XZJUWYWGACBAEY-NSHDSACASA-N	1	2	195.262	0.523	10	30		ACEELO
C#C[C@H]1COCC[N@H+]1C[C@@H](O)CCC	839198646	582728952	/nfs/dbraw/zinc/72/89/52/582728952.db2.gz	SUEQUPZHIRJLIC-QWRGUYRKSA-N	1	2	197.278	0.481	10	30		ACEELO
C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CCC	839198646	582728953	/nfs/dbraw/zinc/72/89/53/582728953.db2.gz	SUEQUPZHIRJLIC-QWRGUYRKSA-N	1	2	197.278	0.481	10	30		ACEELO
C#CC[NH+](CC#C)Cc1ccnc(N)c1	839500150	582729126	/nfs/dbraw/zinc/72/91/26/582729126.db2.gz	BNDFWNCKVDNTSU-UHFFFAOYSA-N	1	2	199.257	0.732	10	30		ACEELO
C#CC[NH+](CC#C)[C@H](C)C(=O)N(C)C	839500229	582729258	/nfs/dbraw/zinc/72/92/58/582729258.db2.gz	DELKCZABBIWGRI-SNVBAGLBSA-N	1	2	192.262	0.032	10	30		ACEELO
C#CC[NH+](CC#C)Cc1cccnc1N	839500840	582729328	/nfs/dbraw/zinc/72/93/28/582729328.db2.gz	QUZZILAVCJMSGE-UHFFFAOYSA-N	1	2	199.257	0.732	10	30		ACEELO
C#CC[NH+](CC#C)[C@@H](C)C(=O)N(C)C	839500228	582729588	/nfs/dbraw/zinc/72/95/88/582729588.db2.gz	DELKCZABBIWGRI-JTQLQIEISA-N	1	2	192.262	0.032	10	30		ACEELO
C=CC[N@@H+]1CCO[C@H](C(=O)OCC)C1	741244523	582731476	/nfs/dbraw/zinc/73/14/76/582731476.db2.gz	BFLYIMPZFSSHFZ-VIFPVBQESA-N	1	2	199.250	0.436	10	30		ACEELO
C=CC[N@H+]1CCO[C@H](C(=O)OCC)C1	741244523	582731480	/nfs/dbraw/zinc/73/14/80/582731480.db2.gz	BFLYIMPZFSSHFZ-VIFPVBQESA-N	1	2	199.250	0.436	10	30		ACEELO
C=CC[N@@H+]1CCO[C@@H](C(=O)OCC)C1	741244521	582732194	/nfs/dbraw/zinc/73/21/94/582732194.db2.gz	BFLYIMPZFSSHFZ-SECBINFHSA-N	1	2	199.250	0.436	10	30		ACEELO
C=CC[N@H+]1CCO[C@@H](C(=O)OCC)C1	741244521	582732197	/nfs/dbraw/zinc/73/21/97/582732197.db2.gz	BFLYIMPZFSSHFZ-SECBINFHSA-N	1	2	199.250	0.436	10	30		ACEELO
C=CC[NH+](CC=C)CC(=O)N(C)OC	746505366	582747368	/nfs/dbraw/zinc/74/73/68/582747368.db2.gz	ISDHJVGTOJSEAA-UHFFFAOYSA-N	1	2	198.266	0.680	10	30		ACEELO
C#CC[NH+](CC#C)Cc1cnn(C)c1	752076654	582767920	/nfs/dbraw/zinc/76/79/20/582767920.db2.gz	NPBMPXFYWQBMOK-UHFFFAOYSA-N	1	2	187.246	0.489	10	30		ACEELO
C#CC[NH+](CC#C)CC(=O)NCCC	752074506	582767941	/nfs/dbraw/zinc/76/79/41/582767941.db2.gz	CYGCEECZOKZABO-UHFFFAOYSA-N	1	2	192.262	0.081	10	30		ACEELO
C#CCN(CC#C)Cc1[nH+]ccn1C	752076463	582767962	/nfs/dbraw/zinc/76/79/62/582767962.db2.gz	XEGVFNQMMIWEAF-UHFFFAOYSA-N	1	2	187.246	0.489	10	30		ACEELO
C#CC[NH+](CC#C)CC(=O)N(C)CC	752076950	582767975	/nfs/dbraw/zinc/76/79/75/582767975.db2.gz	SEGZUBITBSHMSV-UHFFFAOYSA-N	1	2	192.262	0.033	10	30		ACEELO
C#CC[NH+](CC#C)Cc1cnc(C)nc1	752302633	582769271	/nfs/dbraw/zinc/76/92/71/582769271.db2.gz	NOCFBPVSIVTFLY-UHFFFAOYSA-N	1	2	199.257	0.853	10	30		ACEELO
C#CCN(CC#C)Cc1c[nH+]cn1C	752302292	582769496	/nfs/dbraw/zinc/76/94/96/582769496.db2.gz	GIGKZPSEHKRUCD-UHFFFAOYSA-N	1	2	187.246	0.489	10	30		ACEELO
C#CC(=O)N(C)CCCn1cc[nH+]c1	754079429	582779586	/nfs/dbraw/zinc/77/95/86/582779586.db2.gz	IEFQWYRTWCPSDC-UHFFFAOYSA-N	1	2	191.234	0.365	10	30		ACEELO
Cc1[nH]c[nH+]c1C=NN[C@@H](C)CC#N	755804276	582788919	/nfs/dbraw/zinc/78/89/19/582788919.db2.gz	LGGHWARRCRKLDW-ZETCQYMHSA-N	1	2	191.238	0.944	10	30		ACEELO
C[C@@H](CC#N)NN=Cc1c[nH+]cn1C	755803178	582789833	/nfs/dbraw/zinc/78/98/33/582789833.db2.gz	FJRSUSBVWHFDGV-QMMMGPOBSA-N	1	2	191.238	0.646	10	30		ACEELO
Cc1[nH]c[nH+]c1C=NN[C@H](C)CC#N	755804274	582789842	/nfs/dbraw/zinc/78/98/42/582789842.db2.gz	LGGHWARRCRKLDW-SSDOTTSWSA-N	1	2	191.238	0.944	10	30		ACEELO
C[C@H](CC#N)NN=Cc1c[nH+]cn1C	755803175	582789937	/nfs/dbraw/zinc/78/99/37/582789937.db2.gz	FJRSUSBVWHFDGV-MRVPVSSYSA-N	1	2	191.238	0.646	10	30		ACEELO
CC#CC[N@@H+]1CCN2C(=O)OC[C@H]2C1	763459047	582818863	/nfs/dbraw/zinc/81/88/63/582818863.db2.gz	GUVAYSORAZTAMS-SECBINFHSA-N	1	2	194.234	0.146	10	30		ACEELO
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C#CC[NH+](CC#C)Cc1nccnc1C	857021491	583260050	/nfs/dbraw/zinc/26/00/50/583260050.db2.gz	VUARKMOHPDTIBO-UHFFFAOYSA-N	1	2	199.257	0.853	10	30		ACEELO
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C(=[NH+]n1ccnn1)[C@@H]1CCCOCC1	857209960	583262100	/nfs/dbraw/zinc/26/21/00/583262100.db2.gz	JRBXKDCNCWSDRJ-SECBINFHSA-N	1	2	194.238	0.929	10	30		ACEELO
C=CC[N@H+](CN1CCC1=O)C1CC1	857233494	583263751	/nfs/dbraw/zinc/26/37/51/583263751.db2.gz	GQSDZLMPGRRQEY-UHFFFAOYSA-N	1	2	180.251	0.827	10	30		ACEELO
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C#CC[N@H+](C)Cc1cncc(OC)n1	859275268	583277701	/nfs/dbraw/zinc/27/77/01/583277701.db2.gz	GFUWYTZDQVSCFG-UHFFFAOYSA-N	1	2	191.234	0.550	10	30		ACEELO
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CC(C)(C=O)c1c[nH+]c[nH]1	201792378	583287920	/nfs/dbraw/zinc/28/79/20/583287920.db2.gz	ZEIKCBHCOSHGAA-UHFFFAOYSA-N	1	2	138.170	0.886	10	30		ACEELO
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C#CCN(CC#C)Cc1[nH]cc(C)[nH+]1	862245908	583296784	/nfs/dbraw/zinc/29/67/84/583296784.db2.gz	BHWDXSIDBLJVPZ-UHFFFAOYSA-N	1	2	187.246	0.787	10	30		ACEELO
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c1cnn([NH+]=C2CCOC2)c1	863165697	583306061	/nfs/dbraw/zinc/30/60/61/583306061.db2.gz	LJDIPUPAMIOEIV-UHFFFAOYSA-N	1	2	151.169	0.508	10	30		ACEELO
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c1cnn([NH+]=C2CCCOC2)c1	863165632	583306330	/nfs/dbraw/zinc/30/63/30/583306330.db2.gz	IMWKVECNPDQXIB-UHFFFAOYSA-N	1	2	165.196	0.898	10	30		ACEELO
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C[C@H]1CC(=[NH+]n2cccn2)CO1	863163992	583306679	/nfs/dbraw/zinc/30/66/79/583306679.db2.gz	VWQILNMBYONRKJ-ZETCQYMHSA-N	1	2	165.196	0.896	10	30		ACEELO
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C#C[C@H](C)N(C)c1nc(C)[nH+]c(N)n1	865731491	583328527	/nfs/dbraw/zinc/32/85/27/583328527.db2.gz	PUFYLIBYQSRNLP-LURJTMIESA-N	1	2	191.238	0.220	10	30		ACEELO
C#C[C@H](C)N(C)c1nc(N)nc(C)[nH+]1	865731491	583328530	/nfs/dbraw/zinc/32/85/30/583328530.db2.gz	PUFYLIBYQSRNLP-LURJTMIESA-N	1	2	191.238	0.220	10	30		ACEELO
C#C[C@@H](C)N(C)c1nc(C)[nH+]c(N)n1	865731492	583328599	/nfs/dbraw/zinc/32/85/99/583328599.db2.gz	PUFYLIBYQSRNLP-ZCFIWIBFSA-N	1	2	191.238	0.220	10	30		ACEELO
C#C[C@@H](C)N(C)c1nc(N)nc(C)[nH+]1	865731492	583328602	/nfs/dbraw/zinc/32/86/02/583328602.db2.gz	PUFYLIBYQSRNLP-ZCFIWIBFSA-N	1	2	191.238	0.220	10	30		ACEELO
C=CCN(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1	867530726	583333353	/nfs/dbraw/zinc/33/33/53/583333353.db2.gz	CACNWAXARQDOJT-QMMMGPOBSA-N	1	2	195.222	0.088	10	30		ACEELO
C=CCN(C)C(=O)[C@H](O)c1c[nH+]c[nH]1	867530725	583333839	/nfs/dbraw/zinc/33/38/39/583333839.db2.gz	CACNWAXARQDOJT-MRVPVSSYSA-N	1	2	195.222	0.088	10	30		ACEELO
C#CC[N@H+]1C[C@H](C)N(C)[C@H](C)C1	123589329	583351891	/nfs/dbraw/zinc/35/18/91/583351891.db2.gz	FRQOIVIINPLENJ-AOOOYVTPSA-N	1	2	166.268	0.644	10	30		ACEELO
C#CC[N@@H+]1C[C@H](C)N(C)[C@H](C)C1	123589329	583351893	/nfs/dbraw/zinc/35/18/93/583351893.db2.gz	FRQOIVIINPLENJ-AOOOYVTPSA-N	1	2	166.268	0.644	10	30		ACEELO
C#CCNC(=O)Cc1[nH]cc(CC)[nH+]1	873821659	583376812	/nfs/dbraw/zinc/37/68/12/583376812.db2.gz	PBLICYGCOUMBNJ-UHFFFAOYSA-N	1	2	191.234	0.264	10	30		ACEELO
C#CCNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1	873821216	583377311	/nfs/dbraw/zinc/37/73/11/583377311.db2.gz	GSUYYFPGOANSEK-HTQZYQBOSA-N	1	2	189.218	0.263	10	30		ACEELO
C#CCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1	873821216	583377315	/nfs/dbraw/zinc/37/73/15/583377315.db2.gz	GSUYYFPGOANSEK-HTQZYQBOSA-N	1	2	189.218	0.263	10	30		ACEELO
C#CC[NH+](CC#C)CCN(C#N)CC	878153886	583406968	/nfs/dbraw/zinc/40/69/68/583406968.db2.gz	XYFLFBDRGUDIPI-UHFFFAOYSA-N	1	2	189.262	0.358	10	30		ACEELO
C#CC[N@H+](C)[C@H](CC=C)C(=O)OC	878501438	583411451	/nfs/dbraw/zinc/41/14/51/583411451.db2.gz	PIXHAJNQIOFDLI-SECBINFHSA-N	1	2	181.235	0.669	10	30		ACEELO
C#CC[N@@H+](C)[C@H](CC=C)C(=O)OC	878501438	583411450	/nfs/dbraw/zinc/41/14/50/583411450.db2.gz	PIXHAJNQIOFDLI-SECBINFHSA-N	1	2	181.235	0.669	10	30		ACEELO
C#CC[N@@H+](C)[C@@H](CC=C)C(=O)OC	878501441	583412165	/nfs/dbraw/zinc/41/21/65/583412165.db2.gz	PIXHAJNQIOFDLI-VIFPVBQESA-N	1	2	181.235	0.669	10	30		ACEELO
C#CC[N@H+](C)[C@@H](CC=C)C(=O)OC	878501441	583412166	/nfs/dbraw/zinc/41/21/66/583412166.db2.gz	PIXHAJNQIOFDLI-VIFPVBQESA-N	1	2	181.235	0.669	10	30		ACEELO
C#CC[N@@H+](CC(C)=O)C1CSC1	878908986	583415384	/nfs/dbraw/zinc/41/53/84/583415384.db2.gz	FRNOMPRPDDUAOP-UHFFFAOYSA-N	1	2	183.276	0.626	10	30		ACEELO
C#CC[N@H+](CC(C)=O)C1CSC1	878908986	583415386	/nfs/dbraw/zinc/41/53/86/583415386.db2.gz	FRNOMPRPDDUAOP-UHFFFAOYSA-N	1	2	183.276	0.626	10	30		ACEELO
C#CC[N@H+]1C2CCC1(C(=O)OC)CC2	879326867	583418188	/nfs/dbraw/zinc/41/81/88/583418188.db2.gz	WHGKLJVTSFMCPO-UHFFFAOYSA-N	1	2	193.246	0.790	10	30		ACEELO
C#CC[N@@H+]1C2CCC1(C(=O)OC)CC2	879326867	583418190	/nfs/dbraw/zinc/41/81/90/583418190.db2.gz	WHGKLJVTSFMCPO-UHFFFAOYSA-N	1	2	193.246	0.790	10	30		ACEELO
C=C(Cl)C[N@H+]1CC[C@@H](O)[C@@H](O)C1	879608580	583422480	/nfs/dbraw/zinc/42/24/80/583422480.db2.gz	LSEBEVPEEQQKKW-SFYZADRCSA-N	1	2	191.658	0.166	10	30		ACEELO
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C#CCC1(O)CC[NH+](CCC#N)CC1	880478245	583433431	/nfs/dbraw/zinc/43/34/31/583433431.db2.gz	YEWMHWBHHCBROL-UHFFFAOYSA-N	1	2	192.262	0.750	10	30		ACEELO
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C#C[C@@H](CO)Nc1cc[nH+]c(CC)n1	884519729	583479528	/nfs/dbraw/zinc/47/95/28/583479528.db2.gz	BFHBTWWAQBCBBP-QMMMGPOBSA-N	1	2	191.234	0.445	10	30		ACEELO
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C#CC[N@@H+](C)Cc1n[nH]cc1C	886166283	583492988	/nfs/dbraw/zinc/49/29/88/583492988.db2.gz	DOHUOAQMYLIDSH-UHFFFAOYSA-N	1	2	163.224	0.783	10	30		ACEELO
C#CC[N@H+](C)Cc1n[nH]cc1C	886166283	583492989	/nfs/dbraw/zinc/49/29/89/583492989.db2.gz	DOHUOAQMYLIDSH-UHFFFAOYSA-N	1	2	163.224	0.783	10	30		ACEELO
C#CC[N@@H+](C)Cc1[nH]ncc1C	886166283	583492991	/nfs/dbraw/zinc/49/29/91/583492991.db2.gz	DOHUOAQMYLIDSH-UHFFFAOYSA-N	1	2	163.224	0.783	10	30		ACEELO
C#CC[N@H+](C)Cc1[nH]ncc1C	886166283	583492994	/nfs/dbraw/zinc/49/29/94/583492994.db2.gz	DOHUOAQMYLIDSH-UHFFFAOYSA-N	1	2	163.224	0.783	10	30		ACEELO
C#CC[C@H]1CC[N@H+](CC#N)C1	886355829	583498574	/nfs/dbraw/zinc/49/85/74/583498574.db2.gz	OMFQMSRGLLQNTE-VIFPVBQESA-N	1	2	148.209	0.855	10	30		ACEELO
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CC#CCNC(=O)Cn1cc[nH+]c1	306489989	491052219	/nfs/dbraw/zinc/05/22/19/491052219.db2.gz	MMFMQOVFENQXRL-UHFFFAOYSA-N	1	2	177.207	0.023	10	30		ACEELO
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C=CC[N@@H+]1CCN(C)C(=O)[C@H]1C	307465729	491062329	/nfs/dbraw/zinc/06/23/29/491062329.db2.gz	AGFMLXQVKSGVKE-MRVPVSSYSA-N	1	2	168.240	0.335	10	30		ACEELO
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C=CCOCC[NH2+]Cc1ccn[nH]1	308129347	491079076	/nfs/dbraw/zinc/07/90/76/491079076.db2.gz	CXRLQWLXHZKUFQ-UHFFFAOYSA-N	1	2	181.239	0.702	10	30		ACEELO
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C=CC[C@H](CO)[NH2+]Cc1ccn[nH]1	308428818	491103732	/nfs/dbraw/zinc/10/37/32/491103732.db2.gz	YPFOSPMPOIORLK-SECBINFHSA-N	1	2	181.239	0.436	10	30		ACEELO
C=CC[C@@H](CO)[NH2+]Cc1ccn[nH]1	308428819	491103668	/nfs/dbraw/zinc/10/36/68/491103668.db2.gz	YPFOSPMPOIORLK-VIFPVBQESA-N	1	2	181.239	0.436	10	30		ACEELO
CC#CCCNC(=O)Cn1cc[nH+]c1	308649977	491116038	/nfs/dbraw/zinc/11/60/38/491116038.db2.gz	JNDXUBFYWFJMNK-UHFFFAOYSA-N	1	2	191.234	0.413	10	30		ACEELO
Cn1c[nH+]cc1C#CCCCO	585144902	491120100	/nfs/dbraw/zinc/12/01/00/491120100.db2.gz	MPTSYHPPZNANIL-UHFFFAOYSA-N	1	2	164.208	0.544	10	30		ACEELO
C=CC[C@H](CO)[NH2+]Cc1cn[nH]c1C	308759543	491118933	/nfs/dbraw/zinc/11/89/33/491118933.db2.gz	XJVTWDCKFJZCBY-SNVBAGLBSA-N	1	2	195.266	0.745	10	30		ACEELO
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COCC[C@H](C)[NH+]1CC(O)(CC#N)C1	1473413503	1188845229	/nfs/dbraw/zinc/84/52/29/1188845229.db2.gz	ASEJAAMOOGZZOR-VIFPVBQESA-N	1	2	198.266	0.372	10	30		ACEELO
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C#CC[N@H+](C)C[C@H](O)C(F)(F)F	379335811	697829024	/nfs/dbraw/zinc/82/90/24/697829024.db2.gz	WIGOMBXKHXJWHL-LURJTMIESA-N	1	2	181.157	0.475	10	30		ACEELO
C#CC[N@@H+](C)C[C@@H](O)C(F)(F)F	379335812	697829105	/nfs/dbraw/zinc/82/91/05/697829105.db2.gz	WIGOMBXKHXJWHL-ZCFIWIBFSA-N	1	2	181.157	0.475	10	30		ACEELO
C#CC[N@H+](C)C[C@@H](O)C(F)(F)F	379335812	697829107	/nfs/dbraw/zinc/82/91/07/697829107.db2.gz	WIGOMBXKHXJWHL-ZCFIWIBFSA-N	1	2	181.157	0.475	10	30		ACEELO
C#CCCNC(=O)Cn1cc[nH+]c1	379346052	697833209	/nfs/dbraw/zinc/83/32/09/697833209.db2.gz	DWIDSCXBVRNFDE-UHFFFAOYSA-N	1	2	177.207	0.023	10	30		ACEELO
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C#CC[NH+](CC#C)CC(OC)OC	379381893	697857660	/nfs/dbraw/zinc/85/76/60/697857660.db2.gz	DIGLURQNMQBCRO-UHFFFAOYSA-N	1	2	181.235	0.174	10	30		ACEELO
C#CCC[NH2+]C(C)(C)C(=O)OCC	379418798	697894018	/nfs/dbraw/zinc/89/40/18/697894018.db2.gz	WSPDNHSPLAMODZ-UHFFFAOYSA-N	1	2	183.251	0.941	10	30		ACEELO
C#CCCCNC(=O)Cn1cc[nH+]c1	379592527	697903012	/nfs/dbraw/zinc/90/30/12/697903012.db2.gz	YYYBMXDFLFMNMN-UHFFFAOYSA-N	1	2	191.234	0.413	10	30		ACEELO
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N#CC1(C[NH2+]Cc2cncnc2)CC1	379621004	697906129	/nfs/dbraw/zinc/90/61/29/697906129.db2.gz	FIPVARMSTYIBOB-UHFFFAOYSA-N	1	2	188.234	0.870	10	30		ACEELO
C#CC[N@@H+](CC)[C@@H](C(=O)OC)C1CC1	382498892	697924499	/nfs/dbraw/zinc/92/44/99/697924499.db2.gz	NCVCKJQRFFGJKA-SNVBAGLBSA-N	1	2	195.262	0.893	10	30		ACEELO
C#CC[N@H+](CC)[C@@H](C(=O)OC)C1CC1	382498892	697924502	/nfs/dbraw/zinc/92/45/02/697924502.db2.gz	NCVCKJQRFFGJKA-SNVBAGLBSA-N	1	2	195.262	0.893	10	30		ACEELO
C#CC[N@@H+](CC)[C@H](C(=O)OC)C1CC1	382498891	697924871	/nfs/dbraw/zinc/92/48/71/697924871.db2.gz	NCVCKJQRFFGJKA-JTQLQIEISA-N	1	2	195.262	0.893	10	30		ACEELO
C#CC[N@H+](CC)[C@H](C(=O)OC)C1CC1	382498891	697924874	/nfs/dbraw/zinc/92/48/74/697924874.db2.gz	NCVCKJQRFFGJKA-JTQLQIEISA-N	1	2	195.262	0.893	10	30		ACEELO
C=CC[N@@H+](C)CN1C[C@H](C)CC1=O	388580199	697973814	/nfs/dbraw/zinc/97/38/14/697973814.db2.gz	DRDFUOOFBPHCIS-SECBINFHSA-N	1	2	182.267	0.930	10	30		ACEELO
C=CC[N@H+](C)CN1C[C@H](C)CC1=O	388580199	697973817	/nfs/dbraw/zinc/97/38/17/697973817.db2.gz	DRDFUOOFBPHCIS-SECBINFHSA-N	1	2	182.267	0.930	10	30		ACEELO
C=CC[N@@H+](C)CN1C[C@@H](C)CC1=O	388580201	697974552	/nfs/dbraw/zinc/97/45/52/697974552.db2.gz	DRDFUOOFBPHCIS-VIFPVBQESA-N	1	2	182.267	0.930	10	30		ACEELO
C=CC[N@H+](C)CN1C[C@@H](C)CC1=O	388580201	697974554	/nfs/dbraw/zinc/97/45/54/697974554.db2.gz	DRDFUOOFBPHCIS-VIFPVBQESA-N	1	2	182.267	0.930	10	30		ACEELO
CC[C@@H](CC#N)[NH2+]CC(=O)N(C)OC	397529663	698039054	/nfs/dbraw/zinc/03/90/54/698039054.db2.gz	YYMDMLFJGCWPMI-QMMMGPOBSA-N	1	2	199.254	0.288	10	30		ACEELO
CC[C@H](CC#N)[NH2+]CC(=O)N(C)OC	397529661	698039185	/nfs/dbraw/zinc/03/91/85/698039185.db2.gz	YYMDMLFJGCWPMI-MRVPVSSYSA-N	1	2	199.254	0.288	10	30		ACEELO
C(#Cc1cn[nH]c1)Cn1cc[nH+]c1	585145522	698044725	/nfs/dbraw/zinc/04/47/25/698044725.db2.gz	ZMWZHOPNPCJCDW-UHFFFAOYSA-N	1	2	172.191	0.658	10	30		ACEELO
C#CC[N@H+]1CC[C@](C)(C#N)C1	606243890	698045399	/nfs/dbraw/zinc/04/53/99/698045399.db2.gz	VJFIIFHJWXCFRD-SECBINFHSA-N	1	2	148.209	0.855	10	30		ACEELO
C#CC[N@@H+]1CC[C@](C)(C#N)C1	606243890	698045406	/nfs/dbraw/zinc/04/54/06/698045406.db2.gz	VJFIIFHJWXCFRD-SECBINFHSA-N	1	2	148.209	0.855	10	30		ACEELO
C#CC[N@H+]1CC[C@@](C)(C#N)C1	606243891	698045437	/nfs/dbraw/zinc/04/54/37/698045437.db2.gz	VJFIIFHJWXCFRD-VIFPVBQESA-N	1	2	148.209	0.855	10	30		ACEELO
C#CC[N@@H+]1CC[C@@](C)(C#N)C1	606243891	698045443	/nfs/dbraw/zinc/04/54/43/698045443.db2.gz	VJFIIFHJWXCFRD-VIFPVBQESA-N	1	2	148.209	0.855	10	30		ACEELO
CC1(C)CC(=O)NCC[N@@H+]1CCC#N	606269589	698050538	/nfs/dbraw/zinc/05/05/38/698050538.db2.gz	LZJRDCBLDBQGTI-UHFFFAOYSA-N	1	2	195.266	0.501	10	30		ACEELO
CC1(C)CC(=O)NCC[N@H+]1CCC#N	606269589	698050542	/nfs/dbraw/zinc/05/05/42/698050542.db2.gz	LZJRDCBLDBQGTI-UHFFFAOYSA-N	1	2	195.266	0.501	10	30		ACEELO
C=CCNC(=O)C[C@H]([NH3+])C(F)F	724712592	698076607	/nfs/dbraw/zinc/07/66/07/698076607.db2.gz	OMNDKHPRHASNKX-YFKPBYRVSA-N	1	2	178.182	0.271	10	30		ACEELO
C=CCNC(=O)C[C@@H]([NH3+])C(F)F	724712591	698076709	/nfs/dbraw/zinc/07/67/09/698076709.db2.gz	OMNDKHPRHASNKX-RXMQYKEDSA-N	1	2	178.182	0.271	10	30		ACEELO
CC(=O)OC1CC[NH+](CCC#N)CC1	753189127	698084548	/nfs/dbraw/zinc/08/45/48/698084548.db2.gz	AMCGHVGKZAWHSZ-UHFFFAOYSA-N	1	2	196.250	0.928	10	30		ACEELO
C#CCC[N@@H+]1CCN(C2CC2)C(=O)C1	760843845	698088655	/nfs/dbraw/zinc/08/86/55/698088655.db2.gz	QUBKLJHPBSUQFC-UHFFFAOYSA-N	1	2	192.262	0.316	10	30		ACEELO
C#CCC[N@H+]1CCN(C2CC2)C(=O)C1	760843845	698088660	/nfs/dbraw/zinc/08/86/60/698088660.db2.gz	QUBKLJHPBSUQFC-UHFFFAOYSA-N	1	2	192.262	0.316	10	30		ACEELO
C#C[C@H](CO)[NH2+]C[C@@H](C#N)CCC#N	843103504	698120710	/nfs/dbraw/zinc/12/07/10/698120710.db2.gz	AOTZYPVOZFWKPQ-NXEZZACHSA-N	1	2	191.234	0.014	10	30		ACEELO
C#C[C@@H](CO)[NH2+]C[C@@H](C#N)CCC#N	843103509	698120493	/nfs/dbraw/zinc/12/04/93/698120493.db2.gz	AOTZYPVOZFWKPQ-ZJUUUORDSA-N	1	2	191.234	0.014	10	30		ACEELO
C#C[C@@H](CO)[NH2+]C[C@H](C#N)CCC#N	843103506	698120542	/nfs/dbraw/zinc/12/05/42/698120542.db2.gz	AOTZYPVOZFWKPQ-UWVGGRQHSA-N	1	2	191.234	0.014	10	30		ACEELO
C#C[C@H](CO)[NH2+]C[C@H](C#N)CCC#N	843103507	698120687	/nfs/dbraw/zinc/12/06/87/698120687.db2.gz	AOTZYPVOZFWKPQ-VHSXEESVSA-N	1	2	191.234	0.014	10	30		ACEELO
C#CCCC[NH+]1CC(O)(C#C)C1	934448173	698185915	/nfs/dbraw/zinc/18/59/15/698185915.db2.gz	HGMHSEIZWZTGKC-UHFFFAOYSA-N	1	2	163.220	0.080	10	30		ACEELO
C=CC[C@H]1CC[N@H+]1Cc1cnn(C)n1	934463131	698186912	/nfs/dbraw/zinc/18/69/12/698186912.db2.gz	GODLWLXUQDTXFR-JTQLQIEISA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@H]1CC[N@@H+]1Cc1cnn(C)n1	934463131	698186916	/nfs/dbraw/zinc/18/69/16/698186916.db2.gz	GODLWLXUQDTXFR-JTQLQIEISA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@@H]1CC[N@H+]1Cc1cnn(C)n1	934463132	698187116	/nfs/dbraw/zinc/18/71/16/698187116.db2.gz	GODLWLXUQDTXFR-SNVBAGLBSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@@H]1CC[N@@H+]1Cc1cnn(C)n1	934463132	698187117	/nfs/dbraw/zinc/18/71/17/698187117.db2.gz	GODLWLXUQDTXFR-SNVBAGLBSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@@H]1CC[N@@H+]1CCc1cnn[nH]1	934464417	698187494	/nfs/dbraw/zinc/18/74/94/698187494.db2.gz	NWUYZUXDFYEZBZ-SNVBAGLBSA-N	1	2	192.266	0.998	10	30		ACEELO
C=CC[C@@H]1CC[N@H+]1CCc1cnn[nH]1	934464417	698187496	/nfs/dbraw/zinc/18/74/96/698187496.db2.gz	NWUYZUXDFYEZBZ-SNVBAGLBSA-N	1	2	192.266	0.998	10	30		ACEELO
C=CC[C@@H]1CC[N@H+]1Cc1ncnn1C	934465932	698187596	/nfs/dbraw/zinc/18/75/96/698187596.db2.gz	PKCAUJXGEXHWFY-SECBINFHSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@@H]1CC[N@@H+]1Cc1ncnn1C	934465932	698187597	/nfs/dbraw/zinc/18/75/97/698187597.db2.gz	PKCAUJXGEXHWFY-SECBINFHSA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@H]1CC[N@@H+]1CCc1cnn[nH]1	934464416	698187681	/nfs/dbraw/zinc/18/76/81/698187681.db2.gz	NWUYZUXDFYEZBZ-JTQLQIEISA-N	1	2	192.266	0.998	10	30		ACEELO
C=CC[C@H]1CC[N@H+]1CCc1cnn[nH]1	934464416	698187683	/nfs/dbraw/zinc/18/76/83/698187683.db2.gz	NWUYZUXDFYEZBZ-JTQLQIEISA-N	1	2	192.266	0.998	10	30		ACEELO
C=CC[C@H]1CC[N@H+]1Cc1ncnn1C	934465934	698187779	/nfs/dbraw/zinc/18/77/79/698187779.db2.gz	PKCAUJXGEXHWFY-VIFPVBQESA-N	1	2	192.266	0.966	10	30		ACEELO
C=CC[C@H]1CC[N@@H+]1Cc1ncnn1C	934465934	698187781	/nfs/dbraw/zinc/18/77/81/698187781.db2.gz	PKCAUJXGEXHWFY-VIFPVBQESA-N	1	2	192.266	0.966	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1c1ccccc1	39115231	132190666	/nfs/dbraw/zinc/19/06/66/132190666.db2.gz	UXDJYDVZTKFIBR-LLVKDONJSA-N	1	2	187.246	0.988	10	30		ACEELO
N#C[C@H]1C[NH2+]CCN1c1ccccc1	39115230	132190835	/nfs/dbraw/zinc/19/08/35/132190835.db2.gz	UXDJYDVZTKFIBR-NSHDSACASA-N	1	2	187.246	0.988	10	30		ACEELO
Cc1ccc(NC(N)=[NH+]N)cc1	6070782	343012371	/nfs/dbraw/zinc/01/23/71/343012371.db2.gz	HRQJDIGJKMSVMO-UHFFFAOYSA-N	1	2	164.212	0.405	10	30		ACEELO
Cc1cccc(NC(N)=[NH+]N)c1	6071546	343012450	/nfs/dbraw/zinc/01/24/50/343012450.db2.gz	QMRFBLPZZOJDDZ-UHFFFAOYSA-N	1	2	164.212	0.405	10	30		ACEELO
CN(CCC#N)C(=O)Cn1cc[nH+]c1	34652624	343124072	/nfs/dbraw/zinc/12/40/72/343124072.db2.gz	MPHCZNJGJZIQSF-UHFFFAOYSA-N	1	2	192.222	0.255	10	30		ACEELO
CCC[N@H+](C)CC#N	37098404	343159694	/nfs/dbraw/zinc/15/96/94/343159694.db2.gz	SGGFBBZDYKCDSE-UHFFFAOYSA-N	1	2	112.176	0.852	10	30		ACEELO
CCC[N@@H+](C)CC#N	37098404	343159695	/nfs/dbraw/zinc/15/96/95/343159695.db2.gz	SGGFBBZDYKCDSE-UHFFFAOYSA-N	1	2	112.176	0.852	10	30		ACEELO
C[N@@H+](CC(N)=O)[C@H]1CCC[C@@H]1C#N	37268494	343164895	/nfs/dbraw/zinc/16/48/95/343164895.db2.gz	ODLZPMOXRUYKEP-SFYZADRCSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H]1CC[NH2+][C@H](C#N)C1	38391869	343188353	/nfs/dbraw/zinc/18/83/53/343188353.db2.gz	YDHDNRCXNGNUKM-BQBZGAKWSA-N	1	2	124.187	0.898	10	30		ACEELO
C=CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1	41392716	343234887	/nfs/dbraw/zinc/23/48/87/343234887.db2.gz	CKQCRUQXLNPZOV-MRVPVSSYSA-N	1	2	189.280	0.291	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@H]1CCCOC1	43515140	343253613	/nfs/dbraw/zinc/25/36/13/343253613.db2.gz	XAPPNLVWYVVREH-RKDXNWHRSA-N	1	2	168.240	0.915	10	30		ACEELO
CC[C@@H](C#N)[N@@H+]1CCC[C@@H]1CO	43556454	343255160	/nfs/dbraw/zinc/25/51/60/343255160.db2.gz	ILLZOJRJYLXDFH-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](C#N)[NH+]1CCC(CO)CC1	43556210	343255288	/nfs/dbraw/zinc/25/52/88/343255288.db2.gz	HXFLFCAJSXSBDD-SNVBAGLBSA-N	1	2	182.267	0.993	10	30		ACEELO
CC#CC[N@H+](CCC)CC(=O)OC	51666315	343291306	/nfs/dbraw/zinc/29/13/06/343291306.db2.gz	DFQRXEPGEJJILT-UHFFFAOYSA-N	1	2	183.251	0.895	10	30		ACEELO
Cc1nnc(SC[C@@](C)([NH3+])C#N)o1	51038718	343288304	/nfs/dbraw/zinc/28/83/04/343288304.db2.gz	LWDMLMCMTRHFBU-ZETCQYMHSA-N	1	2	198.251	0.711	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@H](CCO)C1	51916284	343295784	/nfs/dbraw/zinc/29/57/84/343295784.db2.gz	ODSPMXRQBXFVLV-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@H](CCO)C1	51916284	343295786	/nfs/dbraw/zinc/29/57/86/343295786.db2.gz	ODSPMXRQBXFVLV-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[NH+](C)[C@@H](C#N)C1CCOCC1	52179616	343301703	/nfs/dbraw/zinc/30/17/03/343301703.db2.gz	QVEVNKVZLWRXBD-VIFPVBQESA-N	1	2	168.240	0.867	10	30		ACEELO
Cc1cc(SC[C@H]([NH3+])C#N)n(C)n1	52311714	343305848	/nfs/dbraw/zinc/30/58/48/343305848.db2.gz	MHTYXNUFTXGCRE-SSDOTTSWSA-N	1	2	196.279	0.672	10	30		ACEELO
N#CC[N@H+]1CCC[C@H]1CCCO	52759556	343307154	/nfs/dbraw/zinc/30/71/54/343307154.db2.gz	OQRHRTHXLYLHIL-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
CN(CC(F)(F)F)/C(N)=[NH+]/O	52833860	343309690	/nfs/dbraw/zinc/30/96/90/343309690.db2.gz	HFGXENSZBYIORL-UHFFFAOYSA-N	1	2	171.122	0.184	10	30		ACEELO
COCc1cccc(N/C(N)=[NH+]/O)c1	52834477	343310586	/nfs/dbraw/zinc/31/05/86/343310586.db2.gz	AAGMEPBMUUDABH-UHFFFAOYSA-N	1	2	195.222	0.949	10	30		ACEELO
CNC(=O)[C@H](C)[N@@H+]1CCCC[C@@H]1C=O	54238108	343320565	/nfs/dbraw/zinc/32/05/65/343320565.db2.gz	WMFIPDDGIIINJS-DTWKUNHWSA-N	1	2	198.266	0.174	10	30		ACEELO
CNC(=O)[C@H](C)[N@H+]1CCCC[C@@H]1C=O	54238108	343320567	/nfs/dbraw/zinc/32/05/67/343320567.db2.gz	WMFIPDDGIIINJS-DTWKUNHWSA-N	1	2	198.266	0.174	10	30		ACEELO
O=C[C@@H]1CCC[N@H+](Cc2ncno2)C1	54237191	343320655	/nfs/dbraw/zinc/32/06/55/343320655.db2.gz	LRVUMLRRGHACNX-MRVPVSSYSA-N	1	2	195.222	0.481	10	30		ACEELO
O=C[C@@H]1CCC[N@@H+](Cc2ncno2)C1	54237191	343320656	/nfs/dbraw/zinc/32/06/56/343320656.db2.gz	LRVUMLRRGHACNX-MRVPVSSYSA-N	1	2	195.222	0.481	10	30		ACEELO
CN(C)[C@H](C#N)C[NH+](C)C	59566094	343345785	/nfs/dbraw/zinc/34/57/85/343345785.db2.gz	GNYXICWTTHKPNU-SSDOTTSWSA-N	1	2	141.218	0.002	10	30		ACEELO
CN(C)[C@@H](C#N)C[NH+](C)C	59566096	343345788	/nfs/dbraw/zinc/34/57/88/343345788.db2.gz	GNYXICWTTHKPNU-ZETCQYMHSA-N	1	2	141.218	0.002	10	30		ACEELO
N#C[C@]1(NC2CC2)CC[N@H+](C2CC2)C1	61990859	343368735	/nfs/dbraw/zinc/36/87/35/343368735.db2.gz	MBOKALSYORQUCU-LLVKDONJSA-N	1	2	191.278	0.869	10	30		ACEELO
CC[C@H](CC#N)[N@H+]1CCNC(=O)CC1	62100438	343370760	/nfs/dbraw/zinc/37/07/60/343370760.db2.gz	ZSIFQDBEPHSQSU-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
C[C@H](C#N)N1CCn2cc[nH+]c2C1	62251860	343373429	/nfs/dbraw/zinc/37/34/29/343373429.db2.gz	GZNPZOUPZQXWNE-MRVPVSSYSA-N	1	2	176.223	0.611	10	30		ACEELO
Cc1cc(C)n(CC[C@H]([NH3+])C#N)n1	62440092	343373886	/nfs/dbraw/zinc/37/38/86/343373886.db2.gz	DSFRGAZAOWUZRJ-VIFPVBQESA-N	1	2	178.239	0.741	10	30		ACEELO
Cn1cc[nH+]c1CC=O	69030033	343422863	/nfs/dbraw/zinc/42/28/63/343422863.db2.gz	ZKRNAYCDUUVDFG-UHFFFAOYSA-N	1	2	124.143	0.162	10	30		ACEELO
COCC[N@H+](CCC#N)[C@@H]1CCOC1	69622609	343427206	/nfs/dbraw/zinc/42/72/06/343427206.db2.gz	AIIQCYNYJRGTFF-SNVBAGLBSA-N	1	2	198.266	0.637	10	30		ACEELO
COCC[N@@H+](CCC#N)[C@@H]1CCOC1	69622609	343427207	/nfs/dbraw/zinc/42/72/07/343427207.db2.gz	AIIQCYNYJRGTFF-SNVBAGLBSA-N	1	2	198.266	0.637	10	30		ACEELO
CO[C@@H]1CCC[C@@H](/C(N)=[NH+]/O)C1	69848385	343447465	/nfs/dbraw/zinc/44/74/65/343447465.db2.gz	URXBNLCECOIITH-RNFRBKRXSA-N	1	2	172.228	0.938	10	30		ACEELO
CC[C@]([NH3+])(C#N)COC	70624627	343506979	/nfs/dbraw/zinc/50/69/79/343506979.db2.gz	XLINLXPLPRECAT-LURJTMIESA-N	1	2	128.175	0.264	10	30		ACEELO
Cc1ccnn1CC[C@@H]([NH3+])C#N	70629911	343509225	/nfs/dbraw/zinc/50/92/25/343509225.db2.gz	QVRAFUVAIZFASB-MRVPVSSYSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccnn1C[C@H]([NH3+])C#N	70629918	343509237	/nfs/dbraw/zinc/50/92/37/343509237.db2.gz	BASLDGQUFQYZSA-SSDOTTSWSA-N	1	2	150.185	0.042	10	30		ACEELO
Cc1ccn(C[C@@](C)([NH3+])C#N)n1	70629837	343509249	/nfs/dbraw/zinc/50/92/49/343509249.db2.gz	UZHMCGUIPOFDGT-QMMMGPOBSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccn(C[C@](C)([NH3+])C#N)n1	70629836	343509252	/nfs/dbraw/zinc/50/92/52/343509252.db2.gz	UZHMCGUIPOFDGT-MRVPVSSYSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccnn1CC[C@H]([NH3+])C#N	70629910	343509261	/nfs/dbraw/zinc/50/92/61/343509261.db2.gz	QVRAFUVAIZFASB-QMMMGPOBSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccn(C[C@H]([NH3+])C#N)n1	70629854	343509263	/nfs/dbraw/zinc/50/92/63/343509263.db2.gz	WAARFJGCISJLAF-SSDOTTSWSA-N	1	2	150.185	0.042	10	30		ACEELO
Cc1nn(C[C@@H]([NH3+])C#N)cc1Cl	70630494	343509697	/nfs/dbraw/zinc/50/96/97/343509697.db2.gz	IXNUGXBDYUTXHI-LURJTMIESA-N	1	2	184.630	0.696	10	30		ACEELO
Cn1cc[nH+]c1CCC=O	70739025	343528047	/nfs/dbraw/zinc/52/80/47/343528047.db2.gz	BQPVFXGECPJIOG-UHFFFAOYSA-N	1	2	138.170	0.552	10	30		ACEELO
Cc1[nH+]cn2ccnc(C#N)c12	89195425	343672267	/nfs/dbraw/zinc/67/22/67/343672267.db2.gz	FSZBVHSCQGWZAR-UHFFFAOYSA-N	1	2	158.164	0.909	10	30		ACEELO
CC(C)N[C@]1(C#N)C[C@@H](C)[N@H+](C)C1	127111351	343804282	/nfs/dbraw/zinc/80/42/82/343804282.db2.gz	WNALKDVNYPAAIR-ZJUUUORDSA-N	1	2	181.283	0.971	10	30		ACEELO
CC(C)N[C@]1(C#N)C[C@@H](C)[N@@H+](C)C1	127111351	343804283	/nfs/dbraw/zinc/80/42/83/343804283.db2.gz	WNALKDVNYPAAIR-ZJUUUORDSA-N	1	2	181.283	0.971	10	30		ACEELO
CC(C)N[C@@]1(C#N)C[C@H](C)[N@@H+](C)C1	127111998	343804364	/nfs/dbraw/zinc/80/43/64/343804364.db2.gz	WNALKDVNYPAAIR-VHSXEESVSA-N	1	2	181.283	0.971	10	30		ACEELO
C=CCN[C@]1(C#N)C[C@@H](C)[N@@H+](C)C1	127169590	343806100	/nfs/dbraw/zinc/80/61/00/343806100.db2.gz	ZMGWCDNCMJXXAG-ZJUUUORDSA-N	1	2	179.267	0.748	10	30		ACEELO
C=CCN[C@]1(C#N)C[C@@H](C)[N@H+](C)C1	127169590	343806102	/nfs/dbraw/zinc/80/61/02/343806102.db2.gz	ZMGWCDNCMJXXAG-ZJUUUORDSA-N	1	2	179.267	0.748	10	30		ACEELO
C#CCN(C)c1cccc(CO)[nH+]1	130626273	343871663	/nfs/dbraw/zinc/87/16/63/343871663.db2.gz	XVUOFCXGXJLJQW-UHFFFAOYSA-N	1	2	176.219	0.643	10	30		ACEELO
C#CCN(C)c1cc(CO)cc[nH+]1	130627563	343871670	/nfs/dbraw/zinc/87/16/70/343871670.db2.gz	CYFKBIJKGGLFBL-UHFFFAOYSA-N	1	2	176.219	0.643	10	30		ACEELO
C#CC(=O)Nc1ccc(N)[nH+]c1	61680425	166012571	/nfs/dbraw/zinc/01/25/71/166012571.db2.gz	FYMXCCJFEDEPQZ-UHFFFAOYSA-N	1	2	161.164	0.236	10	30		ACEELO
C#CC(C)(C)N1CNC(SC)=[NH+]C1	150738	166013071	/nfs/dbraw/zinc/01/30/71/166013071.db2.gz	FJQVFFDVRPDOKD-UHFFFAOYSA-N	1	2	197.307	0.937	10	30		ACEELO
C#CC1CCN([NH3+])CC1	72231476	166013971	/nfs/dbraw/zinc/01/39/71/166013971.db2.gz	LBHBNMKXUONBFK-UHFFFAOYSA-N	1	2	124.187	0.205	10	30		ACEELO
C#CC(N(C)C)[NH+](C)C	39077507	166014073	/nfs/dbraw/zinc/01/40/73/166014073.db2.gz	URJJZELCCJCVTH-UHFFFAOYSA-N	1	2	126.203	0.069	10	30		ACEELO
C#CC[N@@H+](C)CC(=O)N1CCCC1	42226778	166017084	/nfs/dbraw/zinc/01/70/84/166017084.db2.gz	CUBMYPZIMUZFIY-UHFFFAOYSA-N	1	2	180.251	0.174	10	30		ACEELO
C#CC[N@H+](C)CC(=O)N1CCCC1	42226778	166017086	/nfs/dbraw/zinc/01/70/86/166017086.db2.gz	CUBMYPZIMUZFIY-UHFFFAOYSA-N	1	2	180.251	0.174	10	30		ACEELO
C#CC[N@@H+](CC)CC(=O)OCC	49948279	166017530	/nfs/dbraw/zinc/01/75/30/166017530.db2.gz	CWAJCXCQJJAYFP-UHFFFAOYSA-N	1	2	169.224	0.505	10	30		ACEELO
C#CC[N@H+](CC)CC(=O)OCC	49948279	166017532	/nfs/dbraw/zinc/01/75/32/166017532.db2.gz	CWAJCXCQJJAYFP-UHFFFAOYSA-N	1	2	169.224	0.505	10	30		ACEELO
C#CC[N@@H+](C)C[C@@H](C)C#N	42324573	166018222	/nfs/dbraw/zinc/01/82/22/166018222.db2.gz	ZNAYBBMFCOTZHZ-QMMMGPOBSA-N	1	2	136.198	0.711	10	30		ACEELO
C#CC[N@H+](C)C[C@@H](C)C#N	42324573	166018225	/nfs/dbraw/zinc/01/82/25/166018225.db2.gz	ZNAYBBMFCOTZHZ-QMMMGPOBSA-N	1	2	136.198	0.711	10	30		ACEELO
C#CC[N@@H+](CC)CC(=O)OC	49947949	166018420	/nfs/dbraw/zinc/01/84/20/166018420.db2.gz	DETNYZSBTCGDQC-UHFFFAOYSA-N	1	2	155.197	0.115	10	30		ACEELO
C#CC[N@H+](CC)CC(=O)OC	49947949	166018421	/nfs/dbraw/zinc/01/84/21/166018421.db2.gz	DETNYZSBTCGDQC-UHFFFAOYSA-N	1	2	155.197	0.115	10	30		ACEELO
C#CC[N@H+](CC)CCC#N	42324995	166018469	/nfs/dbraw/zinc/01/84/69/166018469.db2.gz	KJUVHJBFQXDONR-UHFFFAOYSA-N	1	2	136.198	0.855	10	30		ACEELO
C#CC[N@@H+](CC)CCC#N	42324995	166018470	/nfs/dbraw/zinc/01/84/70/166018470.db2.gz	KJUVHJBFQXDONR-UHFFFAOYSA-N	1	2	136.198	0.855	10	30		ACEELO
C#CC[N@@H+](C)C[C@H](C)C#N	42324570	166018753	/nfs/dbraw/zinc/01/87/53/166018753.db2.gz	ZNAYBBMFCOTZHZ-MRVPVSSYSA-N	1	2	136.198	0.711	10	30		ACEELO
C#CC[N@H+](C)C[C@H](C)C#N	42324570	166018756	/nfs/dbraw/zinc/01/87/56/166018756.db2.gz	ZNAYBBMFCOTZHZ-MRVPVSSYSA-N	1	2	136.198	0.711	10	30		ACEELO
C#CC[N@@H+]1CCC(=O)[C@H](C)C1	49693758	166019997	/nfs/dbraw/zinc/01/99/97/166019997.db2.gz	BYUNPBRUIRBDPY-MRVPVSSYSA-N	1	2	151.209	0.531	10	30		ACEELO
C#CC[N@H+]1CCC(=O)[C@H](C)C1	49693758	166020000	/nfs/dbraw/zinc/02/00/00/166020000.db2.gz	BYUNPBRUIRBDPY-MRVPVSSYSA-N	1	2	151.209	0.531	10	30		ACEELO
C#CC[N@@H+]1CCC(=O)[C@@H](C)C1	49693759	166020074	/nfs/dbraw/zinc/02/00/74/166020074.db2.gz	BYUNPBRUIRBDPY-QMMMGPOBSA-N	1	2	151.209	0.531	10	30		ACEELO
C#CC[N@H+]1CCC(=O)[C@@H](C)C1	49693759	166020075	/nfs/dbraw/zinc/02/00/75/166020075.db2.gz	BYUNPBRUIRBDPY-QMMMGPOBSA-N	1	2	151.209	0.531	10	30		ACEELO
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CCNC(=O)C[N@@H+](CC)[C@H](C)CC#N	42369186	167233939	/nfs/dbraw/zinc/23/39/39/167233939.db2.gz	CPOIMIDSJWOENF-SECBINFHSA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)C[N@H+](CC)[C@@H](C)CC#N	42369184	167235156	/nfs/dbraw/zinc/23/51/56/167235156.db2.gz	CPOIMIDSJWOENF-VIFPVBQESA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)C[N@@H+](CC)[C@@H](C)CC#N	42369184	167235163	/nfs/dbraw/zinc/23/51/63/167235163.db2.gz	CPOIMIDSJWOENF-VIFPVBQESA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)[C@@H](C)[N@H+](CC)CCC#N	42454406	167246082	/nfs/dbraw/zinc/24/60/82/167246082.db2.gz	NYNCYZICZWUCTI-SECBINFHSA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)[C@@H](C)[N@@H+](CC)CCC#N	42454406	167246083	/nfs/dbraw/zinc/24/60/83/167246083.db2.gz	NYNCYZICZWUCTI-SECBINFHSA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)[C@@H](C)[NH2+]CCC#N	42213590	167247378	/nfs/dbraw/zinc/24/73/78/167247378.db2.gz	DJESUDWTDVUTSH-SSDOTTSWSA-N	1	2	169.228	0.014	10	30		ACEELO
CCNC(=O)[C@H](C)[NH2+]CCC#N	42213593	167248685	/nfs/dbraw/zinc/24/86/85/167248685.db2.gz	DJESUDWTDVUTSH-ZETCQYMHSA-N	1	2	169.228	0.014	10	30		ACEELO
CCNC(=O)[C@H](C)[N@H+](CC)CCC#N	42454407	167250023	/nfs/dbraw/zinc/25/00/23/167250023.db2.gz	NYNCYZICZWUCTI-VIFPVBQESA-N	1	2	197.282	0.747	10	30		ACEELO
CCNC(=O)[C@H](C)[N@@H+](CC)CCC#N	42454407	167250025	/nfs/dbraw/zinc/25/00/25/167250025.db2.gz	NYNCYZICZWUCTI-VIFPVBQESA-N	1	2	197.282	0.747	10	30		ACEELO
CC[NH2+]C1(C#N)CCN(C(C)=O)CC1	20178288	167254412	/nfs/dbraw/zinc/25/44/12/167254412.db2.gz	JDJVPLSSPLXHEW-UHFFFAOYSA-N	1	2	195.266	0.501	10	30		ACEELO
CC[NH2+]C1(C#N)CCOCC1	36305015	167256500	/nfs/dbraw/zinc/25/65/00/167256500.db2.gz	LODQCNVDAUFZIT-UHFFFAOYSA-N	1	2	154.213	0.669	10	30		ACEELO
CC[NH2+][C@@H](C#N)[C@H]1CCOC1	34939481	167279743	/nfs/dbraw/zinc/27/97/43/167279743.db2.gz	URDINQHDDAXMFI-YUMQZZPRSA-N	1	2	154.213	0.525	10	30		ACEELO
CC[NH2+][C@@H](C#N)[C@@H]1CCOC1	34939479	167280315	/nfs/dbraw/zinc/28/03/15/167280315.db2.gz	URDINQHDDAXMFI-SFYZADRCSA-N	1	2	154.213	0.525	10	30		ACEELO
CCN[C@@H](C#N)C[NH+]1CCCCC1	45307441	167280738	/nfs/dbraw/zinc/28/07/38/167280738.db2.gz	BJGPDZKVPFDYKP-JTQLQIEISA-N	1	2	181.283	0.974	10	30		ACEELO
CCN[C@@H](C#N)C[N@@H+]1CCC[C@@H]1C	45282796	167281060	/nfs/dbraw/zinc/28/10/60/167281060.db2.gz	GYUFGGOKNMHAOK-UWVGGRQHSA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@@H](C#N)C[N@H+]1CCC[C@@H]1C	45282796	167281061	/nfs/dbraw/zinc/28/10/61/167281061.db2.gz	GYUFGGOKNMHAOK-UWVGGRQHSA-N	1	2	181.283	0.972	10	30		ACEELO
CC[NH2+][C@@H](C#N)C1CC1	41047331	167281162	/nfs/dbraw/zinc/28/11/62/167281162.db2.gz	MNEUSOLVHGLUFL-ZETCQYMHSA-N	1	2	124.187	0.898	10	30		ACEELO
CCN[C@@H](C#N)C[N@H+](C)C(C)C	45307374	167281246	/nfs/dbraw/zinc/28/12/46/167281246.db2.gz	PMYNXDNCKTWFKB-VIFPVBQESA-N	1	2	169.272	0.828	10	30		ACEELO
CCN[C@@H](C#N)C[N@@H+](C)C(C)C	45307374	167281247	/nfs/dbraw/zinc/28/12/47/167281247.db2.gz	PMYNXDNCKTWFKB-VIFPVBQESA-N	1	2	169.272	0.828	10	30		ACEELO
CCN[C@@H](C#N)C[N@H+](C)CC1CC1	45312735	167281860	/nfs/dbraw/zinc/28/18/60/167281860.db2.gz	ACYSQUUHOSYWEY-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CCN[C@@H](C#N)C[N@@H+](C)CC1CC1	45312735	167281864	/nfs/dbraw/zinc/28/18/64/167281864.db2.gz	ACYSQUUHOSYWEY-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CCN[C@@H](C#N)C[NH+]1CCCC1	45306625	167282130	/nfs/dbraw/zinc/28/21/30/167282130.db2.gz	GLPHRQQHOHOIIW-VIFPVBQESA-N	1	2	167.256	0.584	10	30		ACEELO
CCN[C@@H](C#N)Cn1cc[nH+]c1	45321468	167282510	/nfs/dbraw/zinc/28/25/10/167282510.db2.gz	JOFZAANAGUNXAW-QMMMGPOBSA-N	1	2	164.212	0.385	10	30		ACEELO
CC[NH2+][C@@H](C#N)C1CCOCC1	52178694	167282535	/nfs/dbraw/zinc/28/25/35/167282535.db2.gz	HRHJUXZJWGPRPL-VIFPVBQESA-N	1	2	168.240	0.915	10	30		ACEELO
CCN[C@@]1(C#N)CC[N@H+](C)C1	61990845	167292758	/nfs/dbraw/zinc/29/27/58/167292758.db2.gz	ZYXGRXHLMCMPRO-MRVPVSSYSA-N	1	2	153.229	0.194	10	30		ACEELO
CCN[C@@]1(C#N)CC[N@@H+](C)C1	61990845	167292762	/nfs/dbraw/zinc/29/27/62/167292762.db2.gz	ZYXGRXHLMCMPRO-MRVPVSSYSA-N	1	2	153.229	0.194	10	30		ACEELO
CC[NH2+][C@H](C#N)C1CC1	41047332	167292850	/nfs/dbraw/zinc/29/28/50/167292850.db2.gz	MNEUSOLVHGLUFL-SSDOTTSWSA-N	1	2	124.187	0.898	10	30		ACEELO
CCN[C@@](C)(C#N)C[N@H+](C)C1CC1	45175874	167293184	/nfs/dbraw/zinc/29/31/84/167293184.db2.gz	RJPMSLNBWBXPPG-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@@](C)(C#N)C[N@@H+](C)C1CC1	45175874	167293187	/nfs/dbraw/zinc/29/31/87/167293187.db2.gz	RJPMSLNBWBXPPG-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
CC[NH2+][C@H](C#N)[C@@H]1CCOC1	34939480	167293291	/nfs/dbraw/zinc/29/32/91/167293291.db2.gz	URDINQHDDAXMFI-HTQZYQBOSA-N	1	2	154.213	0.525	10	30		ACEELO
CC[NH2+][C@@](C)(C#N)CCn1cncn1	45206935	167293692	/nfs/dbraw/zinc/29/36/92/167293692.db2.gz	QFJRPGQDAPRKTC-SECBINFHSA-N	1	2	193.254	0.560	10	30		ACEELO
CC[NH2+][C@H](C#N)[C@H]1CCOC1	34939482	167293779	/nfs/dbraw/zinc/29/37/79/167293779.db2.gz	URDINQHDDAXMFI-JGVFFNPUSA-N	1	2	154.213	0.525	10	30		ACEELO
CCN[C@@]1(C#N)CC[N@@H+](C2CC2)C1	61990847	167294102	/nfs/dbraw/zinc/29/41/02/167294102.db2.gz	ZOSIHAAZZHCJAF-SNVBAGLBSA-N	1	2	179.267	0.726	10	30		ACEELO
CCN[C@@]1(C#N)CC[N@H+](C2CC2)C1	61990847	167294105	/nfs/dbraw/zinc/29/41/05/167294105.db2.gz	ZOSIHAAZZHCJAF-SNVBAGLBSA-N	1	2	179.267	0.726	10	30		ACEELO
CC[NH2+][C@H](C#N)C1CCOCC1	52178695	167294261	/nfs/dbraw/zinc/29/42/61/167294261.db2.gz	HRHJUXZJWGPRPL-SECBINFHSA-N	1	2	168.240	0.915	10	30		ACEELO
CCN[C@@]1(C#N)CC[N@@H+](C(C)C)C1	45659079	167294504	/nfs/dbraw/zinc/29/45/04/167294504.db2.gz	QNFCNGPHEAQTFN-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@@]1(C#N)CC[N@H+](C(C)C)C1	45659079	167294506	/nfs/dbraw/zinc/29/45/06/167294506.db2.gz	QNFCNGPHEAQTFN-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@H](C#N)C[N@H+](C)C(C)C	45307372	167294512	/nfs/dbraw/zinc/29/45/12/167294512.db2.gz	PMYNXDNCKTWFKB-SECBINFHSA-N	1	2	169.272	0.828	10	30		ACEELO
CCN[C@H](C#N)C[N@@H+](C)C(C)C	45307372	167294515	/nfs/dbraw/zinc/29/45/15/167294515.db2.gz	PMYNXDNCKTWFKB-SECBINFHSA-N	1	2	169.272	0.828	10	30		ACEELO
CCN[C@H](C#N)C[N@H+](C)CC1CC1	45312733	167294649	/nfs/dbraw/zinc/29/46/49/167294649.db2.gz	ACYSQUUHOSYWEY-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CCN[C@H](C#N)C[N@@H+](C)CC1CC1	45312733	167294652	/nfs/dbraw/zinc/29/46/52/167294652.db2.gz	ACYSQUUHOSYWEY-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CC[NH2+][C@@](C)(C#N)CCOC	45043777	167294874	/nfs/dbraw/zinc/29/48/74/167294874.db2.gz	QCCKIDGGOFPWFH-MRVPVSSYSA-N	1	2	156.229	0.915	10	30		ACEELO
CCN[C@H](C#N)C[N@@H+]1CCC[C@@H]1C	45282794	167294958	/nfs/dbraw/zinc/29/49/58/167294958.db2.gz	GYUFGGOKNMHAOK-VHSXEESVSA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@H](C#N)C[N@H+]1CCC[C@@H]1C	45282794	167294961	/nfs/dbraw/zinc/29/49/61/167294961.db2.gz	GYUFGGOKNMHAOK-VHSXEESVSA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@@](C)(C#N)C[NH+]1CCCC1	45175190	167294990	/nfs/dbraw/zinc/29/49/90/167294990.db2.gz	SUMUDSGLOBWSCD-JTQLQIEISA-N	1	2	181.283	0.974	10	30		ACEELO
CCN[C@@](C)(C#N)C[N@H+](C)CC	45175850	167295023	/nfs/dbraw/zinc/29/50/23/167295023.db2.gz	KQRKRNRHKODWCN-VIFPVBQESA-N	1	2	169.272	0.830	10	30		ACEELO
CCN[C@@](C)(C#N)C[N@@H+](C)CC	45175850	167295026	/nfs/dbraw/zinc/29/50/26/167295026.db2.gz	KQRKRNRHKODWCN-VIFPVBQESA-N	1	2	169.272	0.830	10	30		ACEELO
CCN[C@H](C#N)Cn1cc[nH+]c1	45321465	167295110	/nfs/dbraw/zinc/29/51/10/167295110.db2.gz	JOFZAANAGUNXAW-MRVPVSSYSA-N	1	2	164.212	0.385	10	30		ACEELO
CCN[C@]1(C#N)CC[N@@H+](C2CC2)C1	61990846	167303370	/nfs/dbraw/zinc/30/33/70/167303370.db2.gz	ZOSIHAAZZHCJAF-JTQLQIEISA-N	1	2	179.267	0.726	10	30		ACEELO
CCN[C@]1(C#N)CC[N@H+](C2CC2)C1	61990846	167303373	/nfs/dbraw/zinc/30/33/73/167303373.db2.gz	ZOSIHAAZZHCJAF-JTQLQIEISA-N	1	2	179.267	0.726	10	30		ACEELO
CCN[C@](C)(C#N)C[N@H+](C)C1CC1	45175872	167303406	/nfs/dbraw/zinc/30/34/06/167303406.db2.gz	RJPMSLNBWBXPPG-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@](C)(C#N)C[N@@H+](C)C1CC1	45175872	167303409	/nfs/dbraw/zinc/30/34/09/167303409.db2.gz	RJPMSLNBWBXPPG-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
CC[NH2+][C@](C)(C#N)CCn1cncn1	45206934	167303603	/nfs/dbraw/zinc/30/36/03/167303603.db2.gz	QFJRPGQDAPRKTC-VIFPVBQESA-N	1	2	193.254	0.560	10	30		ACEELO
CCN[C@](C)(C#N)C[N@H+](C)CC	45175848	167303970	/nfs/dbraw/zinc/30/39/70/167303970.db2.gz	KQRKRNRHKODWCN-SECBINFHSA-N	1	2	169.272	0.830	10	30		ACEELO
CCN[C@](C)(C#N)C[N@@H+](C)CC	45175848	167303972	/nfs/dbraw/zinc/30/39/72/167303972.db2.gz	KQRKRNRHKODWCN-SECBINFHSA-N	1	2	169.272	0.830	10	30		ACEELO
CC[NH2+][C@](C)(C#N)CCOC	45043775	167304499	/nfs/dbraw/zinc/30/44/99/167304499.db2.gz	QCCKIDGGOFPWFH-QMMMGPOBSA-N	1	2	156.229	0.915	10	30		ACEELO
CCN[C@]1(C#N)CC[N@H+](C)C1	61990844	167304770	/nfs/dbraw/zinc/30/47/70/167304770.db2.gz	ZYXGRXHLMCMPRO-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
CCN[C@]1(C#N)CC[N@@H+](C)C1	61990844	167304772	/nfs/dbraw/zinc/30/47/72/167304772.db2.gz	ZYXGRXHLMCMPRO-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
CCN[C@](C)(C#N)C[NH+]1CCCC1	45175189	167304994	/nfs/dbraw/zinc/30/49/94/167304994.db2.gz	SUMUDSGLOBWSCD-SNVBAGLBSA-N	1	2	181.283	0.974	10	30		ACEELO
CCN[C@]1(C#N)CC[N@@H+](C(C)C)C1	45659077	167305016	/nfs/dbraw/zinc/30/50/16/167305016.db2.gz	QNFCNGPHEAQTFN-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
CCN[C@]1(C#N)CC[N@H+](C(C)C)C1	45659077	167305018	/nfs/dbraw/zinc/30/50/18/167305018.db2.gz	QNFCNGPHEAQTFN-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
CCOC(=O)C[NH2+]CCCCC#N	49578423	167336050	/nfs/dbraw/zinc/33/60/50/167336050.db2.gz	LFKVDSOHAOGQMP-UHFFFAOYSA-N	1	2	184.239	0.833	10	30		ACEELO
CCOC(=O)N1CCC([NH3+])(C#N)CC1	39084459	167339588	/nfs/dbraw/zinc/33/95/88/167339588.db2.gz	ZPHWSWVROJVQKL-UHFFFAOYSA-N	1	2	197.238	0.460	10	30		ACEELO
CCOC(=O)[C@@H]([NH3+])CCC#N	39057853	167348531	/nfs/dbraw/zinc/34/85/31/167348531.db2.gz	ASILPPKRZQUBAH-LURJTMIESA-N	1	2	156.185	0.181	10	30		ACEELO
CCOC1CC[NH+](C[C@@H](N)C#N)CC1	45312963	167382538	/nfs/dbraw/zinc/38/25/38/167382538.db2.gz	LTGNIIYXXZRLOA-VIFPVBQESA-N	1	2	197.282	0.338	10	30		ACEELO
CCOC1CC[NH+](C[C@H](N)C#N)CC1	45312959	167382838	/nfs/dbraw/zinc/38/28/38/167382838.db2.gz	LTGNIIYXXZRLOA-SECBINFHSA-N	1	2	197.282	0.338	10	30		ACEELO
CCOCCC[NH2+][C@@H](C)C#N	43514533	167385780	/nfs/dbraw/zinc/38/57/80/167385780.db2.gz	KBFBIALJPSYNCC-QMMMGPOBSA-N	1	2	156.229	0.915	10	30		ACEELO
CCOCCCC/C(N)=[NH+]\O	49580371	167386077	/nfs/dbraw/zinc/38/60/77/167386077.db2.gz	LDEODDONOCMKPZ-UHFFFAOYSA-N	1	2	160.217	0.940	10	30		ACEELO
CCOCCC[NH2+][C@H](C)C#N	43514534	167386525	/nfs/dbraw/zinc/38/65/25/167386525.db2.gz	KBFBIALJPSYNCC-MRVPVSSYSA-N	1	2	156.229	0.915	10	30		ACEELO
CCOCCOC[C@](C)([NH3+])C#N	45208030	167392391	/nfs/dbraw/zinc/39/23/91/167392391.db2.gz	GHLMDEZGBMRRRT-MRVPVSSYSA-N	1	2	172.228	0.280	10	30		ACEELO
CCOCCOCCC/C(N)=[NH+]/O	19432500	167392457	/nfs/dbraw/zinc/39/24/57/167392457.db2.gz	WQLYXFHEDGWQON-UHFFFAOYSA-N	1	2	190.243	0.566	10	30		ACEELO
CCOCCOC[C@@](C)([NH3+])C#N	45208031	167392902	/nfs/dbraw/zinc/39/29/02/167392902.db2.gz	GHLMDEZGBMRRRT-QMMMGPOBSA-N	1	2	172.228	0.280	10	30		ACEELO
CCOCC[C@H]([NH3+])C#N	62444585	167393364	/nfs/dbraw/zinc/39/33/64/167393364.db2.gz	QXYUUEVGNTWKLM-LURJTMIESA-N	1	2	128.175	0.264	10	30		ACEELO
CCOCC[C@](C)(C#N)[NH2+]C	45209453	167393472	/nfs/dbraw/zinc/39/34/72/167393472.db2.gz	UNJQHLUPHHFETE-MRVPVSSYSA-N	1	2	156.229	0.915	10	30		ACEELO
CCOCC[C@@H]([NH3+])C#N	62444587	167394562	/nfs/dbraw/zinc/39/45/62/167394562.db2.gz	QXYUUEVGNTWKLM-ZCFIWIBFSA-N	1	2	128.175	0.264	10	30		ACEELO
CCOCC[C@@](C)(C#N)[NH2+]C	45209451	167394807	/nfs/dbraw/zinc/39/48/07/167394807.db2.gz	UNJQHLUPHHFETE-QMMMGPOBSA-N	1	2	156.229	0.915	10	30		ACEELO
CCOC[C@@](C)([NH3+])C#N	45209372	167397868	/nfs/dbraw/zinc/39/78/68/167397868.db2.gz	XSLUNJLCPYKQRU-LURJTMIESA-N	1	2	128.175	0.264	10	30		ACEELO
CC[C@@H](C#N)[NH2+]CCCC(N)=O	43540286	167444050	/nfs/dbraw/zinc/44/40/50/167444050.db2.gz	HAFZTQGHXYBANK-ZETCQYMHSA-N	1	2	169.228	0.144	10	30		ACEELO
CC[C@H](C=O)[NH+]1CCOCC1	75543087	167637468	/nfs/dbraw/zinc/63/74/68/167637468.db2.gz	YVWYQRLLUSZQNG-MRVPVSSYSA-N	1	2	157.213	0.296	10	30		ACEELO
CN(CC(F)(F)F)C[C@@](C)([NH3+])C#N	45176579	167865463	/nfs/dbraw/zinc/86/54/63/167865463.db2.gz	WYLDRDOEBVBCOP-LURJTMIESA-N	1	2	195.188	0.721	10	30		ACEELO
CN([NH3+])CC(C)(C)S	39278065	167891723	/nfs/dbraw/zinc/89/17/23/167891723.db2.gz	YQPCQZXBHKQSSU-UHFFFAOYSA-N	1	2	134.248	0.500	10	30		ACEELO
CN[C@@H](C#N)C[N@H+](C)C(C)C	45307370	168027839	/nfs/dbraw/zinc/02/78/39/168027839.db2.gz	LJCBCPIACNGQOD-QMMMGPOBSA-N	1	2	155.245	0.438	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+](C)C(C)C	45307370	168027841	/nfs/dbraw/zinc/02/78/41/168027841.db2.gz	LJCBCPIACNGQOD-QMMMGPOBSA-N	1	2	155.245	0.438	10	30		ACEELO
C[NH2+][C@@H](C#N)[C@H]1CCOC1	26515348	168028334	/nfs/dbraw/zinc/02/83/34/168028334.db2.gz	LEFWCAFTDXWGPS-BQBZGAKWSA-N	1	2	140.186	0.134	10	30		ACEELO
C[NH2+][C@@H](C#N)CCn1cc(C)cn1	62440289	168028352	/nfs/dbraw/zinc/02/83/52/168028352.db2.gz	QOXKHWNLXPKFPV-SECBINFHSA-N	1	2	178.239	0.693	10	30		ACEELO
CN[C@@H](C#N)C[N@H+](C)C1CCOCC1	45311769	168028406	/nfs/dbraw/zinc/02/84/06/168028406.db2.gz	DHVLTUWTKFEHFO-VIFPVBQESA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+](C)C1CCOCC1	45311769	168028408	/nfs/dbraw/zinc/02/84/08/168028408.db2.gz	DHVLTUWTKFEHFO-VIFPVBQESA-N	1	2	197.282	0.209	10	30		ACEELO
C[NH2+][C@@H](C#N)[C@@H]1CCOC1	26515344	168028456	/nfs/dbraw/zinc/02/84/56/168028456.db2.gz	LEFWCAFTDXWGPS-RQJHMYQMSA-N	1	2	140.186	0.134	10	30		ACEELO
CN[C@@H](C#N)C[NH+]1CCC(C)CC1	45306551	168028486	/nfs/dbraw/zinc/02/84/86/168028486.db2.gz	ODOCIOOGKHYGOU-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@@H](C#N)CCn1cc[nH+]c1	62439996	168028638	/nfs/dbraw/zinc/02/86/38/168028638.db2.gz	QYFSFGLKXWUDRD-MRVPVSSYSA-N	1	2	164.212	0.385	10	30		ACEELO
C[NH2+][C@@H](C#N)C1CCOCC1	52178690	168028733	/nfs/dbraw/zinc/02/87/33/168028733.db2.gz	WBHPJDSFFVJTJY-QMMMGPOBSA-N	1	2	154.213	0.525	10	30		ACEELO
CN[C@@H](C#N)C[NH+]1CCCCC1	45307437	168028799	/nfs/dbraw/zinc/02/87/99/168028799.db2.gz	RXBAEKHVJBRCSU-VIFPVBQESA-N	1	2	167.256	0.584	10	30		ACEELO
CN[C@@H](C#N)C[NH+]1CCCCCC1	45307232	168028853	/nfs/dbraw/zinc/02/88/53/168028853.db2.gz	ZTVZAIIDCDJXGS-JTQLQIEISA-N	1	2	181.283	0.974	10	30		ACEELO
C[NH2+][C@@H](C#N)CCn1cccn1	62440157	168028952	/nfs/dbraw/zinc/02/89/52/168028952.db2.gz	PEHPDUZUDKUFJT-MRVPVSSYSA-N	1	2	164.212	0.385	10	30		ACEELO
C[NH2+][C@@H](C#N)CCCCO	71973281	168028961	/nfs/dbraw/zinc/02/89/61/168028961.db2.gz	RRNUHTJCWHTTID-SSDOTTSWSA-N	1	2	142.202	0.261	10	30		ACEELO
CN[C@@H](C#N)C[N@H+](C)CC1CC1	45312730	168028979	/nfs/dbraw/zinc/02/89/79/168028979.db2.gz	VNBQJVDPWFKUQE-VIFPVBQESA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+](C)CC1CC1	45312730	168028980	/nfs/dbraw/zinc/02/89/80/168028980.db2.gz	VNBQJVDPWFKUQE-VIFPVBQESA-N	1	2	167.256	0.440	10	30		ACEELO
C[NH2+][C@@H](C#N)CCn1nc(C)nc1C	62440560	168028987	/nfs/dbraw/zinc/02/89/87/168028987.db2.gz	ALUUMNWUYMIRFA-SECBINFHSA-N	1	2	193.254	0.397	10	30		ACEELO
C[NH2+][C@@H](C#N)C(C)C	34627044	168029035	/nfs/dbraw/zinc/02/90/35/168029035.db2.gz	LHZPNEANLZZZHS-LURJTMIESA-N	1	2	112.176	0.754	10	30		ACEELO
C[NH2+][C@@H](C#N)CCOC	62444522	168029059	/nfs/dbraw/zinc/02/90/59/168029059.db2.gz	FNDMEJVONDTFDT-ZCFIWIBFSA-N	1	2	128.175	0.134	10	30		ACEELO
CN[C@@H](C#N)C[NH+]1CCCC1	45306621	168029125	/nfs/dbraw/zinc/02/91/25/168029125.db2.gz	REPXVOAZIKLMGT-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
C[NH2+][C@@H](C#N)CCSC	37472223	168029130	/nfs/dbraw/zinc/02/91/30/168029130.db2.gz	CWXQYKQKPVTFDM-ZCFIWIBFSA-N	1	2	144.243	0.851	10	30		ACEELO
C[C@@H]1OCC[C@H]1[N@H+](C)C[C@](C)(N)C#N	134755952	343949265	/nfs/dbraw/zinc/94/92/65/343949265.db2.gz	FXCBEPKPJWBKSK-IVZWLZJFSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@@H]1OCC[C@H]1[N@@H+](C)C[C@](C)(N)C#N	134755952	343949266	/nfs/dbraw/zinc/94/92/66/343949266.db2.gz	FXCBEPKPJWBKSK-IVZWLZJFSA-N	1	2	197.282	0.337	10	30		ACEELO
CN[C@@](C)(C#N)Cn1cc[nH+]c1	45183598	168044571	/nfs/dbraw/zinc/04/45/71/168044571.db2.gz	ICCZXJHNKGOKHS-QMMMGPOBSA-N	1	2	164.212	0.385	10	30		ACEELO
CN[C@@]1(C#N)CC[N@@H+](C2CC2)C1	61990843	168044573	/nfs/dbraw/zinc/04/45/73/168044573.db2.gz	XUEDOJUWEBVNRJ-SECBINFHSA-N	1	2	165.240	0.336	10	30		ACEELO
CN[C@@]1(C#N)CC[N@H+](C2CC2)C1	61990843	168044574	/nfs/dbraw/zinc/04/45/74/168044574.db2.gz	XUEDOJUWEBVNRJ-SECBINFHSA-N	1	2	165.240	0.336	10	30		ACEELO
CN[C@@]1(C#N)CC[N@@H+](C(C)C)C1	45659075	168044641	/nfs/dbraw/zinc/04/46/41/168044641.db2.gz	LONSBLGLKGPOKH-SECBINFHSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@@]1(C#N)CC[N@H+](C(C)C)C1	45659075	168044642	/nfs/dbraw/zinc/04/46/42/168044642.db2.gz	LONSBLGLKGPOKH-SECBINFHSA-N	1	2	167.256	0.582	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCn1cncn1	45206932	168044672	/nfs/dbraw/zinc/04/46/72/168044672.db2.gz	QZQNKAZRKWYAGQ-MRVPVSSYSA-N	1	2	179.227	0.170	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCn1cccn1	45206896	168044748	/nfs/dbraw/zinc/04/47/48/168044748.db2.gz	AABXFSHXYJWVCJ-SECBINFHSA-N	1	2	178.239	0.775	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCOCCOC	45208448	168044843	/nfs/dbraw/zinc/04/48/43/168044843.db2.gz	OJZJYPQGOSXSPC-SECBINFHSA-N	1	2	186.255	0.541	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCCOC	45326671	168044853	/nfs/dbraw/zinc/04/48/53/168044853.db2.gz	DZNATVGIPBCWRP-MRVPVSSYSA-N	1	2	156.229	0.915	10	30		ACEELO
CN[C@@](C)(C#N)CC[NH+]1CCOCC1	45178922	168045017	/nfs/dbraw/zinc/04/50/17/168045017.db2.gz	MFKVHRYPBASOBF-SNVBAGLBSA-N	1	2	197.282	0.210	10	30		ACEELO
CN[C@@](C)(C#N)C[N@H+](C)CC1CC1	45176631	168045152	/nfs/dbraw/zinc/04/51/52/168045152.db2.gz	GXQQLNKPCNBGSR-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@@](C)(C#N)C[N@@H+](C)CC1CC1	45176631	168045158	/nfs/dbraw/zinc/04/51/58/168045158.db2.gz	GXQQLNKPCNBGSR-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@@](C)(C#N)C[N@H+](C)C1CC1	45175868	168045379	/nfs/dbraw/zinc/04/53/79/168045379.db2.gz	KDURWNRVQSZZSE-VIFPVBQESA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@@](C)(C#N)C[N@@H+](C)C1CC1	45175868	168045382	/nfs/dbraw/zinc/04/53/82/168045382.db2.gz	KDURWNRVQSZZSE-VIFPVBQESA-N	1	2	167.256	0.582	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCOC	45043771	168045968	/nfs/dbraw/zinc/04/59/68/168045968.db2.gz	YBOABIXZMXPKRD-SSDOTTSWSA-N	1	2	142.202	0.525	10	30		ACEELO
CN[C@@](C)(C#N)C[NH+]1CCCC1	45175185	168046006	/nfs/dbraw/zinc/04/60/06/168046006.db2.gz	MNFSBWQOZDLDEP-VIFPVBQESA-N	1	2	167.256	0.584	10	30		ACEELO
CN[C@@](C)(C#N)C[NH+](C)C	45175665	168046135	/nfs/dbraw/zinc/04/61/35/168046135.db2.gz	DXDQNULPIFONAC-ZETCQYMHSA-N	1	2	141.218	0.050	10	30		ACEELO
CN[C@@](C)(C#N)C[N@H+](C)C(C)C	45175436	168046167	/nfs/dbraw/zinc/04/61/67/168046167.db2.gz	GXXUCFGEJKHQMW-VIFPVBQESA-N	1	2	169.272	0.828	10	30		ACEELO
CN[C@@](C)(C#N)C[N@@H+](C)C(C)C	45175436	168046168	/nfs/dbraw/zinc/04/61/68/168046168.db2.gz	GXXUCFGEJKHQMW-VIFPVBQESA-N	1	2	169.272	0.828	10	30		ACEELO
C[NH2+][C@@](C)(C#N)CCSCCO	45216650	168046247	/nfs/dbraw/zinc/04/62/47/168046247.db2.gz	NUITUWGUILNIMH-MRVPVSSYSA-N	1	2	188.296	0.604	10	30		ACEELO
CN[C@@](C)(C#N)C[NH+]1CCCCC1	45175457	168046351	/nfs/dbraw/zinc/04/63/51/168046351.db2.gz	XKBUXQQQGXOSFX-JTQLQIEISA-N	1	2	181.283	0.974	10	30		ACEELO
CN[C@H](C#N)CC[N@@H+]1CCO[C@H](C)C1	62369034	168046481	/nfs/dbraw/zinc/04/64/81/168046481.db2.gz	KPEXZPIEUHHJCY-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)CC[N@H+]1CCO[C@H](C)C1	62369034	168046483	/nfs/dbraw/zinc/04/64/83/168046483.db2.gz	KPEXZPIEUHHJCY-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCCC[C@H]1C	45306830	168046505	/nfs/dbraw/zinc/04/65/05/168046505.db2.gz	QJTGWYDDRUWFSU-NXEZZACHSA-N	1	2	181.283	0.972	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCCC[C@H]1C	45306830	168046507	/nfs/dbraw/zinc/04/65/07/168046507.db2.gz	QJTGWYDDRUWFSU-NXEZZACHSA-N	1	2	181.283	0.972	10	30		ACEELO
CN[C@H](C#N)C[NH+]1CCCCC1	45307436	168046570	/nfs/dbraw/zinc/04/65/70/168046570.db2.gz	RXBAEKHVJBRCSU-SECBINFHSA-N	1	2	167.256	0.584	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCC[C@H](C)C1	45307164	168046624	/nfs/dbraw/zinc/04/66/24/168046624.db2.gz	QFVNMAOYJCYCDU-VHSXEESVSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCC[C@H](C)C1	45307164	168046626	/nfs/dbraw/zinc/04/66/26/168046626.db2.gz	QFVNMAOYJCYCDU-VHSXEESVSA-N	1	2	181.283	0.830	10	30		ACEELO
C[NH2+][C@H](C#N)[C@@H]1CCOC1	26515346	168046746	/nfs/dbraw/zinc/04/67/46/168046746.db2.gz	LEFWCAFTDXWGPS-RNFRBKRXSA-N	1	2	140.186	0.134	10	30		ACEELO
C[NH2+][C@H](C#N)CCn1cc(C)cn1	62440288	168046835	/nfs/dbraw/zinc/04/68/35/168046835.db2.gz	QOXKHWNLXPKFPV-VIFPVBQESA-N	1	2	178.239	0.693	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)[C@@H](C)C1CC1	45311181	168046850	/nfs/dbraw/zinc/04/68/50/168046850.db2.gz	IMDFKPJSSIYJQN-WCBMZHEXSA-N	1	2	181.283	0.828	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)[C@@H](C)C1CC1	45311181	168046852	/nfs/dbraw/zinc/04/68/52/168046852.db2.gz	IMDFKPJSSIYJQN-WCBMZHEXSA-N	1	2	181.283	0.828	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)CC1CC1	45312727	168046861	/nfs/dbraw/zinc/04/68/61/168046861.db2.gz	VNBQJVDPWFKUQE-SECBINFHSA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)CC1CC1	45312727	168046862	/nfs/dbraw/zinc/04/68/62/168046862.db2.gz	VNBQJVDPWFKUQE-SECBINFHSA-N	1	2	167.256	0.440	10	30		ACEELO
C[NH2+][C@H](C#N)[C@H]1CCOC1	26515349	168046866	/nfs/dbraw/zinc/04/68/66/168046866.db2.gz	LEFWCAFTDXWGPS-NKWVEPMBSA-N	1	2	140.186	0.134	10	30		ACEELO
C[NH2+][C@H](C#N)C(C)C	34627043	168046907	/nfs/dbraw/zinc/04/69/07/168046907.db2.gz	LHZPNEANLZZZHS-ZCFIWIBFSA-N	1	2	112.176	0.754	10	30		ACEELO
CN[C@H](C#N)CC[N@@H+]1CCOC[C@H]1C	62434663	168046979	/nfs/dbraw/zinc/04/69/79/168046979.db2.gz	PRNQTRNBGYGVRT-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)CC[N@H+]1CCOC[C@H]1C	62434663	168046980	/nfs/dbraw/zinc/04/69/80/168046980.db2.gz	PRNQTRNBGYGVRT-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)CCn1cc[nH+]c1	62439995	168047023	/nfs/dbraw/zinc/04/70/23/168047023.db2.gz	QYFSFGLKXWUDRD-QMMMGPOBSA-N	1	2	164.212	0.385	10	30		ACEELO
C[NH2+][C@H](C#N)C1CCOCC1	52178692	168047029	/nfs/dbraw/zinc/04/70/29/168047029.db2.gz	WBHPJDSFFVJTJY-MRVPVSSYSA-N	1	2	154.213	0.525	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)C(C)C	45307368	168047139	/nfs/dbraw/zinc/04/71/39/168047139.db2.gz	LJCBCPIACNGQOD-MRVPVSSYSA-N	1	2	155.245	0.438	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)C(C)C	45307368	168047141	/nfs/dbraw/zinc/04/71/41/168047141.db2.gz	LJCBCPIACNGQOD-MRVPVSSYSA-N	1	2	155.245	0.438	10	30		ACEELO
CN[C@H](C#N)C[N@H+](C)C1CCOCC1	45311765	168047290	/nfs/dbraw/zinc/04/72/90/168047290.db2.gz	DHVLTUWTKFEHFO-SECBINFHSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)C[N@@H+](C)C1CCOCC1	45311765	168047292	/nfs/dbraw/zinc/04/72/92/168047292.db2.gz	DHVLTUWTKFEHFO-SECBINFHSA-N	1	2	197.282	0.209	10	30		ACEELO
C[NH2+][C@H](C#N)CCn1cccn1	62440155	168047315	/nfs/dbraw/zinc/04/73/15/168047315.db2.gz	PEHPDUZUDKUFJT-QMMMGPOBSA-N	1	2	164.212	0.385	10	30		ACEELO
CN[C@H](C#N)C[NH+]1CCCC1	45306619	168047320	/nfs/dbraw/zinc/04/73/20/168047320.db2.gz	REPXVOAZIKLMGT-MRVPVSSYSA-N	1	2	153.229	0.194	10	30		ACEELO
CN[C@H](C#N)CC[N@@H+]1CCO[C@@H](C)C1	62369035	168047334	/nfs/dbraw/zinc/04/73/34/168047334.db2.gz	KPEXZPIEUHHJCY-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)CC[N@H+]1CCO[C@@H](C)C1	62369035	168047335	/nfs/dbraw/zinc/04/73/35/168047335.db2.gz	KPEXZPIEUHHJCY-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CC[C@@H](C)C1	45313168	168047415	/nfs/dbraw/zinc/04/74/15/168047415.db2.gz	UFUNNFCGCRJBDF-RKDXNWHRSA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CC[C@@H](C)C1	45313168	168047418	/nfs/dbraw/zinc/04/74/18/168047418.db2.gz	UFUNNFCGCRJBDF-RKDXNWHRSA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@H](C#N)CC[N@@H+]1CCOC[C@@H]1C	62434667	168047503	/nfs/dbraw/zinc/04/75/03/168047503.db2.gz	PRNQTRNBGYGVRT-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)CC[N@H+]1CCOC[C@@H]1C	62434667	168047504	/nfs/dbraw/zinc/04/75/04/168047504.db2.gz	PRNQTRNBGYGVRT-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCCC[C@@H]1C	45306832	168047507	/nfs/dbraw/zinc/04/75/07/168047507.db2.gz	QJTGWYDDRUWFSU-VHSXEESVSA-N	1	2	181.283	0.972	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCCC[C@@H]1C	45306832	168047509	/nfs/dbraw/zinc/04/75/09/168047509.db2.gz	QJTGWYDDRUWFSU-VHSXEESVSA-N	1	2	181.283	0.972	10	30		ACEELO
CN[C@H](C#N)C[NH+]1CCC(C)CC1	45306549	168047551	/nfs/dbraw/zinc/04/75/51/168047551.db2.gz	ODOCIOOGKHYGOU-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCC[C@H]1C	45282789	168047598	/nfs/dbraw/zinc/04/75/98/168047598.db2.gz	SIENKJPMTZJJTG-RKDXNWHRSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCC[C@H]1C	45282789	168047599	/nfs/dbraw/zinc/04/75/99/168047599.db2.gz	SIENKJPMTZJJTG-RKDXNWHRSA-N	1	2	167.256	0.582	10	30		ACEELO
C[NH2+][C@H](C#N)CCCCO	71973279	168047643	/nfs/dbraw/zinc/04/76/43/168047643.db2.gz	RRNUHTJCWHTTID-ZETCQYMHSA-N	1	2	142.202	0.261	10	30		ACEELO
CN[C@H](C#N)C[NH+]1CCCCCC1	45307230	168047681	/nfs/dbraw/zinc/04/76/81/168047681.db2.gz	ZTVZAIIDCDJXGS-SNVBAGLBSA-N	1	2	181.283	0.974	10	30		ACEELO
C[NH2+][C@H](C#N)CCSC	37472222	168047690	/nfs/dbraw/zinc/04/76/90/168047690.db2.gz	CWXQYKQKPVTFDM-LURJTMIESA-N	1	2	144.243	0.851	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCC[C@@H]1C	45282791	168047715	/nfs/dbraw/zinc/04/77/15/168047715.db2.gz	SIENKJPMTZJJTG-DTWKUNHWSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCC[C@@H]1C	45282791	168047717	/nfs/dbraw/zinc/04/77/17/168047717.db2.gz	SIENKJPMTZJJTG-DTWKUNHWSA-N	1	2	167.256	0.582	10	30		ACEELO
C[NH2+][C@H](C#N)CCn1nc(C)nc1C	62440559	168047724	/nfs/dbraw/zinc/04/77/24/168047724.db2.gz	ALUUMNWUYMIRFA-VIFPVBQESA-N	1	2	193.254	0.397	10	30		ACEELO
C[NH2+][C@H](C#N)CCOC	62444519	168047751	/nfs/dbraw/zinc/04/77/51/168047751.db2.gz	FNDMEJVONDTFDT-LURJTMIESA-N	1	2	128.175	0.134	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CCC[C@@H](C)C1	45307162	168047857	/nfs/dbraw/zinc/04/78/57/168047857.db2.gz	QFVNMAOYJCYCDU-NXEZZACHSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CCC[C@@H](C)C1	45307162	168047858	/nfs/dbraw/zinc/04/78/58/168047858.db2.gz	QFVNMAOYJCYCDU-NXEZZACHSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@H](C#N)C[N@@H+]1CC[C@H](C)C1	45313172	168047887	/nfs/dbraw/zinc/04/78/87/168047887.db2.gz	UFUNNFCGCRJBDF-DTWKUNHWSA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@H](C#N)C[N@H+]1CC[C@H](C)C1	45313172	168047888	/nfs/dbraw/zinc/04/78/88/168047888.db2.gz	UFUNNFCGCRJBDF-DTWKUNHWSA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@](C)(C#N)CC[NH+]1CCOCC1	45178924	168060661	/nfs/dbraw/zinc/06/06/61/168060661.db2.gz	MFKVHRYPBASOBF-JTQLQIEISA-N	1	2	197.282	0.210	10	30		ACEELO
CN[C@](C)(C#N)C[N@H+](C)C(C)C	45175434	168060852	/nfs/dbraw/zinc/06/08/52/168060852.db2.gz	GXXUCFGEJKHQMW-SECBINFHSA-N	1	2	169.272	0.828	10	30		ACEELO
CN[C@](C)(C#N)C[N@@H+](C)C(C)C	45175434	168060855	/nfs/dbraw/zinc/06/08/55/168060855.db2.gz	GXXUCFGEJKHQMW-SECBINFHSA-N	1	2	169.272	0.828	10	30		ACEELO
C[NH2+][C@](C)(C#N)CCn1cncn1	45206933	168060975	/nfs/dbraw/zinc/06/09/75/168060975.db2.gz	QZQNKAZRKWYAGQ-QMMMGPOBSA-N	1	2	179.227	0.170	10	30		ACEELO
C[NH2+][C@](C)(C#N)CCCOC	45326672	168060994	/nfs/dbraw/zinc/06/09/94/168060994.db2.gz	DZNATVGIPBCWRP-QMMMGPOBSA-N	1	2	156.229	0.915	10	30		ACEELO
C[NH2+][C@](C)(C#N)CCOCCOC	45208449	168061171	/nfs/dbraw/zinc/06/11/71/168061171.db2.gz	OJZJYPQGOSXSPC-VIFPVBQESA-N	1	2	186.255	0.541	10	30		ACEELO
CN[C@]1(C#N)CC[N@@H+](C(C)C)C1	45659073	168061241	/nfs/dbraw/zinc/06/12/41/168061241.db2.gz	LONSBLGLKGPOKH-VIFPVBQESA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@]1(C#N)CC[N@H+](C(C)C)C1	45659073	168061243	/nfs/dbraw/zinc/06/12/43/168061243.db2.gz	LONSBLGLKGPOKH-VIFPVBQESA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@](C)(C#N)C[N@H+](C)C1CC1	45175870	168061321	/nfs/dbraw/zinc/06/13/21/168061321.db2.gz	KDURWNRVQSZZSE-SECBINFHSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@](C)(C#N)C[N@@H+](C)C1CC1	45175870	168061322	/nfs/dbraw/zinc/06/13/22/168061322.db2.gz	KDURWNRVQSZZSE-SECBINFHSA-N	1	2	167.256	0.582	10	30		ACEELO
C[NH2+][C@](C)(C#N)CCn1cccn1	45206897	168061335	/nfs/dbraw/zinc/06/13/35/168061335.db2.gz	AABXFSHXYJWVCJ-VIFPVBQESA-N	1	2	178.239	0.775	10	30		ACEELO
CN[C@]1(C#N)CC[N@@H+](C2CC2)C1	61990842	168061533	/nfs/dbraw/zinc/06/15/33/168061533.db2.gz	XUEDOJUWEBVNRJ-VIFPVBQESA-N	1	2	165.240	0.336	10	30		ACEELO
CN[C@]1(C#N)CC[N@H+](C2CC2)C1	61990842	168061534	/nfs/dbraw/zinc/06/15/34/168061534.db2.gz	XUEDOJUWEBVNRJ-VIFPVBQESA-N	1	2	165.240	0.336	10	30		ACEELO
C[NH2+][C@](C)(C#N)CCSCCO	45216653	168061622	/nfs/dbraw/zinc/06/16/22/168061622.db2.gz	NUITUWGUILNIMH-QMMMGPOBSA-N	1	2	188.296	0.604	10	30		ACEELO
CN[C@](C)(C#N)C[NH+]1CCCCC1	45175459	168061701	/nfs/dbraw/zinc/06/17/01/168061701.db2.gz	XKBUXQQQGXOSFX-SNVBAGLBSA-N	1	2	181.283	0.974	10	30		ACEELO
CN[C@](C)(C#N)Cn1cc[nH+]c1	45183600	168061705	/nfs/dbraw/zinc/06/17/05/168061705.db2.gz	ICCZXJHNKGOKHS-MRVPVSSYSA-N	1	2	164.212	0.385	10	30		ACEELO
CN[C@](C)(C#N)C[NH+]1CCCC1	45175187	168061737	/nfs/dbraw/zinc/06/17/37/168061737.db2.gz	MNFSBWQOZDLDEP-SECBINFHSA-N	1	2	167.256	0.584	10	30		ACEELO
CN[C@](C)(C#N)C[N@H+](C)CC1CC1	45176633	168061749	/nfs/dbraw/zinc/06/17/49/168061749.db2.gz	GXQQLNKPCNBGSR-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@](C)(C#N)C[N@@H+](C)CC1CC1	45176633	168061751	/nfs/dbraw/zinc/06/17/51/168061751.db2.gz	GXQQLNKPCNBGSR-SNVBAGLBSA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@](C)(C#N)C[NH+](C)C	45175667	168061882	/nfs/dbraw/zinc/06/18/82/168061882.db2.gz	DXDQNULPIFONAC-SSDOTTSWSA-N	1	2	141.218	0.050	10	30		ACEELO
CN[C@](C)(C#N)C[N@H+](C)[C@@H](C)COC	45176984	168061950	/nfs/dbraw/zinc/06/19/50/168061950.db2.gz	RDCLEFAXNAEJOB-VHSXEESVSA-N	1	2	199.298	0.455	10	30		ACEELO
CN[C@](C)(C#N)C[N@@H+](C)[C@@H](C)COC	45176984	168061952	/nfs/dbraw/zinc/06/19/52/168061952.db2.gz	RDCLEFAXNAEJOB-VHSXEESVSA-N	1	2	199.298	0.455	10	30		ACEELO
CO[NH+]=C(N)c1ccc2c(c1)OCO2	82530771	168075169	/nfs/dbraw/zinc/07/51/69/168075169.db2.gz	MDUPNMSGDAYUJP-UHFFFAOYSA-N	1	2	194.190	0.682	10	30		ACEELO
COC(=O)CNC1=[NH+][C@@H](C)CS1	35294875	168080333	/nfs/dbraw/zinc/08/03/33/168080333.db2.gz	JYPWVFJMIXUVCF-YFKPBYRVSA-N	1	2	188.252	0.240	10	30		ACEELO
COC(=O)CNC1=[NH+][C@H](C)CS1	35294874	168080885	/nfs/dbraw/zinc/08/08/85/168080885.db2.gz	JYPWVFJMIXUVCF-RXMQYKEDSA-N	1	2	188.252	0.240	10	30		ACEELO
COC(=O)C[NH2+]CCCCC#N	42222431	168090757	/nfs/dbraw/zinc/09/07/57/168090757.db2.gz	AIEFLSZKXXVWRV-UHFFFAOYSA-N	1	2	170.212	0.443	10	30		ACEELO
COC(=O)N1CCC([NH3+])(C#N)CC1	31771666	168099819	/nfs/dbraw/zinc/09/98/19/168099819.db2.gz	HPKHHILQKFHCRY-UHFFFAOYSA-N	1	2	183.211	0.070	10	30		ACEELO
COC(=O)[C@@H](C)[NH2+]CCCC#N	42223366	168105564	/nfs/dbraw/zinc/10/55/64/168105564.db2.gz	XZOJJZPKELEKBS-SSDOTTSWSA-N	1	2	170.212	0.441	10	30		ACEELO
COC(=O)[C@@H]([NH3+])c1cccc(C#N)c1	95533133	168107910	/nfs/dbraw/zinc/10/79/10/168107910.db2.gz	RNACAXWAKLWJCG-VIFPVBQESA-N	1	2	190.202	0.731	10	30		ACEELO
COC(=O)[C@@]1([NH3+])CCC(C)=C1C(C)=O	39084379	168115645	/nfs/dbraw/zinc/11/56/45/168115645.db2.gz	MKNVOPURFITVEY-SNVBAGLBSA-N	1	2	197.234	0.556	10	30		ACEELO
COC(=O)[C@H](C)[NH2+]CCCC#N	42223364	168116541	/nfs/dbraw/zinc/11/65/41/168116541.db2.gz	XZOJJZPKELEKBS-ZETCQYMHSA-N	1	2	170.212	0.441	10	30		ACEELO
COC(=O)[C@H]([NH3+])c1cccc(C#N)c1	95533132	168120995	/nfs/dbraw/zinc/12/09/95/168120995.db2.gz	RNACAXWAKLWJCG-SECBINFHSA-N	1	2	190.202	0.731	10	30		ACEELO
COC(=O)[C@]1([NH3+])CCC(C)=C1C(C)=O	39084377	168125407	/nfs/dbraw/zinc/12/54/07/168125407.db2.gz	MKNVOPURFITVEY-JTQLQIEISA-N	1	2	197.234	0.556	10	30		ACEELO
COC(C[NH2+]CCC#N)OC	41620081	168140166	/nfs/dbraw/zinc/14/01/66/168140166.db2.gz	CIVJLZSUGQTORJ-UHFFFAOYSA-N	1	2	158.201	0.109	10	30		ACEELO
COC1CC[NH+](C[C@@](C)(N)C#N)CC1	45176122	168145826	/nfs/dbraw/zinc/14/58/26/168145826.db2.gz	JLDMGUHFFSOHMD-JTQLQIEISA-N	1	2	197.282	0.338	10	30		ACEELO
COC1CC[NH+](C[C@](C)(N)C#N)CC1	45176124	168146461	/nfs/dbraw/zinc/14/64/61/168146461.db2.gz	JLDMGUHFFSOHMD-SNVBAGLBSA-N	1	2	197.282	0.338	10	30		ACEELO
COCCCC/C(N)=[NH+]\O	49580370	168152952	/nfs/dbraw/zinc/15/29/52/168152952.db2.gz	UDSUISCNROPXBT-UHFFFAOYSA-N	1	2	146.190	0.550	10	30		ACEELO
COCCCC[NH2+]CC#N	44658980	168153002	/nfs/dbraw/zinc/15/30/02/168153002.db2.gz	VJCKUQMUVORPDR-UHFFFAOYSA-N	1	2	142.202	0.526	10	30		ACEELO
COCCC[N@H+](C)[C@H](C)C#N	45144071	168155313	/nfs/dbraw/zinc/15/53/13/168155313.db2.gz	CGCANTWNBWAHFM-MRVPVSSYSA-N	1	2	156.229	0.867	10	30		ACEELO
COCCC[N@@H+](C)[C@H](C)C#N	45144071	168155315	/nfs/dbraw/zinc/15/53/15/168155315.db2.gz	CGCANTWNBWAHFM-MRVPVSSYSA-N	1	2	156.229	0.867	10	30		ACEELO
COCCC[NH2+][C@@H](C)C#N	20177428	168156523	/nfs/dbraw/zinc/15/65/23/168156523.db2.gz	ONLPEBJPBZXPDY-ZETCQYMHSA-N	1	2	142.202	0.525	10	30		ACEELO
COCCC[NH2+][C@H](C)C#N	20177430	168156801	/nfs/dbraw/zinc/15/68/01/168156801.db2.gz	ONLPEBJPBZXPDY-SSDOTTSWSA-N	1	2	142.202	0.525	10	30		ACEELO
COCCCOC[C@@](C)([NH3+])C#N	45207304	168156921	/nfs/dbraw/zinc/15/69/21/168156921.db2.gz	GKLYHDMAMUDXTC-QMMMGPOBSA-N	1	2	172.228	0.280	10	30		ACEELO
COCCCOC[C@](C)([NH3+])C#N	45207305	168156987	/nfs/dbraw/zinc/15/69/87/168156987.db2.gz	GKLYHDMAMUDXTC-MRVPVSSYSA-N	1	2	172.228	0.280	10	30		ACEELO
COCC[N@H+](CC(C)C)C[C@@H](N)C#N	45314910	168159664	/nfs/dbraw/zinc/15/96/64/168159664.db2.gz	RPJKLJXFHBBJMU-JTQLQIEISA-N	1	2	199.298	0.442	10	30		ACEELO
COCC[N@@H+](CC(C)C)C[C@@H](N)C#N	45314910	168159666	/nfs/dbraw/zinc/15/96/66/168159666.db2.gz	RPJKLJXFHBBJMU-JTQLQIEISA-N	1	2	199.298	0.442	10	30		ACEELO
COCCN(C[C@](C)([NH3+])C#N)C1CC1	45177339	168159915	/nfs/dbraw/zinc/15/99/15/168159915.db2.gz	HVEICUPWYXOXDN-SNVBAGLBSA-N	1	2	197.282	0.338	10	30		ACEELO
COCC[N@H+](C[C@](C)(N)C#N)C1CC1	45177339	168159918	/nfs/dbraw/zinc/15/99/18/168159918.db2.gz	HVEICUPWYXOXDN-SNVBAGLBSA-N	1	2	197.282	0.338	10	30		ACEELO
COCC[N@@H+](C[C@](C)(N)C#N)C1CC1	45177339	168159920	/nfs/dbraw/zinc/15/99/20/168159920.db2.gz	HVEICUPWYXOXDN-SNVBAGLBSA-N	1	2	197.282	0.338	10	30		ACEELO
COCC[N@H+](CC(C)C)C[C@H](N)C#N	45314906	168160521	/nfs/dbraw/zinc/16/05/21/168160521.db2.gz	RPJKLJXFHBBJMU-SNVBAGLBSA-N	1	2	199.298	0.442	10	30		ACEELO
COCC[N@@H+](CC(C)C)C[C@H](N)C#N	45314906	168160524	/nfs/dbraw/zinc/16/05/24/168160524.db2.gz	RPJKLJXFHBBJMU-SNVBAGLBSA-N	1	2	199.298	0.442	10	30		ACEELO
COCCN(C[C@@](C)([NH3+])C#N)C1CC1	45177337	168162162	/nfs/dbraw/zinc/16/21/62/168162162.db2.gz	HVEICUPWYXOXDN-JTQLQIEISA-N	1	2	197.282	0.338	10	30		ACEELO
COCC[N@H+](C[C@@](C)(N)C#N)C1CC1	45177337	168162164	/nfs/dbraw/zinc/16/21/64/168162164.db2.gz	HVEICUPWYXOXDN-JTQLQIEISA-N	1	2	197.282	0.338	10	30		ACEELO
COCC[N@@H+](C[C@@](C)(N)C#N)C1CC1	45177337	168162166	/nfs/dbraw/zinc/16/21/66/168162166.db2.gz	HVEICUPWYXOXDN-JTQLQIEISA-N	1	2	197.282	0.338	10	30		ACEELO
COCCOCCCC/C(N)=[NH+]\O	49580407	168169596	/nfs/dbraw/zinc/16/95/96/168169596.db2.gz	AORDPTNYEVNNAR-UHFFFAOYSA-N	1	2	190.243	0.566	10	30		ACEELO
COCCOCCC/C(N)=[NH+]/O	19482101	168170037	/nfs/dbraw/zinc/17/00/37/168170037.db2.gz	YHRXUNULZJPMCM-UHFFFAOYSA-N	1	2	176.216	0.176	10	30		ACEELO
COCCSC[C@@](C)([NH3+])C#N	45216227	168171052	/nfs/dbraw/zinc/17/10/52/168171052.db2.gz	QUDQRYXJZBQWIA-ZETCQYMHSA-N	1	2	174.269	0.607	10	30		ACEELO
COCCSC[C@](C)([NH3+])C#N	45216229	168171553	/nfs/dbraw/zinc/17/15/53/168171553.db2.gz	QUDQRYXJZBQWIA-SSDOTTSWSA-N	1	2	174.269	0.607	10	30		ACEELO
COCCSC[C@@H]([NH3+])C#N	45332918	168172221	/nfs/dbraw/zinc/17/22/21/168172221.db2.gz	MGLLUDFFJJSLGN-LURJTMIESA-N	1	2	160.242	0.217	10	30		ACEELO
COCC[C@@](C)(C#N)[NH+](C)C	45044872	168173458	/nfs/dbraw/zinc/17/34/58/168173458.db2.gz	GIYLXCGWZYPWNQ-QMMMGPOBSA-N	1	2	156.229	0.867	10	30		ACEELO
COCC[C@](C)(C#N)[NH+](C)C	45044871	168174577	/nfs/dbraw/zinc/17/45/77/168174577.db2.gz	GIYLXCGWZYPWNQ-MRVPVSSYSA-N	1	2	156.229	0.867	10	30		ACEELO
COC[C@@H](C)C[NH2+][C@@H](C)C#N	45695459	168178850	/nfs/dbraw/zinc/17/88/50/168178850.db2.gz	MRLGUXYFWVOERB-YUMQZZPRSA-N	1	2	156.229	0.771	10	30		ACEELO
COC[C@@H](C)C[NH2+]CC#N	45696564	168179510	/nfs/dbraw/zinc/17/95/10/168179510.db2.gz	NNLVQXMKSHSRIB-ZETCQYMHSA-N	1	2	142.202	0.382	10	30		ACEELO
COC[C@@H](C)C[NH2+][C@H](C)C#N	45695463	168179613	/nfs/dbraw/zinc/17/96/13/168179613.db2.gz	MRLGUXYFWVOERB-JGVFFNPUSA-N	1	2	156.229	0.771	10	30		ACEELO
COC[C@@H]1CC[N@@H+]([C@H](C)C#N)C1	251061102	168185070	/nfs/dbraw/zinc/18/50/70/168185070.db2.gz	VRKSHVOYEHNTGV-RKDXNWHRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H]1CC[N@H+]([C@H](C)C#N)C1	251061102	168185073	/nfs/dbraw/zinc/18/50/73/168185073.db2.gz	VRKSHVOYEHNTGV-RKDXNWHRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H]1CC[N@@H+]([C@@H](C)C#N)C1	227072807	168185670	/nfs/dbraw/zinc/18/56/70/168185670.db2.gz	VRKSHVOYEHNTGV-DTWKUNHWSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H]1CC[N@H+]([C@@H](C)C#N)C1	227072807	168185671	/nfs/dbraw/zinc/18/56/71/168185671.db2.gz	VRKSHVOYEHNTGV-DTWKUNHWSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H](C)C[NH2+]CC#N	45696566	168187248	/nfs/dbraw/zinc/18/72/48/168187248.db2.gz	NNLVQXMKSHSRIB-SSDOTTSWSA-N	1	2	142.202	0.382	10	30		ACEELO
COC[C@H](C)C[NH2+][C@@H](C)C#N	45695461	168187494	/nfs/dbraw/zinc/18/74/94/168187494.db2.gz	MRLGUXYFWVOERB-SFYZADRCSA-N	1	2	156.229	0.771	10	30		ACEELO
COC[C@H](C)C[NH2+][C@H](C)C#N	45695465	168188088	/nfs/dbraw/zinc/18/80/88/168188088.db2.gz	MRLGUXYFWVOERB-HTQZYQBOSA-N	1	2	156.229	0.771	10	30		ACEELO
COCn1c[nH+]cc1CC#N	39080170	168198521	/nfs/dbraw/zinc/19/85/21/168198521.db2.gz	GMPBQPLPTUZNDT-UHFFFAOYSA-N	1	2	151.169	0.553	10	30		ACEELO
COc1ccc(NC(N)=[NH+]N)cc1	6018164	168244450	/nfs/dbraw/zinc/24/44/50/168244450.db2.gz	HSMLKJFOROFUAK-UHFFFAOYSA-N	1	2	180.211	0.105	10	30		ACEELO
COc1ccc(F)cc1C(N)=[NH+]N	75851378	168252755	/nfs/dbraw/zinc/25/27/55/168252755.db2.gz	TUPSMCHPVIYDOE-UHFFFAOYSA-N	1	2	183.186	0.413	10	30		ACEELO
COc1ccc(OC[C@@H]([NH3+])C#N)cc1	19665786	168255668	/nfs/dbraw/zinc/25/56/68/168255668.db2.gz	IUGXQOIIGJVKPO-QMMMGPOBSA-N	1	2	192.218	0.925	10	30		ACEELO
COc1ccc(OC[C@H]([NH3+])C#N)cc1	19665789	168257032	/nfs/dbraw/zinc/25/70/32/168257032.db2.gz	IUGXQOIIGJVKPO-MRVPVSSYSA-N	1	2	192.218	0.925	10	30		ACEELO
COc1cccc(C(N)=[NH+]N)c1F	75851321	168267785	/nfs/dbraw/zinc/26/77/85/168267785.db2.gz	CCIAZSWWIMWLRQ-UHFFFAOYSA-N	1	2	183.186	0.413	10	30		ACEELO
COc1cccc(/C(C[NH3+])=N/O)c1	12357095	168268105	/nfs/dbraw/zinc/26/81/05/168268105.db2.gz	AYQBKVLYVDZEKO-PKNBQFBNSA-N	1	2	180.207	0.832	10	30		ACEELO
COc1cccc(OC[C@@H]([NH3+])C#N)c1	19665780	168270331	/nfs/dbraw/zinc/27/03/31/168270331.db2.gz	MNUJKDXZIOYPIA-QMMMGPOBSA-N	1	2	192.218	0.925	10	30		ACEELO
COc1cccc(OC)c1C(N)=[NH+]N	42038497	168270824	/nfs/dbraw/zinc/27/08/24/168270824.db2.gz	BOYFVXBVNYNTAK-UHFFFAOYSA-N	1	2	195.222	0.283	10	30		ACEELO
COc1cccc(OC[C@H]([NH3+])C#N)c1	19665783	168271587	/nfs/dbraw/zinc/27/15/87/168271587.db2.gz	MNUJKDXZIOYPIA-MRVPVSSYSA-N	1	2	192.218	0.925	10	30		ACEELO
CSC(=[NH2+])NC(N)=S	6425133	168296190	/nfs/dbraw/zinc/29/61/90/168296190.db2.gz	UXBJAMCSQXIMQB-UHFFFAOYSA-N	1	2	149.244	0.529	10	30	in-vitro	ACEELO
CSCC[C@@H]([NH3+])C#N	13549153	168300715	/nfs/dbraw/zinc/30/07/15/168300715.db2.gz	MWLKEJXYXYRWIH-RXMQYKEDSA-N	1	2	130.216	0.590	10	30		ACEELO
CSCC[C@H]([NH3+])C#N	37472219	168302309	/nfs/dbraw/zinc/30/23/09/168302309.db2.gz	MWLKEJXYXYRWIH-YFKPBYRVSA-N	1	2	130.216	0.590	10	30		ACEELO
CSC[C@@H]([NH3+])C#N	45366448	168303177	/nfs/dbraw/zinc/30/31/77/168303177.db2.gz	GWJBKPZWNPKQHS-BYPYZUCNSA-N	1	2	116.189	0.200	10	30		ACEELO
CSC[C@H]([NH3+])C#N	45366445	168304895	/nfs/dbraw/zinc/30/48/95/168304895.db2.gz	GWJBKPZWNPKQHS-SCSAIBSYSA-N	1	2	116.189	0.200	10	30		ACEELO
C[C@@H](/C(N)=N/O)[NH+]1CCSCC1	43515911	168318467	/nfs/dbraw/zinc/31/84/67/168318467.db2.gz	FFOCFICZYHNIBA-LURJTMIESA-N	1	2	189.284	0.170	10	30		ACEELO
C[C@@H](C#N)C[N@H+](C)C[C@@H]1CO1	42455067	168319172	/nfs/dbraw/zinc/31/91/72/168319172.db2.gz	HNTGEAXNXSGORS-JGVFFNPUSA-N	1	2	154.213	0.477	10	30		ACEELO
C[C@@H](C#N)C[N@@H+](C)C[C@@H]1CO1	42455067	168319173	/nfs/dbraw/zinc/31/91/73/168319173.db2.gz	HNTGEAXNXSGORS-JGVFFNPUSA-N	1	2	154.213	0.477	10	30		ACEELO
C[C@@H](C#N)C[N@@H+]1CCCC[C@@H]1C(N)=O	49932574	168320171	/nfs/dbraw/zinc/32/01/71/168320171.db2.gz	REIFJMIXFMZTLV-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@@H](C#N)C[N@H+]1CCCC[C@@H]1C(N)=O	49932574	168320173	/nfs/dbraw/zinc/32/01/73/168320173.db2.gz	REIFJMIXFMZTLV-DTWKUNHWSA-N	1	2	195.266	0.486	10	30		ACEELO
C[C@@H](C#N)C[N@H+](C)[C@@H]1CCCNC1=O	334193170	168320358	/nfs/dbraw/zinc/32/03/58/168320358.db2.gz	SCTXNTOBAJJDNL-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@@H](C#N)C[N@@H+](C)[C@@H]1CCCNC1=O	334193170	168320360	/nfs/dbraw/zinc/32/03/60/168320360.db2.gz	SCTXNTOBAJJDNL-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@@H](C#N)C[N@H+](C)[C@H]1CCCNC1=O	334193175	168320549	/nfs/dbraw/zinc/32/05/49/168320549.db2.gz	SCTXNTOBAJJDNL-IUCAKERBSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@@H](C#N)C[N@@H+](C)[C@H]1CCCNC1=O	334193175	168320550	/nfs/dbraw/zinc/32/05/50/168320550.db2.gz	SCTXNTOBAJJDNL-IUCAKERBSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CCCCO	45144379	168321219	/nfs/dbraw/zinc/32/12/19/168321219.db2.gz	ZTMGJVPXOPCVIN-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CCCCO	45144379	168321221	/nfs/dbraw/zinc/32/12/21/168321221.db2.gz	ZTMGJVPXOPCVIN-QMMMGPOBSA-N	1	2	156.229	0.603	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCCC[C@@H]1CO	43522065	168321237	/nfs/dbraw/zinc/32/12/37/168321237.db2.gz	BVLATNBEXAMKHQ-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCCC[C@@H]1CO	43522065	168321239	/nfs/dbraw/zinc/32/12/39/168321239.db2.gz	BVLATNBEXAMKHQ-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CCCC(=O)N(C)C	45144473	168321297	/nfs/dbraw/zinc/32/12/97/168321297.db2.gz	QZOGCMUYAZHZMO-VIFPVBQESA-N	1	2	197.282	0.699	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CCCC(=O)N(C)C	45144473	168321299	/nfs/dbraw/zinc/32/12/99/168321299.db2.gz	QZOGCMUYAZHZMO-VIFPVBQESA-N	1	2	197.282	0.699	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@@H]1CO	43522071	168321422	/nfs/dbraw/zinc/32/14/22/168321422.db2.gz	WYTFAKCOWZQGTQ-JGVFFNPUSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@@H]1CO	43522071	168321426	/nfs/dbraw/zinc/32/14/26/168321426.db2.gz	WYTFAKCOWZQGTQ-JGVFFNPUSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CCCCCO	51021257	168321569	/nfs/dbraw/zinc/32/15/69/168321569.db2.gz	RUQWMUUMSBEEHK-VIFPVBQESA-N	1	2	170.256	0.993	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CCCCCO	51021257	168321572	/nfs/dbraw/zinc/32/15/72/168321572.db2.gz	RUQWMUUMSBEEHK-VIFPVBQESA-N	1	2	170.256	0.993	10	30		ACEELO
C[C@@H](C#N)C[NH2+]Cc1cnccn1	54766806	168321576	/nfs/dbraw/zinc/32/15/76/168321576.db2.gz	OUYHAVUZJRNURD-QMMMGPOBSA-N	1	2	176.223	0.726	10	30		ACEELO
C[C@@H](C#N)C[NH2+]Cc1cncnc1	54768261	168321644	/nfs/dbraw/zinc/32/16/44/168321644.db2.gz	YNXDPSUZKOGXDV-QMMMGPOBSA-N	1	2	176.223	0.726	10	30		ACEELO
C[C@@H](C#N)CNCc1[nH+]ccn1C	54181540	168321980	/nfs/dbraw/zinc/32/19/80/168321980.db2.gz	UADRGGVWTDLRJV-QMMMGPOBSA-N	1	2	178.239	0.669	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CC(C)(C)O	45144241	168322457	/nfs/dbraw/zinc/32/24/57/168322457.db2.gz	QTENFLSSJNSUCY-ZETCQYMHSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CC(C)(C)O	45144241	168322460	/nfs/dbraw/zinc/32/24/60/168322460.db2.gz	QTENFLSSJNSUCY-ZETCQYMHSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@@H](C#N)CNCc1[nH]cc[nH+]1	54181838	168322521	/nfs/dbraw/zinc/32/25/21/168322521.db2.gz	BAXQXNOSVHXIFW-ZETCQYMHSA-N	1	2	164.212	0.659	10	30		ACEELO
C[C@@H](C#N)N1CCn2cc[nH+]c2C1	62251858	168322627	/nfs/dbraw/zinc/32/26/27/168322627.db2.gz	GZNPZOUPZQXWNE-QMMMGPOBSA-N	1	2	176.223	0.611	10	30		ACEELO
C[C@@H](C#N)[NH+]1CCCC1	19935094	168322671	/nfs/dbraw/zinc/32/26/71/168322671.db2.gz	DCDYFOMXDLNINX-ZETCQYMHSA-N	1	2	124.187	0.994	10	30		ACEELO
C[C@@H](C#N)C[NH2+]Cc1ccncn1	54789951	168322689	/nfs/dbraw/zinc/32/26/89/168322689.db2.gz	VVUPIEAUKMGWOG-QMMMGPOBSA-N	1	2	176.223	0.726	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@H](C(N)=O)C1	48582881	168322815	/nfs/dbraw/zinc/32/28/15/168322815.db2.gz	QHHRJKIHKGEUSY-YUMQZZPRSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@H](C(N)=O)C1	48582881	168322817	/nfs/dbraw/zinc/32/28/17/168322817.db2.gz	QHHRJKIHKGEUSY-YUMQZZPRSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)C[C@@H]1CCOC1	45144361	168322954	/nfs/dbraw/zinc/32/29/54/168322954.db2.gz	NDZVVZALEVLAET-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)C[C@@H]1CCOC1	45144361	168322957	/nfs/dbraw/zinc/32/29/57/168322957.db2.gz	NDZVVZALEVLAET-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
C[C@@H](C#N)[NH2+]C[C@@H]1CCCOC1	43515137	168323155	/nfs/dbraw/zinc/32/31/55/168323155.db2.gz	XAPPNLVWYVVREH-IUCAKERBSA-N	1	2	168.240	0.915	10	30		ACEELO
C[C@@H](C#N)[NH2+]C[C@@H]1CCOC1	43515191	168323361	/nfs/dbraw/zinc/32/33/61/168323361.db2.gz	DVJRZHBPFORFMW-YUMQZZPRSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@@H](C#N)N[C@H](C)Cn1cc[nH+]c1	43515462	168323410	/nfs/dbraw/zinc/32/34/10/168323410.db2.gz	WTOWOPNGOSRYJJ-DTWKUNHWSA-N	1	2	178.239	0.773	10	30		ACEELO
C[C@@H](C#N)NCCn1cc[nH+]c1	43515366	168323476	/nfs/dbraw/zinc/32/34/76/168323476.db2.gz	AQJILYRCTZLNFS-QMMMGPOBSA-N	1	2	164.212	0.385	10	30		ACEELO
C[C@@H](C#N)[NH2+]C1CCC(C(N)=O)CC1	43515165	168323540	/nfs/dbraw/zinc/32/35/40/168323540.db2.gz	XDBWHVVYVBWZDM-UEJVZZJDSA-N	1	2	195.266	0.532	10	30		ACEELO
C[C@@H](C#N)[NH2+]C[C@H]1CCCOC1	43515139	168323704	/nfs/dbraw/zinc/32/37/04/168323704.db2.gz	XAPPNLVWYVVREH-DTWKUNHWSA-N	1	2	168.240	0.915	10	30		ACEELO
C[C@@H](C#N)N[C@H](C)C[NH+]1CCOCC1	43515478	168323878	/nfs/dbraw/zinc/32/38/78/168323878.db2.gz	APZALTCKGZCFOO-VHSXEESVSA-N	1	2	197.282	0.209	10	30		ACEELO
C[C@@H](C#N)[NH2+]C[C@H]1CCOC1	43515193	168324009	/nfs/dbraw/zinc/32/40/09/168324009.db2.gz	DVJRZHBPFORFMW-JGVFFNPUSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@@H](C#N)N[C@@H](C)C[NH+]1CCOCC1	43515477	168324154	/nfs/dbraw/zinc/32/41/54/168324154.db2.gz	APZALTCKGZCFOO-UWVGGRQHSA-N	1	2	197.282	0.209	10	30		ACEELO
C[C@@H](C#N)N[C@@H](C)Cn1cc[nH+]c1	43515461	168324271	/nfs/dbraw/zinc/32/42/71/168324271.db2.gz	WTOWOPNGOSRYJJ-IUCAKERBSA-N	1	2	178.239	0.773	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC1CC1	37946912	168324312	/nfs/dbraw/zinc/32/43/12/168324312.db2.gz	QAGWNQSQUJEMEF-LURJTMIESA-N	1	2	124.187	0.898	10	30		ACEELO
C[C@@H](C#N)[NH2+]C1CCOCC1	43514941	168324321	/nfs/dbraw/zinc/32/43/21/168324321.db2.gz	LXRSIBODTYWRNJ-ZETCQYMHSA-N	1	2	154.213	0.667	10	30		ACEELO
C[C@@H](C#N)Oc1ccc[nH+]c1N	43513239	168324371	/nfs/dbraw/zinc/32/43/71/168324371.db2.gz	GDYJKUFKSRTMSR-LURJTMIESA-N	1	2	163.180	0.955	10	30		ACEELO
C[C@@H](C#N)n1cc[nH+]c1	43522446	168326205	/nfs/dbraw/zinc/32/62/05/168326205.db2.gz	QIOHZPARJQADHX-LURJTMIESA-N	1	2	121.143	0.968	10	30		ACEELO
C[C@@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C#N	71609592	168328801	/nfs/dbraw/zinc/32/88/01/168328801.db2.gz	WTDQOCXXUUNNQK-RNFRBKRXSA-N	1	2	184.239	0.815	10	30		ACEELO
C[C@@H](C/C(N)=N/O)n1cc[nH+]c1	48258106	168328816	/nfs/dbraw/zinc/32/88/16/168328816.db2.gz	QGEBXFYRACGNKE-LURJTMIESA-N	1	2	168.200	0.581	10	30		ACEELO
C[C@@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C#N	71609597	168329125	/nfs/dbraw/zinc/32/91/25/168329125.db2.gz	WTDQOCXXUUNNQK-RQJHMYQMSA-N	1	2	184.239	0.815	10	30		ACEELO
C[C@@H](C(N)=O)[N@@H+](C)[C@H](C)CC#N	63088978	168329611	/nfs/dbraw/zinc/32/96/11/168329611.db2.gz	IYKXLPQZNKLGAE-RQJHMYQMSA-N	1	2	169.228	0.094	10	30		ACEELO
C[C@@H](C(N)=O)[N@H+](C)[C@H](C)CC#N	63088978	168329613	/nfs/dbraw/zinc/32/96/13/168329613.db2.gz	IYKXLPQZNKLGAE-RQJHMYQMSA-N	1	2	169.228	0.094	10	30		ACEELO
C[C@@H](CC#N)[N@H+](C)[C@@H](C)C(N)=O	63088973	168332320	/nfs/dbraw/zinc/33/23/20/168332320.db2.gz	IYKXLPQZNKLGAE-BQBZGAKWSA-N	1	2	169.228	0.094	10	30		ACEELO
C[C@@H](CC#N)[N@@H+](C)[C@@H](C)C(N)=O	63088973	168332323	/nfs/dbraw/zinc/33/23/23/168332323.db2.gz	IYKXLPQZNKLGAE-BQBZGAKWSA-N	1	2	169.228	0.094	10	30		ACEELO
C[C@@H](CC#N)[NH2+]C(C)(C)C(N)=O	40675052	168333988	/nfs/dbraw/zinc/33/39/88/168333988.db2.gz	OBHOBTVYKMEZAB-LURJTMIESA-N	1	2	169.228	0.142	10	30		ACEELO
C[C@@H](CC#N)[N@@H+]1CCC[C@@H]1C(N)=O	48246638	168334134	/nfs/dbraw/zinc/33/41/34/168334134.db2.gz	OJLCRVUAELXUEF-JGVFFNPUSA-N	1	2	181.239	0.238	10	30		ACEELO
C[C@@H](CC#N)[N@H+]1CCC[C@@H]1C(N)=O	48246638	168334136	/nfs/dbraw/zinc/33/41/36/168334136.db2.gz	OJLCRVUAELXUEF-JGVFFNPUSA-N	1	2	181.239	0.238	10	30		ACEELO
C[C@@H](CC#N)[N@@H+]1CCCC[C@@H]1C(N)=O	42404958	168334334	/nfs/dbraw/zinc/33/43/34/168334334.db2.gz	WZWYWHTVAZEOAQ-DTWKUNHWSA-N	1	2	195.266	0.628	10	30		ACEELO
C[C@@H](CC#N)[N@H+]1CCCC[C@@H]1C(N)=O	42404958	168334336	/nfs/dbraw/zinc/33/43/36/168334336.db2.gz	WZWYWHTVAZEOAQ-DTWKUNHWSA-N	1	2	195.266	0.628	10	30		ACEELO
C[C@@H](C[NH+]1CCOCC1)N[C@H](C)C#N	43515479	168347409	/nfs/dbraw/zinc/34/74/09/168347409.db2.gz	APZALTCKGZCFOO-ZJUUUORDSA-N	1	2	197.282	0.209	10	30		ACEELO
C[C@@H](Cn1cc[nH+]c1)N[C@H](C)C#N	43515463	168355914	/nfs/dbraw/zinc/35/59/14/168355914.db2.gz	WTOWOPNGOSRYJJ-BDAKNGLRSA-N	1	2	178.239	0.773	10	30		ACEELO
C[C@@H](Cn1cc[nH+]c1)NCC#N	49235571	168356124	/nfs/dbraw/zinc/35/61/24/168356124.db2.gz	IXMUZTYNBTTYOF-QMMMGPOBSA-N	1	2	164.212	0.385	10	30		ACEELO
C[C@@H](Cn1cc[nH+]c1)/C(N)=N/O	36678529	168356237	/nfs/dbraw/zinc/35/62/37/168356237.db2.gz	JHEFULBGRGIKPQ-LURJTMIESA-N	1	2	168.200	0.266	10	30		ACEELO
C[C@@H]([NH2+]CC#N)C1CC1	35733625	168378963	/nfs/dbraw/zinc/37/89/63/168378963.db2.gz	UQGJGCMFKBXRSN-ZCFIWIBFSA-N	1	2	124.187	0.898	10	30		ACEELO
C[C@@H]([NH2+]CC#N)C1CCOCC1	223837160	168379845	/nfs/dbraw/zinc/37/98/45/168379845.db2.gz	GUFFFAZOXIMLDN-MRVPVSSYSA-N	1	2	168.240	0.915	10	30		ACEELO
C[C@@H]([NH2+]CCC#N)c1cnn(C)c1	44495543	168381055	/nfs/dbraw/zinc/38/10/55/168381055.db2.gz	DDLQBAGMGSKCRS-MRVPVSSYSA-N	1	2	178.239	0.984	10	30		ACEELO
C[C@@H]([NH2+]CCC#N)c1cc[nH]n1	37906972	168381735	/nfs/dbraw/zinc/38/17/35/168381735.db2.gz	IGOWRFVSCJILIT-SSDOTTSWSA-N	1	2	164.212	0.974	10	30		ACEELO
C[C@@H]1CC[N@H+](C[C@@H](C#N)NC2CC2)C1	45313196	168432602	/nfs/dbraw/zinc/43/26/02/168432602.db2.gz	FXFZTWPWOROCPJ-MWLCHTKSSA-N	1	2	193.294	0.972	10	30		ACEELO
C[C@@H]1CC[N@@H+](C[C@@H](C#N)NC2CC2)C1	45313196	168432603	/nfs/dbraw/zinc/43/26/03/168432603.db2.gz	FXFZTWPWOROCPJ-MWLCHTKSSA-N	1	2	193.294	0.972	10	30		ACEELO
C[C@@]([NH3+])(C#N)COCC1CCOCC1	52156971	168495559	/nfs/dbraw/zinc/49/55/59/168495559.db2.gz	AFWQJATVHCQYTJ-SNVBAGLBSA-N	1	2	198.266	0.671	10	30		ACEELO
C[C@H](C/C(N)=N/O)n1cc[nH+]c1	48258108	168517085	/nfs/dbraw/zinc/51/70/85/168517085.db2.gz	QGEBXFYRACGNKE-ZCFIWIBFSA-N	1	2	168.200	0.581	10	30		ACEELO
C[C@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C#N	71609588	168517300	/nfs/dbraw/zinc/51/73/00/168517300.db2.gz	WTDQOCXXUUNNQK-NKWVEPMBSA-N	1	2	184.239	0.815	10	30		ACEELO
Cc1ccnc(SC[C@@H]([NH3+])C#N)n1	51332226	168889914	/nfs/dbraw/zinc/88/99/14/168889914.db2.gz	UFJAYJCBJXERFV-ZETCQYMHSA-N	1	2	194.263	0.728	10	30		ACEELO
Cc1nc[nH]c1C[NH2+]C[C@@H](C)C#N	54797603	168961789	/nfs/dbraw/zinc/96/17/89/168961789.db2.gz	BLLWVANRTIQFCZ-ZETCQYMHSA-N	1	2	178.239	0.967	10	30		ACEELO
Cc1noc(C[NH2+]CCCC#N)n1	38034807	169000344	/nfs/dbraw/zinc/00/03/44/169000344.db2.gz	DLPBXSDVMYEOLU-UHFFFAOYSA-N	1	2	180.211	0.771	10	30		ACEELO
Cc1occc1C(NC1CC1)=[NH+]N	42036548	169009429	/nfs/dbraw/zinc/00/94/29/169009429.db2.gz	IUUKHRIQJYSBTD-UHFFFAOYSA-N	1	2	179.223	0.960	10	30		ACEELO
Cc1occc1C(N)=[NH+]N	42038464	169010012	/nfs/dbraw/zinc/01/00/12/169010012.db2.gz	CKMUONQUHMMVBE-UHFFFAOYSA-N	1	2	139.158	0.167	10	30		ACEELO
Cn1cc(C(NC(C)(C)C)=[NH+]N)cn1	42036832	169036554	/nfs/dbraw/zinc/03/65/54/169036554.db2.gz	BDBIZNMRMBHGKD-UHFFFAOYSA-N	1	2	195.270	0.429	10	30		ACEELO
Cn1cc(SC[C@@](C)([NH3+])C#N)cn1	45220812	169041133	/nfs/dbraw/zinc/04/11/33/169041133.db2.gz	FUCCXJQMOXOUBX-QMMMGPOBSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1cc(SCC[C@H]([NH3+])C#N)cn1	62457616	169041180	/nfs/dbraw/zinc/04/11/80/169041180.db2.gz	XZPKBMVMKYLLHS-ZETCQYMHSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1cc(SCC[C@@H]([NH3+])C#N)cn1	62457619	169041298	/nfs/dbraw/zinc/04/12/98/169041298.db2.gz	XZPKBMVMKYLLHS-SSDOTTSWSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1cc(SC[C@@H]([NH3+])C#N)cn1	45366971	169041605	/nfs/dbraw/zinc/04/16/05/169041605.db2.gz	KCSMWAWAKRVGBQ-LURJTMIESA-N	1	2	182.252	0.363	10	30		ACEELO
Cn1cc(SC[C@H]([NH3+])C#N)cn1	45366968	169041763	/nfs/dbraw/zinc/04/17/63/169041763.db2.gz	KCSMWAWAKRVGBQ-ZCFIWIBFSA-N	1	2	182.252	0.363	10	30		ACEELO
Cn1cc(SC[C@](C)([NH3+])C#N)cn1	45220815	169042414	/nfs/dbraw/zinc/04/24/14/169042414.db2.gz	FUCCXJQMOXOUBX-MRVPVSSYSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1cc[nH+]c1CNCCC#N	49856663	169052473	/nfs/dbraw/zinc/05/24/73/169052473.db2.gz	PLSTYAKUXKFLOX-UHFFFAOYSA-N	1	2	164.212	0.423	10	30		ACEELO
Cn1ccnc1SC[C@@H]([NH3+])C#N	45333789	169053673	/nfs/dbraw/zinc/05/36/73/169053673.db2.gz	GQLZOULKAHXQRF-LURJTMIESA-N	1	2	182.252	0.363	10	30		ACEELO
Cn1ccnc1SC[C@@](C)([NH3+])C#N	45217448	169054041	/nfs/dbraw/zinc/05/40/41/169054041.db2.gz	GKWCUWJJSYDGFS-QMMMGPOBSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1ccnc1SC[C@](C)([NH3+])C#N	45217451	169054057	/nfs/dbraw/zinc/05/40/57/169054057.db2.gz	GKWCUWJJSYDGFS-MRVPVSSYSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1ccnc1SCC[C@H]([NH3+])C#N	62452981	169054196	/nfs/dbraw/zinc/05/41/96/169054196.db2.gz	HIPIOFLVZLNMFU-ZETCQYMHSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1ccnc1SC[C@H]([NH3+])C#N	45333788	169054234	/nfs/dbraw/zinc/05/42/34/169054234.db2.gz	GQLZOULKAHXQRF-ZCFIWIBFSA-N	1	2	182.252	0.363	10	30		ACEELO
Cn1ccnc1SCC[C@@H]([NH3+])C#N	62452983	169054643	/nfs/dbraw/zinc/05/46/43/169054643.db2.gz	HIPIOFLVZLNMFU-SSDOTTSWSA-N	1	2	196.279	0.753	10	30		ACEELO
Cn1c[nH+]c(CCC=O)c1	39078404	169055554	/nfs/dbraw/zinc/05/55/54/169055554.db2.gz	HSAMMWWFLGTOES-UHFFFAOYSA-N	1	2	138.170	0.552	10	30		ACEELO
Cn1c[nH+]c(CC=O)c1	895896	169056701	/nfs/dbraw/zinc/05/67/01/169056701.db2.gz	GCQHUBANENYTLB-UHFFFAOYSA-N	1	2	124.143	0.162	10	30	endogenous,in-man	ACEELO
Cn1c[nH+]cc1CCC=O	39078373	169057721	/nfs/dbraw/zinc/05/77/21/169057721.db2.gz	YQAHTAUSODKMJP-UHFFFAOYSA-N	1	2	138.170	0.552	10	30		ACEELO
Cn1c[nH+]cc1CC(C#N)C#N	39081365	169058407	/nfs/dbraw/zinc/05/84/07/169058407.db2.gz	BLHJSSKNTFKYCQ-UHFFFAOYSA-N	1	2	160.180	0.626	10	30		ACEELO
Cn1c[nH+]cc1Cn1cc(C#N)cn1	306327153	169058779	/nfs/dbraw/zinc/05/87/79/169058779.db2.gz	JLUHDJRDEXRTOY-UHFFFAOYSA-N	1	2	187.206	0.537	10	30		ACEELO
Cn1cnnc1SC[C@@](C)([NH3+])C#N	45218813	169059863	/nfs/dbraw/zinc/05/98/63/169059863.db2.gz	NJSDZOJTYSXGBP-ZETCQYMHSA-N	1	2	197.267	0.148	10	30		ACEELO
Cn1cnnc1SCC[C@H]([NH3+])C#N	62455000	169059882	/nfs/dbraw/zinc/05/98/82/169059882.db2.gz	YVTRGTRMMQGHAX-LURJTMIESA-N	1	2	197.267	0.148	10	30		ACEELO
Cn1cnnc1SC[C@](C)([NH3+])C#N	45218814	169059988	/nfs/dbraw/zinc/05/99/88/169059988.db2.gz	NJSDZOJTYSXGBP-SSDOTTSWSA-N	1	2	197.267	0.148	10	30		ACEELO
Cn1cnnc1SCC[C@@H]([NH3+])C#N	62455003	169060059	/nfs/dbraw/zinc/06/00/59/169060059.db2.gz	YVTRGTRMMQGHAX-ZCFIWIBFSA-N	1	2	197.267	0.148	10	30		ACEELO
N#CNC(=[NH2+])n1cccc1	39078101	169090931	/nfs/dbraw/zinc/09/09/31/169090931.db2.gz	PRAXOLUUMVHOGK-UHFFFAOYSA-N	1	2	134.142	0.132	10	30		ACEELO
N#CC1CCN([NH3+])CC1	72231482	169092850	/nfs/dbraw/zinc/09/28/50/169092850.db2.gz	TXBBALBLHHBBHB-UHFFFAOYSA-N	1	2	125.175	0.096	10	30		ACEELO
N#CCCn1c[nH+]c(N)c1	39078244	169094737	/nfs/dbraw/zinc/09/47/37/169094737.db2.gz	HZURCZYYVNESLQ-UHFFFAOYSA-N	1	2	136.158	0.379	10	30		ACEELO
N#CCCn1ncc2c(N)[nH+]cnc21	62366936	169095391	/nfs/dbraw/zinc/09/53/91/169095391.db2.gz	DZYBACAXVFFAAO-UHFFFAOYSA-N	1	2	188.194	0.322	10	30		ACEELO
N#CCN(CC#N)c1cc(N)cc[nH+]1	43568031	169095590	/nfs/dbraw/zinc/09/55/90/169095590.db2.gz	RWZQXWZYZQXQLC-UHFFFAOYSA-N	1	2	187.206	0.517	10	30		ACEELO
N#CCCn1c[nH+]c(CO)c1	39080185	169095686	/nfs/dbraw/zinc/09/56/86/169095686.db2.gz	FOFXFEYIAFBCFM-UHFFFAOYSA-N	1	2	151.169	0.289	10	30		ACEELO
N#CCN1CCn2cc[nH+]c2C1	60394343	169097496	/nfs/dbraw/zinc/09/74/96/169097496.db2.gz	SKRVIEGHNBLACB-UHFFFAOYSA-N	1	2	162.196	0.222	10	30		ACEELO
N#CCNCCc1c[nH]c[nH+]1	39090831	169097835	/nfs/dbraw/zinc/09/78/35/169097835.db2.gz	WMLQDBFIRTWPNJ-UHFFFAOYSA-N	1	2	150.185	0.065	10	30		ACEELO
N#CCNCCc1c[nH+]c[nH]1	39090831	169097837	/nfs/dbraw/zinc/09/78/37/169097837.db2.gz	WMLQDBFIRTWPNJ-UHFFFAOYSA-N	1	2	150.185	0.065	10	30		ACEELO
N#CC[NH2+]CC[C@H]1CCCO1	38097289	169097933	/nfs/dbraw/zinc/09/79/33/169097933.db2.gz	FRXXJJYFKDZMSF-MRVPVSSYSA-N	1	2	154.213	0.669	10	30		ACEELO
N#CCOCCn1cc[nH+]c1	90568949	169098139	/nfs/dbraw/zinc/09/81/39/169098139.db2.gz	CJTFFPSZMQOVSW-UHFFFAOYSA-N	1	2	151.169	0.423	10	30		ACEELO
N#CC[NH2+]C1CCC1	52210449	169098175	/nfs/dbraw/zinc/09/81/75/169098175.db2.gz	RCPUSHSVXNDQHJ-UHFFFAOYSA-N	1	2	110.160	0.652	10	30		ACEELO
N#CC[NH2+]CC1CCC1	37180674	169098199	/nfs/dbraw/zinc/09/81/99/169098199.db2.gz	JYYZTXLNKKZJHG-UHFFFAOYSA-N	1	2	124.187	0.900	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCOC1	38094086	169098324	/nfs/dbraw/zinc/09/83/24/169098324.db2.gz	FQMFQARTJMNKCM-SSDOTTSWSA-N	1	2	140.186	0.136	10	30		ACEELO
N#CC[NH2+]C1CCC(C(N)=O)CC1	38092062	169098437	/nfs/dbraw/zinc/09/84/37/169098437.db2.gz	WKQYZTSZAPGDFH-UHFFFAOYSA-N	1	2	181.239	0.144	10	30		ACEELO
N#CC[NH2+]C[C@H]1CCCOC1	38045986	169098440	/nfs/dbraw/zinc/09/84/40/169098440.db2.gz	IMFKOQSPWTXSPN-MRVPVSSYSA-N	1	2	154.213	0.526	10	30		ACEELO
N#CCOc1ccc[nH+]c1N	26515433	169098520	/nfs/dbraw/zinc/09/85/20/169098520.db2.gz	QKMGGOIYACXZOX-UHFFFAOYSA-N	1	2	149.153	0.566	10	30		ACEELO
N#CC[NH2+]CC[C@@H]1CCCO1	38097290	169098558	/nfs/dbraw/zinc/09/85/58/169098558.db2.gz	FRXXJJYFKDZMSF-QMMMGPOBSA-N	1	2	154.213	0.669	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCCOC1	38045987	169098624	/nfs/dbraw/zinc/09/86/24/169098624.db2.gz	IMFKOQSPWTXSPN-QMMMGPOBSA-N	1	2	154.213	0.526	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CCOC1	38094085	169098633	/nfs/dbraw/zinc/09/86/33/169098633.db2.gz	FQMFQARTJMNKCM-ZETCQYMHSA-N	1	2	140.186	0.136	10	30		ACEELO
N#CCNCCCCn1cc[nH+]c1	45107232	169099605	/nfs/dbraw/zinc/09/96/05/169099605.db2.gz	PUHQVTFQRJLUEU-UHFFFAOYSA-N	1	2	178.239	0.776	10	30		ACEELO
N#CCc1ccc(N)[nH+]c1	35569803	169103545	/nfs/dbraw/zinc/10/35/45/169103545.db2.gz	RPKCKWSXEUQBEB-UHFFFAOYSA-N	1	2	133.154	0.730	10	30		ACEELO
N#C[C@@H]1C[NH+]=C(c2ccccc2)N1	75561056	169107497	/nfs/dbraw/zinc/10/74/97/169107497.db2.gz	DXZWKAFLYYRUNE-SECBINFHSA-N	1	2	171.203	0.929	10	30		ACEELO
N#C[C@@]1(N)CC[N@@H+](C2CC2)C1	61990834	169109649	/nfs/dbraw/zinc/10/96/49/169109649.db2.gz	LWCHRAWQPIAFSA-QMMMGPOBSA-N	1	2	151.213	0.076	10	30		ACEELO
N#C[C@@]1(N)CC[N@H+](C2CC2)C1	61990834	169109651	/nfs/dbraw/zinc/10/96/51/169109651.db2.gz	LWCHRAWQPIAFSA-QMMMGPOBSA-N	1	2	151.213	0.076	10	30		ACEELO
N#C[C@@]1([NH3+])CCCSC1	61590323	169109773	/nfs/dbraw/zinc/10/97/73/169109773.db2.gz	AFZYFRRLSPRLHU-LURJTMIESA-N	1	2	142.227	0.734	10	30		ACEELO
N#C[C@@]1([NH3+])CCCOC1	34549447	169110459	/nfs/dbraw/zinc/11/04/59/169110459.db2.gz	SCSBLNWFFOGJEP-LURJTMIESA-N	1	2	126.159	0.018	10	30		ACEELO
N#C[C@H]1C[NH+]=C(c2ccccc2)N1	75561066	169113122	/nfs/dbraw/zinc/11/31/22/169113122.db2.gz	DXZWKAFLYYRUNE-VIFPVBQESA-N	1	2	171.203	0.929	10	30		ACEELO
N#C[C@]1([NH3+])CCCSC1	61590324	169113231	/nfs/dbraw/zinc/11/32/31/169113231.db2.gz	AFZYFRRLSPRLHU-ZCFIWIBFSA-N	1	2	142.227	0.734	10	30		ACEELO
N#C[C@]1([NH3+])CCCOC1	34549448	169113800	/nfs/dbraw/zinc/11/38/00/169113800.db2.gz	SCSBLNWFFOGJEP-ZCFIWIBFSA-N	1	2	126.159	0.018	10	30		ACEELO
N#C[C@]1(N)CC[N@@H+](C2CC2)C1	61990835	169113836	/nfs/dbraw/zinc/11/38/36/169113836.db2.gz	LWCHRAWQPIAFSA-MRVPVSSYSA-N	1	2	151.213	0.076	10	30		ACEELO
N#C[C@]1(N)CC[N@H+](C2CC2)C1	61990835	169113838	/nfs/dbraw/zinc/11/38/38/169113838.db2.gz	LWCHRAWQPIAFSA-MRVPVSSYSA-N	1	2	151.213	0.076	10	30		ACEELO
N#Cc1cc(C[NH3+])cc(=O)[nH]1	95766970	169116448	/nfs/dbraw/zinc/11/64/48/169116448.db2.gz	MYJZNKAYJRKKKC-UHFFFAOYSA-N	1	2	149.153	0.118	10	30		ACEELO
N#Cc1cc(F)c([O-])c([C@H]([NH3+])C[NH3+])c1	72200439	169116506	/nfs/dbraw/zinc/11/65/06/169116506.db2.gz	ZDFATHOPMJNSRI-MRVPVSSYSA-N	1	2	195.197	0.361	10	30		ACEELO
N#Cc1cc(N)cnc1-n1cc[nH+]c1	37759213	169117355	/nfs/dbraw/zinc/11/73/55/169117355.db2.gz	KRJWYFJZVYKHLB-UHFFFAOYSA-N	1	2	185.190	0.721	10	30		ACEELO
N#Cc1cc(CC[NH3+])cc(=O)[nH]1	95768019	169117452	/nfs/dbraw/zinc/11/74/52/169117452.db2.gz	WZBFYHFMFQHHEJ-UHFFFAOYSA-N	1	2	163.180	0.160	10	30		ACEELO
N#Cc1cc(F)c([O-])c([C@@H]([NH3+])C[NH3+])c1	72200440	169117470	/nfs/dbraw/zinc/11/74/70/169117470.db2.gz	ZDFATHOPMJNSRI-QMMMGPOBSA-N	1	2	195.197	0.361	10	30		ACEELO
N#Cc1cc([C@H]([NH3+])C[NH3+])c([O-])cc1F	72200435	169118609	/nfs/dbraw/zinc/11/86/09/169118609.db2.gz	UVDDOIPKOIDHGR-MRVPVSSYSA-N	1	2	195.197	0.361	10	30		ACEELO
N#Cc1cc([C@@H]([NH3+])C[NH3+])c([O-])cc1F	72200436	169118687	/nfs/dbraw/zinc/11/86/87/169118687.db2.gz	UVDDOIPKOIDHGR-QMMMGPOBSA-N	1	2	195.197	0.361	10	30		ACEELO
N#Cc1cc2c(cc1C#N)C(=[NH2+])NC2=N	135716859	169118807	/nfs/dbraw/zinc/11/88/07/169118807.db2.gz	QBILMJFAIPEPGJ-UHFFFAOYSA-N	1	2	195.185	0.474	10	30		ACEELO
N#Cc1ccc(-c2n[nH]c(C[NH3+])n2)cc1	95756740	169119703	/nfs/dbraw/zinc/11/97/03/169119703.db2.gz	IPESBNDZXVSPSJ-UHFFFAOYSA-N	1	2	199.217	0.802	10	30		ACEELO
N#Cc1ccc(-c2[nH+]cn(N)c2N)cc1	52838180	169120608	/nfs/dbraw/zinc/12/06/08/169120608.db2.gz	VLZCPIQVIFUZIY-UHFFFAOYSA-N	1	2	199.217	0.718	10	30		ACEELO
N#Cc1ccc(O)c([C@H]([NH3+])CO)c1	72197392	169122682	/nfs/dbraw/zinc/12/26/82/169122682.db2.gz	HIPDLZXZBIXIQG-MRVPVSSYSA-N	1	2	178.191	0.256	10	30		ACEELO
N#Cc1ccc(O)c([C@@H]([NH3+])CO)c1	72197393	169122707	/nfs/dbraw/zinc/12/27/07/169122707.db2.gz	HIPDLZXZBIXIQG-QMMMGPOBSA-N	1	2	178.191	0.256	10	30		ACEELO
N#Cc1cccc([C@H]([NH3+])CN)c1O	72200099	169124257	/nfs/dbraw/zinc/12/42/57/169124257.db2.gz	SQBLDFRTGNXAJE-MRVPVSSYSA-N	1	2	177.207	0.222	10	30		ACEELO
N#Cc1cccc([C@@H]([NH3+])CN)c1O	72200100	169124649	/nfs/dbraw/zinc/12/46/49/169124649.db2.gz	SQBLDFRTGNXAJE-QMMMGPOBSA-N	1	2	177.207	0.222	10	30		ACEELO
N#Cc1cnc(-c2cc(N)cc[nH+]2)cn1	72204398	169128169	/nfs/dbraw/zinc/12/81/69/169128169.db2.gz	DPEXFIGDVHZVCW-UHFFFAOYSA-N	1	2	197.201	0.992	10	30		ACEELO
N#Cc1cncc(-c2cc(N)cc[nH+]2)n1	72204393	169128902	/nfs/dbraw/zinc/12/89/02/169128902.db2.gz	WKKVAPYWDSZAAI-UHFFFAOYSA-N	1	2	197.201	0.992	10	30		ACEELO
N#Cc1ncn(-c2ccc(N)[nH+]c2)n1	61841568	169131421	/nfs/dbraw/zinc/13/14/21/169131421.db2.gz	XGEFPPYLEWEOIV-UHFFFAOYSA-N	1	2	186.178	0.116	10	30		ACEELO
N/C(CCn1cc[nH+]c1)=N/O	19506133	169132054	/nfs/dbraw/zinc/13/20/54/169132054.db2.gz	QSLNDJKQVCBVJR-UHFFFAOYSA-N	1	2	154.173	0.020	10	30		ACEELO
[NH2+]=C(NO)Nc1ccc([N+](=O)[O-])cc1	28016232	169132412	/nfs/dbraw/zinc/13/24/12/169132412.db2.gz	PZCMBYNETUEFHQ-UHFFFAOYSA-N	1	2	196.166	0.520	10	30		ACEELO
N/C(CCc1ccccn1)=[NH+]\O	37662400	169132703	/nfs/dbraw/zinc/13/27/03/169132703.db2.gz	QPGSOJVVCSODJX-UHFFFAOYSA-N	1	2	165.196	0.761	10	30		ACEELO
N/C(CCCCn1cncn1)=[NH+]\O	49580312	169132893	/nfs/dbraw/zinc/13/28/93/169132893.db2.gz	RTTRJEUKZYIHQN-UHFFFAOYSA-N	1	2	183.215	0.195	10	30		ACEELO
N/C(Cc1cn2ccccc2[nH+]1)=N\O	22143083	169132904	/nfs/dbraw/zinc/13/29/04/169132904.db2.gz	PARXVPYDJVQCKB-UHFFFAOYSA-N	1	2	190.206	0.623	10	30		ACEELO
N/C(CCCn1cc[nH+]c1)=N\O	19488429	169132924	/nfs/dbraw/zinc/13/29/24/169132924.db2.gz	LXMSWEVLGYMHQC-UHFFFAOYSA-N	1	2	168.200	0.410	10	30		ACEELO
N/C(CCCOCC1CC1)=[NH+]\O	19870929	169132929	/nfs/dbraw/zinc/13/29/29/169132929.db2.gz	QSPJKRCNEXRGGV-UHFFFAOYSA-N	1	2	172.228	0.940	10	30		ACEELO
N/C(CCCn1cccn1)=[NH+]\O	19479653	169132991	/nfs/dbraw/zinc/13/29/91/169132991.db2.gz	LQYLUUHTQWSEAC-UHFFFAOYSA-N	1	2	168.200	0.410	10	30		ACEELO
[NH2+]=C(NO)Nc1ccsc1	13558694	169133536	/nfs/dbraw/zinc/13/35/36/169133536.db2.gz	GUPJAXHGONDKEQ-UHFFFAOYSA-N	1	2	157.198	0.673	10	30		ACEELO
N/C(CC1CCOCC1)=[NH+]\O	52172727	169133594	/nfs/dbraw/zinc/13/35/94/169133594.db2.gz	ZULJWFAXUYIGTQ-UHFFFAOYSA-N	1	2	158.201	0.550	10	30		ACEELO
N/C(CCCCn1cc[nH+]c1)=N/O	49580313	169133614	/nfs/dbraw/zinc/13/36/14/169133614.db2.gz	JBWBCBYQABUMAL-UHFFFAOYSA-N	1	2	182.227	0.800	10	30		ACEELO
N/C(CCCCSCCO)=[NH+]\O	49580580	169133623	/nfs/dbraw/zinc/13/36/23/169133623.db2.gz	IOBSFGJEJXHHFF-UHFFFAOYSA-N	1	2	192.284	0.629	10	30		ACEELO
N/C(CCCCn1cccn1)=[NH+]\O	49580311	169133711	/nfs/dbraw/zinc/13/37/11/169133711.db2.gz	LPZGJCAMNMYZFL-UHFFFAOYSA-N	1	2	182.227	0.800	10	30		ACEELO
N[NH+]=C(N)c1cccc(F)c1F	54215119	169133903	/nfs/dbraw/zinc/13/39/03/169133903.db2.gz	SDTRFXBSADPJTC-UHFFFAOYSA-N	1	2	171.150	0.544	10	30		ACEELO
N[NH+]=C(NC1CC1)c1ccoc1	42036718	169134249	/nfs/dbraw/zinc/13/42/49/169134249.db2.gz	BLCGMBZMTFULAQ-UHFFFAOYSA-N	1	2	165.196	0.652	10	30		ACEELO
[NH2+]=CNc1cccc2nonc12	5277666	169134378	/nfs/dbraw/zinc/13/43/78/169134378.db2.gz	AHKWFHMKHKJPQY-UHFFFAOYSA-N	1	2	162.152	0.841	10	30		ACEELO
N[NH+]=C(N)c1cccs1	42013326	169134497	/nfs/dbraw/zinc/13/44/97/169134497.db2.gz	CKHURWPGWOSMQT-UHFFFAOYSA-N	1	2	141.199	0.327	10	30		ACEELO
N[NH+]=C(N)c1ccc(F)cc1F	42038472	169134583	/nfs/dbraw/zinc/13/45/83/169134583.db2.gz	ASRFUIUHGWPZGS-UHFFFAOYSA-N	1	2	171.150	0.544	10	30		ACEELO
NN=Cc1ccc(C=[NH+]N)cc1	1498467	169134959	/nfs/dbraw/zinc/13/49/59/169134959.db2.gz	VHEYLNZWSUUFMN-YDWXAUTNSA-N	1	2	162.196	0.272	10	30		ACEELO
[NH2+]=CNc1ncccc1O	34075426	169135308	/nfs/dbraw/zinc/13/53/08/169135308.db2.gz	WSENWMJRKNTCRK-UHFFFAOYSA-N	1	2	137.142	0.406	10	30		ACEELO
N[NH+]=C(N)c1ccc(F)c(F)c1F	75851325	169135333	/nfs/dbraw/zinc/13/53/33/169135333.db2.gz	UNIHLSCTNCTLNU-UHFFFAOYSA-N	1	2	189.140	0.683	10	30		ACEELO
N[NH+]=C(N)c1nccc2ccccc12	49832465	169135399	/nfs/dbraw/zinc/13/53/99/169135399.db2.gz	VEEUXKNAQUILKP-UHFFFAOYSA-N	1	2	186.218	0.814	10	30		ACEELO
[NH2+]=C(NO)NN=Cc1ccc(O)cc1	49803198	169143092	/nfs/dbraw/zinc/14/30/92/169143092.db2.gz	QUBAJXFKYCMGJT-BJMVGYQFSA-N	1	2	194.194	0.229	10	30		ACEELO
[NH2+]=C(NO)NN=Cc1ccccc1	6578345	169143311	/nfs/dbraw/zinc/14/33/11/169143311.db2.gz	XJHBGNUROHMTTD-UXBLZVDNSA-N	1	2	178.195	0.524	10	30		ACEELO
NC(=[NH2+])Nc1nncc2ccccc12	27900610	169167423	/nfs/dbraw/zinc/16/74/23/169167423.db2.gz	MLFJCAVQBXPTFP-UHFFFAOYSA-N	1	2	187.206	0.535	10	30		ACEELO
NC(=[NH2+])NCc1cccc(N)c1	5161782	169167427	/nfs/dbraw/zinc/16/74/27/169167427.db2.gz	GQFFYRWZFVVVFC-UHFFFAOYSA-N	1	2	164.212	0.042	10	30		ACEELO
NC(=[NH2+])NN=C1CCc2ccccc21	4371081	169167677	/nfs/dbraw/zinc/16/76/77/169167677.db2.gz	KQRVMHTZHXFBPI-UKTHLTGXSA-N	1	2	188.234	0.610	10	30		ACEELO
[NH3+]C/C(=N/O)c1ccc(F)cc1	103472997	169167793	/nfs/dbraw/zinc/16/77/93/169167793.db2.gz	NOUGWGGCQSJNIR-FLIBITNWSA-N	1	2	168.171	0.963	10	30		ACEELO
NC(=[NH2+])NN=Cc1cccc(F)c1	6093216	169168019	/nfs/dbraw/zinc/16/80/19/169168019.db2.gz	UMRGWWXFUBDDIC-XGICHPGQSA-N	1	2	180.186	0.433	10	30		ACEELO
NC(N)=[NH+]OCc1ccccc1	6223237	169168028	/nfs/dbraw/zinc/16/80/28/169168028.db2.gz	WWHZKHHZRIJLEM-UHFFFAOYSA-N	1	2	165.196	0.392	10	30		ACEELO
NC(=[NH2+])Nc1nc(CS)cs1	39634007	169168205	/nfs/dbraw/zinc/16/82/05/169168205.db2.gz	AHNNULCXEIGUHA-UHFFFAOYSA-N	1	2	188.281	0.478	10	30	in-vitro	ACEELO
[NH3+]C/C(=N/O)c1ccc2c(c1)OCO2	103472993	169168219	/nfs/dbraw/zinc/16/82/19/169168219.db2.gz	KVUKFJRNPHKYHF-XFFZJAGNSA-N	1	2	194.190	0.552	10	30		ACEELO
NC(=[NH2+])NC(=O)c1cccs1	96746282	169168224	/nfs/dbraw/zinc/16/82/24/169168224.db2.gz	DCZUPENZGBDXGI-UHFFFAOYSA-N	1	2	169.209	0.162	10	30		ACEELO
NC(=[NH2+])N=NC=C=Cc1ccccc1	33665285	169168265	/nfs/dbraw/zinc/16/82/65/169168265.db2.gz	VDSMQYBSXTYDPD-MDWZMJQESA-N	1	2	186.218	0.297	10	30		ACEELO
NC(=[NH2+])Nc1ccc(Cl)cn1	13436496	169168366	/nfs/dbraw/zinc/16/83/66/169168366.db2.gz	BYADCCXASMUGBG-UHFFFAOYSA-N	1	2	170.603	0.640	10	30		ACEELO
NC(=[NH2+])Nc1nccs1	39134993	169168402	/nfs/dbraw/zinc/16/84/02/169168402.db2.gz	AJUZRVYAIZERFL-UHFFFAOYSA-N	1	2	142.187	0.048	10	30		ACEELO
NC(=[NH2+])NC1CN(C2CCCCC2)C1	138079526	169168500	/nfs/dbraw/zinc/16/85/00/169168500.db2.gz	DFFBVYVWMXPQBZ-UHFFFAOYSA-N	1	2	196.298	0.277	10	30		ACEELO
[NH3+]C1C(=O)C=C[C@@H]2O[C@H]12	95922149	169170245	/nfs/dbraw/zinc/17/02/45/169170245.db2.gz	YBXSIUIOOKHWOT-NJGYIYPDSA-N	1	2	125.127	0.052	10	30		ACEELO
[NH3+][C@@H]1C(=O)N(O)c2ccccc21	139086050	169250069	/nfs/dbraw/zinc/25/00/69/169250069.db2.gz	NRVVBRBSWPDUSP-ZETCQYMHSA-N	1	2	164.164	0.422	10	30		ACEELO
[NH3+][C@@H]1N=CC(OC2CC2)=C[C@@H]1C=O	95738267	169259200	/nfs/dbraw/zinc/25/92/00/169259200.db2.gz	ARKGZIXUJUNORX-HZGVNTEJSA-N	1	2	180.207	0.234	10	30		ACEELO
[NH3+][C@@H]1N=CC(OC2CC2)=C[C@H]1C=O	95738268	169259530	/nfs/dbraw/zinc/25/95/30/169259530.db2.gz	ARKGZIXUJUNORX-IMTBSYHQSA-N	1	2	180.207	0.234	10	30		ACEELO
[NH3+][C@H]1C(=O)N(O)c2ccccc21	59712731	169269854	/nfs/dbraw/zinc/26/98/54/169269854.db2.gz	NRVVBRBSWPDUSP-SSDOTTSWSA-N	1	2	164.164	0.422	10	30		ACEELO
[NH3+][C@H]1N=CC(OC2CC2)=C[C@H]1C=O	95738270	169279293	/nfs/dbraw/zinc/27/92/93/169279293.db2.gz	ARKGZIXUJUNORX-RCOVLWMOSA-N	1	2	180.207	0.234	10	30		ACEELO
[NH3+][C@H]1N=CC(OC2CC2)=C[C@@H]1C=O	95738269	169280045	/nfs/dbraw/zinc/28/00/45/169280045.db2.gz	ARKGZIXUJUNORX-MUWHJKNJSA-N	1	2	180.207	0.234	10	30		ACEELO
O=C1C=C[C@H]2[NH2+]CCC2=C1	18557333	169367528	/nfs/dbraw/zinc/36/75/28/169367528.db2.gz	JIRXVKUWLMLLJI-MRVPVSSYSA-N	1	2	135.166	0.414	10	30		ACEELO
O=C1C=C[C@@H]2[NH2+]CCC2=C1	18557334	169367562	/nfs/dbraw/zinc/36/75/62/169367562.db2.gz	JIRXVKUWLMLLJI-QMMMGPOBSA-N	1	2	135.166	0.414	10	30		ACEELO
O=C1CC[NH2+]C2(CCCCC2)N1O	34528149	169373597	/nfs/dbraw/zinc/37/35/97/169373597.db2.gz	GKBAYWXDUVVUQA-UHFFFAOYSA-N	1	2	184.239	0.858	10	30		ACEELO
O=CC[N@@H+]1CCO[C@@H]2CCC[C@H]21	43803600	169396363	/nfs/dbraw/zinc/39/63/63/169396363.db2.gz	BYLANENZXNGHMO-RKDXNWHRSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@H+]1CCO[C@@H]2CCC[C@H]21	43803600	169396364	/nfs/dbraw/zinc/39/63/64/169396364.db2.gz	BYLANENZXNGHMO-RKDXNWHRSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@@H+]1CCO[C@@H]2CCCC[C@H]21	43803611	169396460	/nfs/dbraw/zinc/39/64/60/169396460.db2.gz	KABFZUZWTTWPSO-NXEZZACHSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CC[N@H+]1CCO[C@@H]2CCCC[C@H]21	43803611	169396461	/nfs/dbraw/zinc/39/64/61/169396461.db2.gz	KABFZUZWTTWPSO-NXEZZACHSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CCCc1[nH]cc[nH+]1	39132611	169396464	/nfs/dbraw/zinc/39/64/64/169396464.db2.gz	JJMTYUUFWCZEAA-UHFFFAOYSA-N	1	2	124.143	0.541	10	30		ACEELO
O=CC[N@@H+]1CCO[C@H]2CCCC[C@H]21	43803613	169396483	/nfs/dbraw/zinc/39/64/83/169396483.db2.gz	KABFZUZWTTWPSO-ZJUUUORDSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CC[N@H+]1CCO[C@H]2CCCC[C@H]21	43803613	169396484	/nfs/dbraw/zinc/39/64/84/169396484.db2.gz	KABFZUZWTTWPSO-ZJUUUORDSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CC[N@@H+]1CCO[C@H]2CCC[C@H]21	43803606	169396663	/nfs/dbraw/zinc/39/66/63/169396663.db2.gz	BYLANENZXNGHMO-BDAKNGLRSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@H+]1CCO[C@H]2CCC[C@H]21	43803606	169396664	/nfs/dbraw/zinc/39/66/64/169396664.db2.gz	BYLANENZXNGHMO-BDAKNGLRSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@@H+]1CCO[C@H]2CCC[C@@H]21	43803608	169396841	/nfs/dbraw/zinc/39/68/41/169396841.db2.gz	BYLANENZXNGHMO-IUCAKERBSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@H+]1CCO[C@H]2CCC[C@@H]21	43803608	169396843	/nfs/dbraw/zinc/39/68/43/169396843.db2.gz	BYLANENZXNGHMO-IUCAKERBSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@@H+]1CCO[C@@H]2CCCC[C@@H]21	43803614	169396849	/nfs/dbraw/zinc/39/68/49/169396849.db2.gz	KABFZUZWTTWPSO-VHSXEESVSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CC[N@H+]1CCO[C@@H]2CCCC[C@@H]21	43803614	169396850	/nfs/dbraw/zinc/39/68/50/169396850.db2.gz	KABFZUZWTTWPSO-VHSXEESVSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CC[N@@H+]1CCO[C@@H]2CCC[C@@H]21	43803603	169396895	/nfs/dbraw/zinc/39/68/95/169396895.db2.gz	BYLANENZXNGHMO-DTWKUNHWSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@H+]1CCO[C@@H]2CCC[C@@H]21	43803603	169396896	/nfs/dbraw/zinc/39/68/96/169396896.db2.gz	BYLANENZXNGHMO-DTWKUNHWSA-N	1	2	169.224	0.439	10	30		ACEELO
O=CC[N@@H+]1CCO[C@H]2CCCC[C@@H]21	43803616	169397082	/nfs/dbraw/zinc/39/70/82/169397082.db2.gz	KABFZUZWTTWPSO-UWVGGRQHSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CC[N@H+]1CCO[C@H]2CCCC[C@@H]21	43803616	169397084	/nfs/dbraw/zinc/39/70/84/169397084.db2.gz	KABFZUZWTTWPSO-UWVGGRQHSA-N	1	2	183.251	0.829	10	30		ACEELO
O=CCCCn1cc[nH+]c1	39320263	169397093	/nfs/dbraw/zinc/39/70/93/169397093.db2.gz	CBCHBWXLNBATAH-UHFFFAOYSA-N	1	2	138.170	0.862	10	30		ACEELO
O=CCCN1CCn2cc[nH+]c2C1	62542141	169397127	/nfs/dbraw/zinc/39/71/27/169397127.db2.gz	WLEHPRMBZDREKV-UHFFFAOYSA-N	1	2	179.223	0.288	10	30		ACEELO
O=CCc1[nH]cc[nH+]1	39132608	169397624	/nfs/dbraw/zinc/39/76/24/169397624.db2.gz	TYGUZEZZRWHAJW-UHFFFAOYSA-N	1	2	110.116	0.151	10	30		ACEELO
O=CCc1c[nH+]cn1C1CC1	17994604	169397685	/nfs/dbraw/zinc/39/76/85/169397685.db2.gz	QQJVLUNPQIGWID-UHFFFAOYSA-N	1	2	150.181	0.959	10	30		ACEELO
O=CCc1c[nH+]c[nH]1	12496212	169397891	/nfs/dbraw/zinc/39/78/91/169397891.db2.gz	MQSRGWNVEZRLDK-UHFFFAOYSA-N	1	2	110.116	0.151	10	30	endogenous,in-man	ACEELO
O=CCc1c[nH]c[nH+]1	12496212	169397892	/nfs/dbraw/zinc/39/78/92/169397892.db2.gz	MQSRGWNVEZRLDK-UHFFFAOYSA-N	1	2	110.116	0.151	10	30	endogenous,in-man	ACEELO
O=CCOc1cc[nH+]cc1	39051189	169398030	/nfs/dbraw/zinc/39/80/30/169398030.db2.gz	RLVRTSLXNUFGAM-UHFFFAOYSA-N	1	2	137.138	0.659	10	30		ACEELO
O=C[C@@H]1CNc2[nH+]cccc21	24322704	169399942	/nfs/dbraw/zinc/39/99/42/169399942.db2.gz	JEYCQBOAAWYLSC-LURJTMIESA-N	1	2	148.165	0.790	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCOC(C)(C)C1	139178753	343993265	/nfs/dbraw/zinc/99/32/65/343993265.db2.gz	CHWDMIHETCGEJS-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
N#Cc1ccc2[nH+]c(N)nc(N)c2c1	1722587	171001971	/nfs/dbraw/zinc/00/19/71/171001971.db2.gz	FGNJZOQLZLEBME-UHFFFAOYSA-N	1	2	185.190	0.666	10	30		ACEELO
CC(=O)/C=C/[n+]1cccc(O)c1	5283361	171016399	/nfs/dbraw/zinc/01/63/99/171016399.db2.gz	DLIKJSLZYMKBKZ-GQCTYLIASA-O	1	2	164.184	0.739	10	30		ACEELO
Cn1nccc1C[NH2+]CCC#N	36901291	171024027	/nfs/dbraw/zinc/02/40/27/171024027.db2.gz	CZQWJXAFKVNBNB-UHFFFAOYSA-N	1	2	164.212	0.423	10	30		ACEELO
[NH3+]C/C(=N\O)c1ccc2c(c1)OCO2	12357099	171024546	/nfs/dbraw/zinc/02/45/46/171024546.db2.gz	KVUKFJRNPHKYHF-YRNVUSSQSA-N	1	2	194.190	0.552	10	30		ACEELO
[NH3+]C/C(=N\O)c1ccc(F)cc1	12357096	171024967	/nfs/dbraw/zinc/02/49/67/171024967.db2.gz	NOUGWGGCQSJNIR-DHZHZOJOSA-N	1	2	168.171	0.963	10	30		ACEELO
C=C(C[NH+]1CCOCC1)C(=O)OCC	15785417	171029767	/nfs/dbraw/zinc/02/97/67/171029767.db2.gz	LXXMMRWDJZFVME-UHFFFAOYSA-N	1	2	199.250	0.438	10	30		ACEELO
N#C[C@H]([NH3+])COc1ccccc1	19665701	171035398	/nfs/dbraw/zinc/03/53/98/171035398.db2.gz	DNEJZDBNECLGQF-QMMMGPOBSA-N	1	2	162.192	0.916	10	30		ACEELO
N#C[C@@H]([NH3+])COc1ccccc1	19665698	171035454	/nfs/dbraw/zinc/03/54/54/171035454.db2.gz	DNEJZDBNECLGQF-MRVPVSSYSA-N	1	2	162.192	0.916	10	30		ACEELO
N#C[C@@H]([NH2+]CC1CC1)[C@H]1CCOC1	37946793	171040161	/nfs/dbraw/zinc/04/01/61/171040161.db2.gz	WCJBHMXKLGUZON-VHSXEESVSA-N	1	2	180.251	0.915	10	30		ACEELO
N#C[C@@H]([NH2+]CC1CC1)[C@@H]1CCOC1	37946791	171040284	/nfs/dbraw/zinc/04/02/84/171040284.db2.gz	WCJBHMXKLGUZON-NXEZZACHSA-N	1	2	180.251	0.915	10	30		ACEELO
N#C[C@H]([NH2+]CC1CC1)[C@H]1CCOC1	37946792	171040491	/nfs/dbraw/zinc/04/04/91/171040491.db2.gz	WCJBHMXKLGUZON-UWVGGRQHSA-N	1	2	180.251	0.915	10	30		ACEELO
N#C[C@H]([NH2+]CC1CC1)[C@@H]1CCOC1	37946790	171040594	/nfs/dbraw/zinc/04/05/94/171040594.db2.gz	WCJBHMXKLGUZON-ZJUUUORDSA-N	1	2	180.251	0.915	10	30		ACEELO
CC#C[C@@H]1CC[C@H](C(=O)OC)[NH2+]1	206507996	171062862	/nfs/dbraw/zinc/06/28/62/171062862.db2.gz	DKQAOLLPIYTDFQ-HTQZYQBOSA-N	1	2	167.208	0.303	10	30		ACEELO
CC#C[C@@H]1CC[C@@H](C(=O)OC)[NH2+]1	206508063	171062946	/nfs/dbraw/zinc/06/29/46/171062946.db2.gz	DKQAOLLPIYTDFQ-SFYZADRCSA-N	1	2	167.208	0.303	10	30		ACEELO
CC#C[C@H]1CC[C@H](C(=O)OC)[NH2+]1	206508028	171063460	/nfs/dbraw/zinc/06/34/60/171063460.db2.gz	DKQAOLLPIYTDFQ-JGVFFNPUSA-N	1	2	167.208	0.303	10	30		ACEELO
C[NH+](C)[C@@H](C#N)[C@@H]1CCOC1	37354778	171063736	/nfs/dbraw/zinc/06/37/36/171063736.db2.gz	MCAQZNTVAHQRPI-SFYZADRCSA-N	1	2	154.213	0.477	10	30		ACEELO
C[NH+](C)[C@@H](C#N)[C@H]1CCOC1	37354782	171064424	/nfs/dbraw/zinc/06/44/24/171064424.db2.gz	MCAQZNTVAHQRPI-YUMQZZPRSA-N	1	2	154.213	0.477	10	30		ACEELO
CC#C[NH+]1CCOCC1	39048935	171064583	/nfs/dbraw/zinc/06/45/83/171064583.db2.gz	SRMZPQYERFBYFG-UHFFFAOYSA-N	1	2	125.171	0.299	10	30		ACEELO
N#C[C@@H]([NH3+])CC(F)F	72208586	171066351	/nfs/dbraw/zinc/06/63/51/171066351.db2.gz	DVSANFCBQGLDKO-VKHMYHEASA-N	1	2	120.102	0.492	10	30		ACEELO
N#C[C@H]([NH3+])CC(F)F	72208587	171066671	/nfs/dbraw/zinc/06/66/71/171066671.db2.gz	DVSANFCBQGLDKO-GSVOUGTGSA-N	1	2	120.102	0.492	10	30		ACEELO
CC(C)NC(NC(C)C)=[NH+]N	38879954	171070870	/nfs/dbraw/zinc/07/08/70/171070870.db2.gz	VKDXFXFMDLININ-UHFFFAOYSA-N	1	2	158.249	0.212	10	30		ACEELO
CC(=O)/C=C/n1cc[nH+]c1	39068722	171073145	/nfs/dbraw/zinc/07/31/45/171073145.db2.gz	RZSFZFDRRJBNIE-DUXPYHPUSA-N	1	2	136.154	0.943	10	30		ACEELO
N#CCC[NH+]1CC=CC1	39073615	171073582	/nfs/dbraw/zinc/07/35/82/171073582.db2.gz	RKFGNBISKGQZJF-UHFFFAOYSA-N	1	2	122.171	0.772	10	30		ACEELO
N/C(=N/O)[C@@H]([NH3+])c1ccco1	39090775	171075007	/nfs/dbraw/zinc/07/50/07/171075007.db2.gz	RPIJOJDLGNGLNO-YFKPBYRVSA-N	1	2	155.157	0.026	10	30		ACEELO
N/C(=N/O)[C@H]([NH3+])c1ccco1	39090776	171075098	/nfs/dbraw/zinc/07/50/98/171075098.db2.gz	RPIJOJDLGNGLNO-RXMQYKEDSA-N	1	2	155.157	0.026	10	30		ACEELO
N#CC1([NH3+])CCC(O)CC1	39118590	171076410	/nfs/dbraw/zinc/07/64/10/171076410.db2.gz	VPCOJUNPRISSIE-UHFFFAOYSA-N	1	2	140.186	0.142	10	30		ACEELO
CC1(C)COCC[N@@H+]1CC=O	43803426	171089096	/nfs/dbraw/zinc/08/90/96/171089096.db2.gz	XYIAXMPKZVHKLT-UHFFFAOYSA-N	1	2	157.213	0.296	10	30		ACEELO
CC1(C)COCC[N@H+]1CC=O	43803426	171089097	/nfs/dbraw/zinc/08/90/97/171089097.db2.gz	XYIAXMPKZVHKLT-UHFFFAOYSA-N	1	2	157.213	0.296	10	30		ACEELO
N#C[C@H]([NH3+])Cn1cc(Cl)cn1	45322247	171092069	/nfs/dbraw/zinc/09/20/69/171092069.db2.gz	PUPXXQGLNXAOEY-LURJTMIESA-N	1	2	170.603	0.387	10	30		ACEELO
N#C[C@H]([NH3+])Cn1cnc2ccccc21	45321803	171092257	/nfs/dbraw/zinc/09/22/57/171092257.db2.gz	WFOYRWFMYFIYQA-QMMMGPOBSA-N	1	2	186.218	0.887	10	30		ACEELO
N#C[C@@H](N)C[NH+]1CCCCC1	45307432	171092267	/nfs/dbraw/zinc/09/22/67/171092267.db2.gz	OTJOCYBNLHYGMA-MRVPVSSYSA-N	1	2	153.229	0.323	10	30		ACEELO
N#C[C@H](N)C[NH+]1CCCCC1	45307434	171092385	/nfs/dbraw/zinc/09/23/85/171092385.db2.gz	OTJOCYBNLHYGMA-QMMMGPOBSA-N	1	2	153.229	0.323	10	30		ACEELO
N#C[C@@H]([NH3+])CN1CCc2ccccc21	45306158	171092420	/nfs/dbraw/zinc/09/24/20/171092420.db2.gz	BOOCBSRRFXEBEE-SNVBAGLBSA-N	1	2	187.246	0.900	10	30		ACEELO
CCCN[C@@H](C#N)C[NH+]1CCCC1	45306629	171092454	/nfs/dbraw/zinc/09/24/54/171092454.db2.gz	CSMOUNKUKKYBHY-JTQLQIEISA-N	1	2	181.283	0.974	10	30		ACEELO
N#C[C@@H]([NH3+])COCC(F)(F)F	45326568	171092464	/nfs/dbraw/zinc/09/24/64/171092464.db2.gz	QZCMYYPQFIZRPM-SCSAIBSYSA-N	1	2	168.118	0.416	10	30		ACEELO
N#C[C@@H]([NH3+])Cn1cc(Cl)cn1	45322244	171092483	/nfs/dbraw/zinc/09/24/83/171092483.db2.gz	PUPXXQGLNXAOEY-ZCFIWIBFSA-N	1	2	170.603	0.387	10	30		ACEELO
N#C[C@H]([NH3+])COCC1CC1	45326358	171092489	/nfs/dbraw/zinc/09/24/89/171092489.db2.gz	QLYNKQNNZBAYRG-ZETCQYMHSA-N	1	2	140.186	0.264	10	30		ACEELO
N#C[C@H]([NH3+])COC1CCCC1	45326497	171092512	/nfs/dbraw/zinc/09/25/12/171092512.db2.gz	VZTWWJJQPLXBBJ-ZETCQYMHSA-N	1	2	154.213	0.796	10	30		ACEELO
N#C[C@@H]([NH3+])Cn1cnc2ccccc21	45321801	171092537	/nfs/dbraw/zinc/09/25/37/171092537.db2.gz	WFOYRWFMYFIYQA-MRVPVSSYSA-N	1	2	186.218	0.887	10	30		ACEELO
N#C[C@H]([NH3+])COCC(F)(F)F	45326570	171092541	/nfs/dbraw/zinc/09/25/41/171092541.db2.gz	QZCMYYPQFIZRPM-BYPYZUCNSA-N	1	2	168.118	0.416	10	30		ACEELO
CC1(C)COCCN1C[C@@](C)([NH3+])C#N	45177481	171092625	/nfs/dbraw/zinc/09/26/25/171092625.db2.gz	LNJIMFCTTRAEOG-JTQLQIEISA-N	1	2	197.282	0.338	10	30		ACEELO
N#C[C@H]([NH3+])CN1CCc2ccccc21	45306159	171092752	/nfs/dbraw/zinc/09/27/52/171092752.db2.gz	BOOCBSRRFXEBEE-JTQLQIEISA-N	1	2	187.246	0.900	10	30		ACEELO
CC1(C)COCCN1C[C@](C)([NH3+])C#N	45177479	171092768	/nfs/dbraw/zinc/09/27/68/171092768.db2.gz	LNJIMFCTTRAEOG-SNVBAGLBSA-N	1	2	197.282	0.338	10	30		ACEELO
N#C[C@@H]([NH3+])COCC1CC1	45326357	171092782	/nfs/dbraw/zinc/09/27/82/171092782.db2.gz	QLYNKQNNZBAYRG-SSDOTTSWSA-N	1	2	140.186	0.264	10	30		ACEELO
N#C[C@@H]([NH3+])COC1CCCC1	45326494	171092789	/nfs/dbraw/zinc/09/27/89/171092789.db2.gz	VZTWWJJQPLXBBJ-SSDOTTSWSA-N	1	2	154.213	0.796	10	30		ACEELO
N#C[C@@H]([NH3+])CSc1nncs1	45365226	171093061	/nfs/dbraw/zinc/09/30/61/171093061.db2.gz	SZOJUAXYFASJEJ-SCSAIBSYSA-N	1	2	186.265	0.481	10	30		ACEELO
N#C[C@@H]([NH3+])CSc1ncccn1	45365549	171093136	/nfs/dbraw/zinc/09/31/36/171093136.db2.gz	DXTGPQLDDVECKH-ZCFIWIBFSA-N	1	2	180.236	0.420	10	30		ACEELO
N#C[C@H]([NH3+])CSc1nncs1	45365229	171093278	/nfs/dbraw/zinc/09/32/78/171093278.db2.gz	SZOJUAXYFASJEJ-BYPYZUCNSA-N	1	2	186.265	0.481	10	30		ACEELO
N#C[C@H]([NH3+])CSc1ncccn1	45365552	171093473	/nfs/dbraw/zinc/09/34/73/171093473.db2.gz	DXTGPQLDDVECKH-LURJTMIESA-N	1	2	180.236	0.420	10	30		ACEELO
N#C[C@@H]([NH3+])COC1CCC1	50521390	171096672	/nfs/dbraw/zinc/09/66/72/171096672.db2.gz	XHRFTBNLBZJRQR-ZCFIWIBFSA-N	1	2	140.186	0.406	10	30		ACEELO
N#C[C@@H]([NH3+])CN1Cc2ccccc2C1	50912121	171096693	/nfs/dbraw/zinc/09/66/93/171096693.db2.gz	FKJCQFAGDZAOFK-LLVKDONJSA-N	1	2	187.246	0.853	10	30		ACEELO
N#C[C@H]([NH3+])CN1Cc2ccccc2C1	50912122	171096786	/nfs/dbraw/zinc/09/67/86/171096786.db2.gz	FKJCQFAGDZAOFK-NSHDSACASA-N	1	2	187.246	0.853	10	30		ACEELO
N#C[C@@H]([NH3+])Cn1ncc2ccccc21	50527904	171096861	/nfs/dbraw/zinc/09/68/61/171096861.db2.gz	TWSKPSYIWAMJAY-SECBINFHSA-N	1	2	186.218	0.887	10	30		ACEELO
N#C[C@H]([NH3+])COC1CCC1	50521391	171097026	/nfs/dbraw/zinc/09/70/26/171097026.db2.gz	XHRFTBNLBZJRQR-LURJTMIESA-N	1	2	140.186	0.406	10	30		ACEELO
N#C[C@H]([NH3+])Cn1ncc2ccccc21	50527907	171097096	/nfs/dbraw/zinc/09/70/96/171097096.db2.gz	TWSKPSYIWAMJAY-VIFPVBQESA-N	1	2	186.218	0.887	10	30		ACEELO
N#C[C@@H]([NH3+])COCC1CCOCC1	52156905	171097423	/nfs/dbraw/zinc/09/74/23/171097423.db2.gz	UFCVXNZUMSTQIJ-SECBINFHSA-N	1	2	184.239	0.280	10	30		ACEELO
C#CCN1CCn2cc[nH+]c2C1	60394360	171102297	/nfs/dbraw/zinc/10/22/97/171102297.db2.gz	FRMDFQBHDICSNB-UHFFFAOYSA-N	1	2	161.208	0.332	10	30		ACEELO
N#CCCN1CCn2cc[nH+]c2C1	60394372	171102343	/nfs/dbraw/zinc/10/23/43/171102343.db2.gz	ZTQFWHAODASNPX-UHFFFAOYSA-N	1	2	176.223	0.612	10	30		ACEELO
N#C[C@H]([NH3+])CCn1cc(Cl)cn1	62440326	171102450	/nfs/dbraw/zinc/10/24/50/171102450.db2.gz	PXUIAZZHEKRHOT-SSDOTTSWSA-N	1	2	184.630	0.777	10	30		ACEELO
N#C[C@@H]([NH3+])CCOC1CCOCC1	62449603	171102493	/nfs/dbraw/zinc/10/24/93/171102493.db2.gz	KBPULWTUEWBTKQ-QMMMGPOBSA-N	1	2	184.239	0.423	10	30		ACEELO
N#C[C@H]([NH3+])CCn1cccn1	62440170	171102649	/nfs/dbraw/zinc/10/26/49/171102649.db2.gz	MXTNVIKJXYBYBH-SSDOTTSWSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@H]([NH3+])CCOC1CCC1	62450437	171102679	/nfs/dbraw/zinc/10/26/79/171102679.db2.gz	YZSNUJDTEMWCEH-SSDOTTSWSA-N	1	2	154.213	0.796	10	30		ACEELO
N#C[C@@H]([NH3+])CCOC1CCC1	62450434	171102699	/nfs/dbraw/zinc/10/26/99/171102699.db2.gz	YZSNUJDTEMWCEH-ZETCQYMHSA-N	1	2	154.213	0.796	10	30		ACEELO
N#C[C@@H]([NH3+])CCn1cccn1	62440168	171102792	/nfs/dbraw/zinc/10/27/92/171102792.db2.gz	MXTNVIKJXYBYBH-ZETCQYMHSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@@H]([NH3+])CCn1cc[nH+]c1	62440001	171102854	/nfs/dbraw/zinc/10/28/54/171102854.db2.gz	SVSSACPBVPCFQT-ZETCQYMHSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@@H]([NH3+])CCn1ccnc1	62440001	171102855	/nfs/dbraw/zinc/10/28/55/171102855.db2.gz	SVSSACPBVPCFQT-ZETCQYMHSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@@H](N)CCn1cc[nH+]c1	62440001	171102858	/nfs/dbraw/zinc/10/28/58/171102858.db2.gz	SVSSACPBVPCFQT-ZETCQYMHSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@H]([NH3+])CCn1cc[nH+]c1	62440002	171103085	/nfs/dbraw/zinc/10/30/85/171103085.db2.gz	SVSSACPBVPCFQT-SSDOTTSWSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@H]([NH3+])CCn1ccnc1	62440002	171103089	/nfs/dbraw/zinc/10/30/89/171103089.db2.gz	SVSSACPBVPCFQT-SSDOTTSWSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@H](N)CCn1cc[nH+]c1	62440002	171103090	/nfs/dbraw/zinc/10/30/90/171103090.db2.gz	SVSSACPBVPCFQT-SSDOTTSWSA-N	1	2	150.185	0.124	10	30		ACEELO
N#C[C@@H]([NH3+])CSC1CCOCC1	62056301	171103124	/nfs/dbraw/zinc/10/31/24/171103124.db2.gz	DPWVHFKCXORLMG-SSDOTTSWSA-N	1	2	186.280	0.749	10	30		ACEELO
N#C[C@H]([NH3+])CSC1CCOCC1	62056302	171103180	/nfs/dbraw/zinc/10/31/80/171103180.db2.gz	DPWVHFKCXORLMG-ZETCQYMHSA-N	1	2	186.280	0.749	10	30		ACEELO
N#C[C@@H]([NH3+])CCn1cc(Cl)cn1	62440324	171103183	/nfs/dbraw/zinc/10/31/83/171103183.db2.gz	PXUIAZZHEKRHOT-ZETCQYMHSA-N	1	2	184.630	0.777	10	30		ACEELO
N#Cc1c(F)ccc([C@H]([NH3+])C[NH3+])c1[O-]	72200437	171109108	/nfs/dbraw/zinc/10/91/08/171109108.db2.gz	NCIXNEAQGRQPOT-MRVPVSSYSA-N	1	2	195.197	0.361	10	30		ACEELO
N#Cc1c(F)ccc([C@@H]([NH3+])C[NH3+])c1[O-]	72200438	171109350	/nfs/dbraw/zinc/10/93/50/171109350.db2.gz	NCIXNEAQGRQPOT-QMMMGPOBSA-N	1	2	195.197	0.361	10	30		ACEELO
N#Cc1c(F)ccc([C@H]([NH3+])CO)c1O	72197767	171109466	/nfs/dbraw/zinc/10/94/66/171109466.db2.gz	LLBOHCHPMXYIKB-MRVPVSSYSA-N	1	2	196.181	0.395	10	30		ACEELO
N#Cc1c(F)ccc([C@@H]([NH3+])CO)c1O	72197768	171109563	/nfs/dbraw/zinc/10/95/63/171109563.db2.gz	LLBOHCHPMXYIKB-QMMMGPOBSA-N	1	2	196.181	0.395	10	30		ACEELO
N#Cc1nccn2c[nH+]cc12	89195410	171133078	/nfs/dbraw/zinc/13/30/78/171133078.db2.gz	OHFHUMVMWGLDTA-UHFFFAOYSA-N	1	2	144.137	0.601	10	30		ACEELO
N#Cc1cccc(-c2n[nH]c(C[NH3+])n2)c1	95756739	171138589	/nfs/dbraw/zinc/13/85/89/171138589.db2.gz	SYWJQFGNVURVRF-UHFFFAOYSA-N	1	2	199.217	0.802	10	30		ACEELO
O=C1C=Cc2[nH+]c[nH]c2C1	100175387	171144224	/nfs/dbraw/zinc/14/42/24/171144224.db2.gz	NEQBGJLPTYIIMM-UHFFFAOYSA-N	1	2	134.138	0.548	10	30		ACEELO
N#CCC[N@@H+](CCOCCO)C1CC1	44415035	171152119	/nfs/dbraw/zinc/15/21/19/171152119.db2.gz	IHJRLJBGTUJAJI-UHFFFAOYSA-N	1	2	198.266	0.373	10	30		ACEELO
N#CCC[N@H+](CCOCCO)C1CC1	44415035	171152120	/nfs/dbraw/zinc/15/21/20/171152120.db2.gz	IHJRLJBGTUJAJI-UHFFFAOYSA-N	1	2	198.266	0.373	10	30		ACEELO
N#C[C@@H]([NH3+])COC[C@H]1CCCCO1	45326100	171152598	/nfs/dbraw/zinc/15/25/98/171152598.db2.gz	HFCNTYXWJOHROR-RKDXNWHRSA-N	1	2	184.239	0.423	10	30		ACEELO
N#C[C@H]([NH3+])COC[C@H]1CCCCO1	45326102	171152838	/nfs/dbraw/zinc/15/28/38/171152838.db2.gz	HFCNTYXWJOHROR-DTWKUNHWSA-N	1	2	184.239	0.423	10	30		ACEELO
N#C[C@@H]([NH3+])COC[C@@H]1CCCCO1	45326099	171152874	/nfs/dbraw/zinc/15/28/74/171152874.db2.gz	HFCNTYXWJOHROR-BDAKNGLRSA-N	1	2	184.239	0.423	10	30		ACEELO
N#C[C@H]([NH3+])COc1ccc(CO)cc1	45331895	171152907	/nfs/dbraw/zinc/15/29/07/171152907.db2.gz	ONDJBFRKHUFDRR-VIFPVBQESA-N	1	2	192.218	0.409	10	30		ACEELO
N#C[C@@H]([NH3+])COc1ccc(CO)cc1	45331893	171152910	/nfs/dbraw/zinc/15/29/10/171152910.db2.gz	ONDJBFRKHUFDRR-SECBINFHSA-N	1	2	192.218	0.409	10	30		ACEELO
N#C[C@@H]([NH3+])COc1cccc(CO)c1	45332314	171153003	/nfs/dbraw/zinc/15/30/03/171153003.db2.gz	UAHQCLHOTAFIPD-SECBINFHSA-N	1	2	192.218	0.409	10	30		ACEELO
N#C[C@H]([NH3+])COc1cccc(CO)c1	45332315	171153059	/nfs/dbraw/zinc/15/30/59/171153059.db2.gz	UAHQCLHOTAFIPD-VIFPVBQESA-N	1	2	192.218	0.409	10	30		ACEELO
N#C[C@H]([NH3+])COC[C@@H]1CCCCO1	45326101	171153076	/nfs/dbraw/zinc/15/30/76/171153076.db2.gz	HFCNTYXWJOHROR-IUCAKERBSA-N	1	2	184.239	0.423	10	30		ACEELO
CCCN[C@@H](C#N)Cn1cc[nH+]c1	45321476	171153434	/nfs/dbraw/zinc/15/34/34/171153434.db2.gz	NEFVEJNLIYSLLE-VIFPVBQESA-N	1	2	178.239	0.775	10	30		ACEELO
N#C[C@@H](C[NH+]1CCCC1)NC1CC1	45306637	171153490	/nfs/dbraw/zinc/15/34/90/171153490.db2.gz	RWBXTEQIALXMSB-JTQLQIEISA-N	1	2	179.267	0.726	10	30		ACEELO
N#C[C@H](Cn1cc[nH+]c1)NC1CC1	45321485	171153540	/nfs/dbraw/zinc/15/35/40/171153540.db2.gz	IPVVVWABWBZEKE-SECBINFHSA-N	1	2	176.223	0.527	10	30		ACEELO
N#C[C@@H](Cn1cc[nH+]c1)NC1CC1	45321488	171153694	/nfs/dbraw/zinc/15/36/94/171153694.db2.gz	IPVVVWABWBZEKE-VIFPVBQESA-N	1	2	176.223	0.527	10	30		ACEELO
COC(=O)[C@H]1CCC[N@@H+]1CCCC#N	50048214	171154869	/nfs/dbraw/zinc/15/48/69/171154869.db2.gz	GONIUKMOTZCOOV-SECBINFHSA-N	1	2	196.250	0.928	10	30		ACEELO
COC(=O)[C@H]1CCC[N@H+]1CCCC#N	50048214	171154870	/nfs/dbraw/zinc/15/48/70/171154870.db2.gz	GONIUKMOTZCOOV-SECBINFHSA-N	1	2	196.250	0.928	10	30		ACEELO
COC(=O)[C@@H]1CCC[N@@H+]1CCCC#N	50048212	171155206	/nfs/dbraw/zinc/15/52/06/171155206.db2.gz	GONIUKMOTZCOOV-VIFPVBQESA-N	1	2	196.250	0.928	10	30		ACEELO
COC(=O)[C@@H]1CCC[N@H+]1CCCC#N	50048212	171155207	/nfs/dbraw/zinc/15/52/07/171155207.db2.gz	GONIUKMOTZCOOV-VIFPVBQESA-N	1	2	196.250	0.928	10	30		ACEELO
N#C[C@H]([NH3+])COCC1CCOCC1	52156907	171162006	/nfs/dbraw/zinc/16/20/06/171162006.db2.gz	UFCVXNZUMSTQIJ-VIFPVBQESA-N	1	2	184.239	0.280	10	30		ACEELO
N#Cc1cccc(-c2[nH+]cn(N)c2N)c1	52838082	171162325	/nfs/dbraw/zinc/16/23/25/171162325.db2.gz	DXOYXPGPOJYYFC-UHFFFAOYSA-N	1	2	199.217	0.718	10	30		ACEELO
C[N+](C)(C)[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	5890807	171164896	/nfs/dbraw/zinc/16/48/96/171164896.db2.gz	GPPYTCRVKHULJH-QMMMGPOBSA-O	1	2	198.246	0.112	10	30	endogenous,in-man	ACEELO
C[N+](C)(C)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	5890807	171164899	/nfs/dbraw/zinc/16/48/99/171164899.db2.gz	GPPYTCRVKHULJH-QMMMGPOBSA-O	1	2	198.246	0.112	10	30	endogenous,in-man	ACEELO
C#CCOCCCc1c[nH]c[nH+]1	13560969	171166534	/nfs/dbraw/zinc/16/65/34/171166534.db2.gz	CVVRLDHHSRAFJK-UHFFFAOYSA-N	1	2	164.208	0.992	10	30		ACEELO
C#CCOCCCc1c[nH+]c[nH]1	13560969	171166536	/nfs/dbraw/zinc/16/65/36/171166536.db2.gz	CVVRLDHHSRAFJK-UHFFFAOYSA-N	1	2	164.208	0.992	10	30		ACEELO
N#CC1([NH2+]CCCO)CCCC1	20177770	171168911	/nfs/dbraw/zinc/16/89/11/171168911.db2.gz	FXECLFCWQHULSO-UHFFFAOYSA-N	1	2	168.240	0.795	10	30		ACEELO
N#CCC[NH2+]Cc1cncnc1	54767174	171174804	/nfs/dbraw/zinc/17/48/04/171174804.db2.gz	GKDODNIBSLOPSC-UHFFFAOYSA-N	1	2	162.196	0.480	10	30		ACEELO
N#CCC[NH2+]Cc1cnccn1	54765715	171175078	/nfs/dbraw/zinc/17/50/78/171175078.db2.gz	MJJLIFOAUUYHPY-UHFFFAOYSA-N	1	2	162.196	0.480	10	30		ACEELO
N#CCC[NH2+]Cc1ccncn1	54788863	171175100	/nfs/dbraw/zinc/17/51/00/171175100.db2.gz	DNNQKFSGHBBDOD-UHFFFAOYSA-N	1	2	162.196	0.480	10	30		ACEELO
CC#CC[NH+]1CCOCC1	39078578	171175651	/nfs/dbraw/zinc/17/56/51/171175651.db2.gz	MQMWRJFAKZOCTL-UHFFFAOYSA-N	1	2	139.198	0.342	10	30		ACEELO
CCCC#C[C@@H]([NH3+])C(=O)OC	39059262	171175744	/nfs/dbraw/zinc/17/57/44/171175744.db2.gz	JMWUMXVNNYWGBK-SSDOTTSWSA-N	1	2	155.197	0.290	10	30		ACEELO
CC#Cc1nnc([C@@H]([NH3+])COC)o1	83340540	171181185	/nfs/dbraw/zinc/18/11/85/171181185.db2.gz	DJDQFJGLFCDNIA-LURJTMIESA-N	1	2	181.195	0.087	10	30		ACEELO
CC#CCn1cc[nH+]c1	39073470	171181796	/nfs/dbraw/zinc/18/17/96/171181796.db2.gz	AXJBBMWLDKEDLA-UHFFFAOYSA-N	1	2	120.155	0.906	10	30		ACEELO
C=CC#C[NH+]1CCOCC1	39049423	171182765	/nfs/dbraw/zinc/18/27/65/171182765.db2.gz	YMHDELILUCQQBZ-UHFFFAOYSA-N	1	2	137.182	0.466	10	30		ACEELO
CCC[NH2+][C@@H](C#N)[C@@H]1CCOC1	26515717	171182776	/nfs/dbraw/zinc/18/27/76/171182776.db2.gz	KSNUALFAJYCDTF-BDAKNGLRSA-N	1	2	168.240	0.915	10	30		ACEELO
CCC[NH2+][C@@H](C#N)[C@H]1CCOC1	26515721	171183272	/nfs/dbraw/zinc/18/32/72/171183272.db2.gz	KSNUALFAJYCDTF-IUCAKERBSA-N	1	2	168.240	0.915	10	30		ACEELO
CCCC#C[C@H]([NH3+])C(=O)OC	39059261	171189040	/nfs/dbraw/zinc/18/90/40/171189040.db2.gz	JMWUMXVNNYWGBK-ZETCQYMHSA-N	1	2	155.197	0.290	10	30		ACEELO
C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1CC#N	42428680	171189343	/nfs/dbraw/zinc/18/93/43/171189343.db2.gz	HTGSIXFEFIMWQJ-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1CC#N	42428680	171189346	/nfs/dbraw/zinc/18/93/46/171189346.db2.gz	HTGSIXFEFIMWQJ-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
S[C@H]1[NH2+]CCS1	34183549	171191750	/nfs/dbraw/zinc/19/17/50/171191750.db2.gz	CQNZIRSBRGJNTO-GSVOUGTGSA-N	1	2	121.230	0.536	10	30		ACEELO
C#CC[N@H+]1CCC[C@H]1C(=O)OCC	50064388	171192406	/nfs/dbraw/zinc/19/24/06/171192406.db2.gz	XZYYZNDTUAFPEA-VIFPVBQESA-N	1	2	181.235	0.647	10	30		ACEELO
C#CC[N@@H+]1CCC[C@H]1C(=O)OCC	50064388	171192407	/nfs/dbraw/zinc/19/24/07/171192407.db2.gz	XZYYZNDTUAFPEA-VIFPVBQESA-N	1	2	181.235	0.647	10	30		ACEELO
C#CCC[N@@H+](C)CC(=O)OC	49832399	171192445	/nfs/dbraw/zinc/19/24/45/171192445.db2.gz	COJVAAMVXVTMEA-UHFFFAOYSA-N	1	2	155.197	0.115	10	30		ACEELO
C#CCC[N@H+](C)CC(=O)OC	49832399	171192447	/nfs/dbraw/zinc/19/24/47/171192447.db2.gz	COJVAAMVXVTMEA-UHFFFAOYSA-N	1	2	155.197	0.115	10	30		ACEELO
C#CCC[N@@H+]1CC[C@H]([NH3+])C1	50242856	171192631	/nfs/dbraw/zinc/19/26/31/171192631.db2.gz	CFITTWXUUQTQLS-QMMMGPOBSA-N	1	2	138.214	0.043	10	30		ACEELO
C#CCC[N@@H+]1CC[C@@H]([NH3+])C1	50242857	171192868	/nfs/dbraw/zinc/19/28/68/171192868.db2.gz	CFITTWXUUQTQLS-MRVPVSSYSA-N	1	2	138.214	0.043	10	30		ACEELO
Cn1nc(C#N)c2c1CC[N@H+](C)C2	82808850	171222265	/nfs/dbraw/zinc/22/22/65/171222265.db2.gz	AOESUJVIGSZDIM-UHFFFAOYSA-N	1	2	176.223	0.280	10	30		ACEELO
Cn1nc(C#N)c2c1CC[N@@H+](C)C2	82808850	171222268	/nfs/dbraw/zinc/22/22/68/171222268.db2.gz	AOESUJVIGSZDIM-UHFFFAOYSA-N	1	2	176.223	0.280	10	30		ACEELO
C#C[C@@H](O)c1c[nH+]cn1C	85171360	171223404	/nfs/dbraw/zinc/22/34/04/171223404.db2.gz	XCXJPZOJTNQGEV-SSDOTTSWSA-N	1	2	136.154	0.087	10	30		ACEELO
CC#C[C@H]1CC[C@@H](C(=O)OC)[NH2+]1	35065263	171226313	/nfs/dbraw/zinc/22/63/13/171226313.db2.gz	DKQAOLLPIYTDFQ-YUMQZZPRSA-N	1	2	167.208	0.303	10	30		ACEELO
CCC[NH2+][C@@H](C)C#N	20177378	171213569	/nfs/dbraw/zinc/21/35/69/171213569.db2.gz	YLKVFUGRWQHSBV-LURJTMIESA-N	1	2	112.176	0.898	10	30		ACEELO
CC(=O)NC1CC[NH+](CCC#N)CC1	157014206	344099504	/nfs/dbraw/zinc/09/95/04/344099504.db2.gz	UCJMAJFHNRHYAG-UHFFFAOYSA-N	1	2	195.266	0.501	10	30		ACEELO
C[C@@H]1CC(OC[C@H]([NH3+])C#N)C[C@@H](C)O1	159612487	344149645	/nfs/dbraw/zinc/14/96/45/344149645.db2.gz	OIEDCSVOVYNLTQ-IWSPIJDZSA-N	1	2	198.266	0.810	10	30		ACEELO
Cc1cc(C(NC2CC2)=[NH+]N)co1	161630753	344195272	/nfs/dbraw/zinc/19/52/72/344195272.db2.gz	UIXYALRGRJHBIT-UHFFFAOYSA-N	1	2	179.223	0.960	10	30		ACEELO
C=C[C@H]([NH2+]C)c1csnn1	163855484	344231754	/nfs/dbraw/zinc/23/17/54/344231754.db2.gz	YJHVYXJTWIBSFU-YFKPBYRVSA-N	1	2	155.226	0.985	10	30		ACEELO
CNC(N[C@@H](C)C1CCCCC1)=[NH+]N	164635947	344248113	/nfs/dbraw/zinc/24/81/13/344248113.db2.gz	TXCQZGFCVNSNCZ-QMMMGPOBSA-N	1	2	198.314	0.994	10	30		ACEELO
C#CCNc1cc(N)nc[nH+]1	165105864	344258377	/nfs/dbraw/zinc/25/83/77/344258377.db2.gz	ROYLKMMHDFZAJL-UHFFFAOYSA-N	1	2	148.169	0.104	10	30		ACEELO
C#C[C@H](C)Nc1cc(N)nc[nH+]1	165116254	344258570	/nfs/dbraw/zinc/25/85/70/344258570.db2.gz	FWXABOZYIJEUCN-LURJTMIESA-N	1	2	162.196	0.492	10	30		ACEELO
CC#CCNc1cc(N)nc[nH+]1	165112818	344258580	/nfs/dbraw/zinc/25/85/80/344258580.db2.gz	VUBARRBXMZNNFZ-UHFFFAOYSA-N	1	2	162.196	0.494	10	30		ACEELO
C=C(C)C[N@@H+]1CCC(=O)C1	167605783	344309478	/nfs/dbraw/zinc/30/94/78/344309478.db2.gz	XLBBZCGHAGCXJE-UHFFFAOYSA-N	1	2	139.198	0.837	10	30		ACEELO
C=C(C)C[N@H+]1CCC(=O)C1	167605783	344309479	/nfs/dbraw/zinc/30/94/79/344309479.db2.gz	XLBBZCGHAGCXJE-UHFFFAOYSA-N	1	2	139.198	0.837	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@@H](C(N)=O)C1	218805601	344416819	/nfs/dbraw/zinc/41/68/19/344416819.db2.gz	QHHRJKIHKGEUSY-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@@H](C(N)=O)C1	218805601	344416820	/nfs/dbraw/zinc/41/68/20/344416820.db2.gz	QHHRJKIHKGEUSY-JGVFFNPUSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H]1CN(CC[C@@](C)([NH3+])C#N)CCO1	218865302	344417468	/nfs/dbraw/zinc/41/74/68/344417468.db2.gz	GWJUWKBVBDIBNU-NXEZZACHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[NH2+][C@H](C#N)[C@@H]1CCSC1	224555529	344470214	/nfs/dbraw/zinc/47/02/14/344470214.db2.gz	NZKSKQQQINFQIN-RNFRBKRXSA-N	1	2	156.254	0.851	10	30		ACEELO
C[C@@H]1OCC[C@H]1[N@H+](C)C[C@@](C)(N)C#N	226579556	344506852	/nfs/dbraw/zinc/50/68/52/344506852.db2.gz	FXCBEPKPJWBKSK-AEJSXWLSSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@@H]1OCC[C@H]1[N@@H+](C)C[C@@](C)(N)C#N	226579556	344506854	/nfs/dbraw/zinc/50/68/54/344506854.db2.gz	FXCBEPKPJWBKSK-AEJSXWLSSA-N	1	2	197.282	0.337	10	30		ACEELO
Cc1nn(C)cc1C(NC(C)C)=[NH+]N	227433738	344530508	/nfs/dbraw/zinc/53/05/08/344530508.db2.gz	CBFKPKBTHTXYRY-UHFFFAOYSA-N	1	2	195.270	0.347	10	30		ACEELO
CO[C@@H](C)[C@](C)([NH3+])C#N	229397566	344593818	/nfs/dbraw/zinc/59/38/18/344593818.db2.gz	OLCUXDPSBPNECN-NTSWFWBYSA-N	1	2	128.175	0.262	10	30		ACEELO
CO[C@H](C)[C@@](C)([NH3+])C#N	229397558	344593827	/nfs/dbraw/zinc/59/38/27/344593827.db2.gz	OLCUXDPSBPNECN-RITPCOANSA-N	1	2	128.175	0.262	10	30		ACEELO
CO[C@@H](C)[C@@](C)([NH3+])C#N	229397546	344593853	/nfs/dbraw/zinc/59/38/53/344593853.db2.gz	OLCUXDPSBPNECN-WDSKDSINSA-N	1	2	128.175	0.262	10	30		ACEELO
C=C(C)[C@@H](NN)c1[nH]cc[nH+]1	229608814	344607137	/nfs/dbraw/zinc/60/71/37/344607137.db2.gz	RKHGKRPIAHJRRV-ZCFIWIBFSA-N	1	2	152.201	0.490	10	30		ACEELO
C=C[C@H](NN)c1[nH]cc[nH+]1	229602835	344607171	/nfs/dbraw/zinc/60/71/71/344607171.db2.gz	DYYGTDVVAMKYFG-YFKPBYRVSA-N	1	2	138.174	0.100	10	30		ACEELO
C#CC[N@@H+]1CCC(=O)[C@H](CC)C1	229749289	344613891	/nfs/dbraw/zinc/61/38/91/344613891.db2.gz	NPZVDNBKHXVPRW-SECBINFHSA-N	1	2	165.236	0.921	10	30		ACEELO
C#CC[N@H+]1CCC(=O)[C@H](CC)C1	229749289	344613892	/nfs/dbraw/zinc/61/38/92/344613892.db2.gz	NPZVDNBKHXVPRW-SECBINFHSA-N	1	2	165.236	0.921	10	30		ACEELO
C#CCCC[N@@H+]1CCC(=O)C1	229815123	344616908	/nfs/dbraw/zinc/61/69/08/344616908.db2.gz	DIIQEMOSOROBBA-UHFFFAOYSA-N	1	2	151.209	0.675	10	30		ACEELO
CCCNC(=[NH+]N)c1cncnc1	229816703	344616926	/nfs/dbraw/zinc/61/69/26/344616926.db2.gz	PJWTVETWVJIKSD-UHFFFAOYSA-N	1	2	179.227	0.097	10	30		ACEELO
CC1([NH2+]CC#N)CCOCC1	229896078	344619154	/nfs/dbraw/zinc/61/91/54/344619154.db2.gz	LCFTVXJBXXNIHZ-UHFFFAOYSA-N	1	2	154.213	0.669	10	30		ACEELO
CN[C@@]1(C#N)C[C@@H](C)[N@@H+](C2CC2)C1	229940796	344620545	/nfs/dbraw/zinc/62/05/45/344620545.db2.gz	PHLOYOOPSGNJNM-PSASIEDQSA-N	1	2	179.267	0.725	10	30		ACEELO
CN[C@@]1(C#N)C[C@@H](C)[N@H+](C2CC2)C1	229940796	344620547	/nfs/dbraw/zinc/62/05/47/344620547.db2.gz	PHLOYOOPSGNJNM-PSASIEDQSA-N	1	2	179.267	0.725	10	30		ACEELO
C[C@@H]1C[C@](N)(C#N)C[N@H+]1C1CC1	229940762	344620706	/nfs/dbraw/zinc/62/07/06/344620706.db2.gz	RIVPMPFMDCZFIM-APPZFPTMSA-N	1	2	165.240	0.464	10	30		ACEELO
CN[C@]1(C#N)C[C@@H](C)[N@H+](C2CC2)C1	229940789	344620863	/nfs/dbraw/zinc/62/08/63/344620863.db2.gz	PHLOYOOPSGNJNM-SCZZXKLOSA-N	1	2	179.267	0.725	10	30		ACEELO
CC(C)[C@@H]1C[NH2+]C[C@H](C#N)O1	230014668	344623487	/nfs/dbraw/zinc/62/34/87/344623487.db2.gz	MMYUHEPPXVTCNZ-YUMQZZPRSA-N	1	2	154.213	0.523	10	30		ACEELO
CC[C@H]1C[NH2+]C[C@@H](C#N)O1	230013477	344623574	/nfs/dbraw/zinc/62/35/74/344623574.db2.gz	RSQJPFOYJOPKBT-NKWVEPMBSA-N	1	2	140.186	0.277	10	30		ACEELO
CC(C)[C@@H]1C[NH2+]C[C@@H](C#N)O1	230014678	344623595	/nfs/dbraw/zinc/62/35/95/344623595.db2.gz	MMYUHEPPXVTCNZ-SFYZADRCSA-N	1	2	154.213	0.523	10	30		ACEELO
C#C[C@@H](CC)Nc1cc(N)[nH+]c(N)n1	230024549	344624320	/nfs/dbraw/zinc/62/43/20/344624320.db2.gz	GCDQFFCXABDYRS-LURJTMIESA-N	1	2	191.238	0.465	10	30		ACEELO
C#C[C@@H](CC)Nc1cc(N)nc(N)[nH+]1	230024549	344624321	/nfs/dbraw/zinc/62/43/21/344624321.db2.gz	GCDQFFCXABDYRS-LURJTMIESA-N	1	2	191.238	0.465	10	30		ACEELO
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C[C@H](C(N)=O)[N@H+]1CC[C@](C)(C#N)C1	575522419	352522053	/nfs/dbraw/zinc/52/20/53/352522053.db2.gz	DAJICDUXVJLSLU-VXNVDRBHSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C=O)[N@@H+]1C[C@@H](C)OC[C@H]1C	575506862	352438382	/nfs/dbraw/zinc/43/83/82/352438382.db2.gz	CKFXCWHMNKYFMN-DJLDLDEBSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@@H+]([C@H](C)C=O)[C@@H]1C	575510406	352460422	/nfs/dbraw/zinc/46/04/22/352460422.db2.gz	CSPNHYPMMCMHFL-HLTSFMKQSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@H+]([C@H](C)C=O)[C@@H]1C	575510406	352460423	/nfs/dbraw/zinc/46/04/23/352460423.db2.gz	CSPNHYPMMCMHFL-HLTSFMKQSA-N	1	2	171.240	0.683	10	30		ACEELO
N#C[C@]1([C@@H]2CC[C@H]2O)CCC[NH2+]1	575576999	352759231	/nfs/dbraw/zinc/75/92/31/352759231.db2.gz	AWIAKLADFLCUJI-HLTSFMKQSA-N	1	2	166.224	0.403	10	30		ACEELO
C[C@@]12COC[C@@H]1C[N@H+](CC#N)C2	595756924	352921546	/nfs/dbraw/zinc/92/15/46/352921546.db2.gz	HTJFJQUXBGVMSZ-DTWKUNHWSA-N	1	2	166.224	0.478	10	30		ACEELO
COc1cccc(/C(C[NH3+])=N\O)c1	103472999	325615972	/nfs/dbraw/zinc/61/59/72/325615972.db2.gz	AYQBKVLYVDZEKO-LUAWRHEFSA-N	1	2	180.207	0.832	10	30		ACEELO
CCOC(=O)C1=C(O)CC[N@H+](C)C1	2481843	342972534	/nfs/dbraw/zinc/97/25/34/342972534.db2.gz	UDGODBDKBUNTCY-VQHVLOKHSA-N	1	2	185.223	0.697	10	30		ACEELO
CCOC(=O)C1=C(O)CC[N@@H+](C)C1	2481843	342972536	/nfs/dbraw/zinc/97/25/36/342972536.db2.gz	UDGODBDKBUNTCY-VQHVLOKHSA-N	1	2	185.223	0.697	10	30		ACEELO
Cc1ccc(C)c(NC(N)=[NH+]N)c1	6070553	343012419	/nfs/dbraw/zinc/01/24/19/343012419.db2.gz	OYRWWSWJVFDFKU-UHFFFAOYSA-N	1	2	178.239	0.713	10	30		ACEELO
Cc1ccccc1NC(N)=[NH+]N	6071848	343012804	/nfs/dbraw/zinc/01/28/04/343012804.db2.gz	PBILDRQGKPPITH-UHFFFAOYSA-N	1	2	164.212	0.405	10	30		ACEELO
CNC(Nc1ccccc1)=[NH+]N	17023479	343045597	/nfs/dbraw/zinc/04/55/97/343045597.db2.gz	ZFTUJYCWEWJUBD-UHFFFAOYSA-N	1	2	164.212	0.357	10	30	in-vitro	ACEELO
CC(C)[N@H+](C)CC#N	19471942	343055935	/nfs/dbraw/zinc/05/59/35/343055935.db2.gz	OKVCJTAEKCLWKS-UHFFFAOYSA-N	1	2	112.176	0.850	10	30		ACEELO
CC(C)[N@@H+](C)CC#N	19471942	343055938	/nfs/dbraw/zinc/05/59/38/343055938.db2.gz	OKVCJTAEKCLWKS-UHFFFAOYSA-N	1	2	112.176	0.850	10	30		ACEELO
C[N+](C)(C)CCCCC(=O)/C=N/O	20275764	343070962	/nfs/dbraw/zinc/07/09/62/343070962.db2.gz	GOYSDACKOMCIHL-UHFFFAOYSA-O	1	2	187.263	0.892	10	30		ACEELO
C/[NH+]=C(\C)OC	32152700	343098673	/nfs/dbraw/zinc/09/86/73/343098673.db2.gz	ZVSTUQXCWRZVJO-SNAWJCMRSA-N	1	2	87.122	0.681	10	30		ACEELO
CC[C@H](C)[C@@H]([NH3+])C#N	34144003	343111756	/nfs/dbraw/zinc/11/17/56/343111756.db2.gz	WYCYTTXKDCBDRD-WDSKDSINSA-N	1	2	112.176	0.883	10	30		ACEELO
C[NH2+]C1(C#N)CCOCC1	36305013	343143214	/nfs/dbraw/zinc/14/32/14/343143214.db2.gz	REHYPCRCNMIAOF-UHFFFAOYSA-N	1	2	140.186	0.279	10	30		ACEELO
C[N@H+](CC#N)C1CCOCC1	36321100	343143868	/nfs/dbraw/zinc/14/38/68/343143868.db2.gz	NIYAXEBKPPZFIO-UHFFFAOYSA-N	1	2	154.213	0.621	10	30		ACEELO
C[N@@H+](CC#N)C1CCOCC1	36321100	343143871	/nfs/dbraw/zinc/14/38/71/343143871.db2.gz	NIYAXEBKPPZFIO-UHFFFAOYSA-N	1	2	154.213	0.621	10	30		ACEELO
Cc1nn(C)c([N@H+](C)CCC#N)c1N	36748979	343148486	/nfs/dbraw/zinc/14/84/86/343148486.db2.gz	RZZHBCWQSQIZFC-UHFFFAOYSA-N	1	2	193.254	0.661	10	30		ACEELO
Cc1nn(C)c([N@@H+](C)CCC#N)c1N	36748979	343148487	/nfs/dbraw/zinc/14/84/87/343148487.db2.gz	RZZHBCWQSQIZFC-UHFFFAOYSA-N	1	2	193.254	0.661	10	30		ACEELO
CC(C)[NH2+][C@H](C#N)[C@@H]1CCOC1	36924683	343154666	/nfs/dbraw/zinc/15/46/66/343154666.db2.gz	WMLZTYDKXKUPSB-RKDXNWHRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)[NH2+][C@@H](C#N)[C@@H]1CCOC1	36924682	343154693	/nfs/dbraw/zinc/15/46/93/343154693.db2.gz	WMLZTYDKXKUPSB-BDAKNGLRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)[NH2+][C@@]1(C#N)CN2CCC1CC2	36924626	343154775	/nfs/dbraw/zinc/15/47/75/343154775.db2.gz	UDVMSLDACYEANU-NSHDSACASA-N	1	2	193.294	0.972	10	30		ACEELO
CC(C)[NH2+][C@]1(C#N)CN2CCC1CC2	36924625	343154801	/nfs/dbraw/zinc/15/48/01/343154801.db2.gz	UDVMSLDACYEANU-LLVKDONJSA-N	1	2	193.294	0.972	10	30		ACEELO
C[N@H+](CC(N)=O)[C@H]1CCCC[C@@H]1C#N	37268498	343164558	/nfs/dbraw/zinc/16/45/58/343164558.db2.gz	HUAIYXKFJFOYHZ-BDAKNGLRSA-N	1	2	195.266	0.486	10	30		ACEELO
C[N@@H+](CC(N)=O)[C@H]1CCCC[C@@H]1C#N	37268498	343164560	/nfs/dbraw/zinc/16/45/60/343164560.db2.gz	HUAIYXKFJFOYHZ-BDAKNGLRSA-N	1	2	195.266	0.486	10	30		ACEELO
C[N@H+](CC(N)=O)[C@@H]1CCC[C@@H]1C#N	37268492	343164630	/nfs/dbraw/zinc/16/46/30/343164630.db2.gz	ODLZPMOXRUYKEP-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[N@@H+](CC(N)=O)[C@@H]1CCC[C@@H]1C#N	37268492	343164633	/nfs/dbraw/zinc/16/46/33/343164633.db2.gz	ODLZPMOXRUYKEP-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[N@H+](CC(N)=O)[C@@H]1CCCC[C@@H]1C#N	37268496	343164832	/nfs/dbraw/zinc/16/48/32/343164832.db2.gz	HUAIYXKFJFOYHZ-RKDXNWHRSA-N	1	2	195.266	0.486	10	30		ACEELO
C[N@@H+](CC(N)=O)[C@@H]1CCCC[C@@H]1C#N	37268496	343164836	/nfs/dbraw/zinc/16/48/36/343164836.db2.gz	HUAIYXKFJFOYHZ-RKDXNWHRSA-N	1	2	195.266	0.486	10	30		ACEELO
C[N@H+](CC(N)=O)[C@H]1CCC[C@@H]1C#N	37268494	343164892	/nfs/dbraw/zinc/16/48/92/343164892.db2.gz	ODLZPMOXRUYKEP-SFYZADRCSA-N	1	2	181.239	0.096	10	30		ACEELO
CNC(=O)C[N@H+](C)[C@@H]1CCC[C@@H]1C#N	37270599	343165345	/nfs/dbraw/zinc/16/53/45/343165345.db2.gz	ACNYERFIROWGTJ-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N	37270599	343165348	/nfs/dbraw/zinc/16/53/48/343165348.db2.gz	ACNYERFIROWGTJ-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C#N	37270601	343165448	/nfs/dbraw/zinc/16/54/48/343165448.db2.gz	ACNYERFIROWGTJ-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C#N	37270601	343165452	/nfs/dbraw/zinc/16/54/52/343165452.db2.gz	ACNYERFIROWGTJ-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
C[NH+](C)C1(C#N)CCC1	37354706	343165702	/nfs/dbraw/zinc/16/57/02/343165702.db2.gz	ZZEAKIPYKTYAIS-UHFFFAOYSA-N	1	2	124.187	0.994	10	30		ACEELO
C[C@H]1CCC[N@@H+]1CC#N	37910722	343180317	/nfs/dbraw/zinc/18/03/17/343180317.db2.gz	KFKYAPHITBFAPH-ZETCQYMHSA-N	1	2	124.187	0.994	10	30		ACEELO
C[C@H]1CCC[N@H+]1CC#N	37910722	343180318	/nfs/dbraw/zinc/18/03/18/343180318.db2.gz	KFKYAPHITBFAPH-ZETCQYMHSA-N	1	2	124.187	0.994	10	30		ACEELO
C[C@H](C#N)[NH2+]CC1CC1	37946913	343182461	/nfs/dbraw/zinc/18/24/61/343182461.db2.gz	QAGWNQSQUJEMEF-ZCFIWIBFSA-N	1	2	124.187	0.898	10	30		ACEELO
CC(=O)ONC(=[NH2+])c1cccnc1	38825884	343191148	/nfs/dbraw/zinc/19/11/48/343191148.db2.gz	PVLUBQFJUMTXOO-UHFFFAOYSA-N	1	2	179.179	0.265	10	30		ACEELO
Cc1c[nH+]cc(C#N)c1N	39051075	343193768	/nfs/dbraw/zinc/19/37/68/343193768.db2.gz	WTDBDWKAHGBXJG-UHFFFAOYSA-N	1	2	133.154	0.844	10	30		ACEELO
Cc1[nH+]ccc(N)c1C#N	39051073	343193800	/nfs/dbraw/zinc/19/38/00/343193800.db2.gz	MAEDMVLZNLJOAF-UHFFFAOYSA-N	1	2	133.154	0.844	10	30		ACEELO
Cc1nc(N)c(CC#N)c[nH+]1	39052758	343193969	/nfs/dbraw/zinc/19/39/69/343193969.db2.gz	PIFWOOXZXJOBLF-UHFFFAOYSA-N	1	2	148.169	0.433	10	30		ACEELO
C[NH+]1CCN(C(=S)C#N)CC1	39113648	343200117	/nfs/dbraw/zinc/20/01/17/343200117.db2.gz	ZQLRSLRIZSKSNM-UHFFFAOYSA-N	1	2	169.253	0.085	10	30		ACEELO
C[C@H](S)C(=O)N1CC[NH+](C)CC1	39115295	343201595	/nfs/dbraw/zinc/20/15/95/343201595.db2.gz	DAKBYHKEUCMJTA-ZETCQYMHSA-N	1	2	188.296	0.079	10	30		ACEELO
CC(C)[NH+]1CC(OS(C)(=O)=O)C1	39304771	343209925	/nfs/dbraw/zinc/20/99/25/343209925.db2.gz	XMYVPFWEJAQKHB-UHFFFAOYSA-N	1	2	193.268	0.055	10	30		ACEELO
Cc1cc(C#N)nc(-n2cc[nH+]c2)n1	40435065	343218489	/nfs/dbraw/zinc/21/84/89/343218489.db2.gz	PMEVTUMKXSSDDH-UHFFFAOYSA-N	1	2	185.190	0.842	10	30		ACEELO
C[NH2+]C1(C#N)CCSCC1	41048761	343226994	/nfs/dbraw/zinc/22/69/94/343226994.db2.gz	FPDLYKDDONYTGN-UHFFFAOYSA-N	1	2	156.254	0.995	10	30		ACEELO
C=CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1	41392716	343234886	/nfs/dbraw/zinc/23/48/86/343234886.db2.gz	CKQCRUQXLNPZOV-MRVPVSSYSA-N	1	2	189.280	0.291	10	30		ACEELO
C=CC[N@@H+](C)[C@H]1CCS(=O)(=O)C1	41392718	343235002	/nfs/dbraw/zinc/23/50/02/343235002.db2.gz	CKQCRUQXLNPZOV-QMMMGPOBSA-N	1	2	189.280	0.291	10	30		ACEELO
C=CC[N@H+](C)[C@H]1CCS(=O)(=O)C1	41392718	343235004	/nfs/dbraw/zinc/23/50/04/343235004.db2.gz	CKQCRUQXLNPZOV-QMMMGPOBSA-N	1	2	189.280	0.291	10	30		ACEELO
Cc1ccc(C(N)=[NH+]N)s1	42013653	343236392	/nfs/dbraw/zinc/23/63/92/343236392.db2.gz	LTMNTCRJRZIKSO-UHFFFAOYSA-N	1	2	155.226	0.636	10	30		ACEELO
CNC(=[NH+]N)c1cccc(C)n1	42035172	343236851	/nfs/dbraw/zinc/23/68/51/343236851.db2.gz	HDFWHQUYWCWYAZ-UHFFFAOYSA-N	1	2	164.212	0.230	10	30		ACEELO
CNC(=[NH+]N)c1cc(F)ccc1F	42035281	343236874	/nfs/dbraw/zinc/23/68/74/343236874.db2.gz	SLWSQFXJGMZUOS-UHFFFAOYSA-N	1	2	185.177	0.805	10	30		ACEELO
Cc1c(C(NC2CC2)=[NH+]N)cnn1C	42036778	343237011	/nfs/dbraw/zinc/23/70/11/343237011.db2.gz	MJQMVYCVVSHSMT-UHFFFAOYSA-N	1	2	193.254	0.101	10	30		ACEELO
CCCNC(=[NH+]N)c1ccccn1	42035897	343237022	/nfs/dbraw/zinc/23/70/22/343237022.db2.gz	TWKJXMHNVAJPRK-UHFFFAOYSA-N	1	2	178.239	0.702	10	30		ACEELO
CNC(=[NH+]N)c1cccs1	42035101	343237031	/nfs/dbraw/zinc/23/70/31/343237031.db2.gz	XUEPIUNRLUMXFY-UHFFFAOYSA-N	1	2	155.226	0.588	10	30		ACEELO
CNC(=[NH+]N)c1ccoc1	42035297	343237083	/nfs/dbraw/zinc/23/70/83/343237083.db2.gz	ZJPHVMNMYSDSSW-UHFFFAOYSA-N	1	2	139.158	0.119	10	30		ACEELO
CC(C)NC(=[NH+]N)c1ccoc1	42036367	343237089	/nfs/dbraw/zinc/23/70/89/343237089.db2.gz	ARPGWUOGOCBQSP-UHFFFAOYSA-N	1	2	167.212	0.898	10	30		ACEELO
CC(C)NC(=[NH+]N)c1cnn(C)c1	42036125	343237106	/nfs/dbraw/zinc/23/71/06/343237106.db2.gz	IDLVPYZIABBSRB-UHFFFAOYSA-N	1	2	181.243	0.038	10	30		ACEELO
C[C@H](C#N)Oc1ccc[nH+]c1N	43513240	343252691	/nfs/dbraw/zinc/25/26/91/343252691.db2.gz	GDYJKUFKSRTMSR-ZCFIWIBFSA-N	1	2	163.180	0.955	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@@H]1CCCOC1	43515138	343253583	/nfs/dbraw/zinc/25/35/83/343253583.db2.gz	XAPPNLVWYVVREH-BDAKNGLRSA-N	1	2	168.240	0.915	10	30		ACEELO
C[C@H](C#N)[NH2+]C1CCC(C(N)=O)CC1	43515166	343253589	/nfs/dbraw/zinc/25/35/89/343253589.db2.gz	XDBWHVVYVBWZDM-AFPNSQJFSA-N	1	2	195.266	0.532	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@H]1CCOC1	43515194	343253625	/nfs/dbraw/zinc/25/36/25/343253625.db2.gz	DVJRZHBPFORFMW-HTQZYQBOSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@@H]1CCOC1	43515192	343253654	/nfs/dbraw/zinc/25/36/54/343253654.db2.gz	DVJRZHBPFORFMW-SFYZADRCSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@H](C#N)[NH2+]C1CCOCC1	43514942	343253750	/nfs/dbraw/zinc/25/37/50/343253750.db2.gz	LXRSIBODTYWRNJ-SSDOTTSWSA-N	1	2	154.213	0.667	10	30		ACEELO
C[C@H](/C(N)=N/O)[NH+]1CCSCC1	43515912	343254028	/nfs/dbraw/zinc/25/40/28/343254028.db2.gz	FFOCFICZYHNIBA-ZCFIWIBFSA-N	1	2	189.284	0.170	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCCC[C@@H]1CO	43522068	343254506	/nfs/dbraw/zinc/25/45/06/343254506.db2.gz	BVLATNBEXAMKHQ-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCCC[C@@H]1CO	43522068	343254509	/nfs/dbraw/zinc/25/45/09/343254509.db2.gz	BVLATNBEXAMKHQ-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)n1cc[nH+]c1	43522448	343254534	/nfs/dbraw/zinc/25/45/34/343254534.db2.gz	QIOHZPARJQADHX-ZCFIWIBFSA-N	1	2	121.143	0.968	10	30		ACEELO
CC[C@@H](C#N)[N@@H+]1CCC[C@H](O)C1	43556553	343255082	/nfs/dbraw/zinc/25/50/82/343255082.db2.gz	ZMRPUYWUFZHTCD-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@@H](C#N)[N@H+]1CCC[C@H](O)C1	43556553	343255084	/nfs/dbraw/zinc/25/50/84/343255084.db2.gz	ZMRPUYWUFZHTCD-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CCC[C@@H]1CO	43556456	343255146	/nfs/dbraw/zinc/25/51/46/343255146.db2.gz	ILLZOJRJYLXDFH-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CCC[C@@H]1CO	43556456	343255148	/nfs/dbraw/zinc/25/51/48/343255148.db2.gz	ILLZOJRJYLXDFH-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@@H](C#N)[N@H+]1CCC[C@@H]1CO	43556454	343255162	/nfs/dbraw/zinc/25/51/62/343255162.db2.gz	ILLZOJRJYLXDFH-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@@H](C#N)[N@@H+]1CCC[C@H](CO)C1	43556367	343255202	/nfs/dbraw/zinc/25/52/02/343255202.db2.gz	QUBWGNKAEKDNBQ-UWVGGRQHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@@H](C#N)[N@H+]1CCC[C@H](CO)C1	43556367	343255204	/nfs/dbraw/zinc/25/52/04/343255204.db2.gz	QUBWGNKAEKDNBQ-UWVGGRQHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CCC[C@H](O)C1	43556555	343255260	/nfs/dbraw/zinc/25/52/60/343255260.db2.gz	ZMRPUYWUFZHTCD-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CCC[C@H](O)C1	43556555	343255262	/nfs/dbraw/zinc/25/52/62/343255262.db2.gz	ZMRPUYWUFZHTCD-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CCC[C@H](CO)C1	43556368	343255342	/nfs/dbraw/zinc/25/53/42/343255342.db2.gz	QUBWGNKAEKDNBQ-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CCC[C@H](CO)C1	43556368	343255344	/nfs/dbraw/zinc/25/53/44/343255344.db2.gz	QUBWGNKAEKDNBQ-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H]1C[N@H+](CC=O)[C@H](C)CO1	43803307	343259752	/nfs/dbraw/zinc/25/97/52/343259752.db2.gz	ITUVUBWJBAKOLS-SFYZADRCSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1C[N@@H+](CC=O)[C@H](C)CO1	43803307	343259753	/nfs/dbraw/zinc/25/97/53/343259753.db2.gz	ITUVUBWJBAKOLS-SFYZADRCSA-N	1	2	157.213	0.295	10	30		ACEELO
CC1(C)C[N@H+](CC=O)CCO1	43803338	343259789	/nfs/dbraw/zinc/25/97/89/343259789.db2.gz	LRLACWPADBKWNY-UHFFFAOYSA-N	1	2	157.213	0.296	10	30		ACEELO
CC1(C)C[N@@H+](CC=O)CCO1	43803338	343259791	/nfs/dbraw/zinc/25/97/91/343259791.db2.gz	LRLACWPADBKWNY-UHFFFAOYSA-N	1	2	157.213	0.296	10	30		ACEELO
C[C@H]1C[NH+](CC=O)C[C@H](C)O1	43803184	343259887	/nfs/dbraw/zinc/25/98/87/343259887.db2.gz	BQKXJLYYPRQLTQ-YUMQZZPRSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1C[N@H+](CC=O)C[C@@H](C)O1	43803181	343260007	/nfs/dbraw/zinc/26/00/07/343260007.db2.gz	BQKXJLYYPRQLTQ-OCAPTIKFSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1C[N@@H+](CC=O)C[C@@H](C)O1	43803181	343260009	/nfs/dbraw/zinc/26/00/09/343260009.db2.gz	BQKXJLYYPRQLTQ-OCAPTIKFSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@@H]1C[N@H+](CC=O)[C@H](C)CO1	43803305	343260013	/nfs/dbraw/zinc/26/00/13/343260013.db2.gz	ITUVUBWJBAKOLS-HTQZYQBOSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@@H]1C[N@@H+](CC=O)[C@H](C)CO1	43803305	343260014	/nfs/dbraw/zinc/26/00/14/343260014.db2.gz	ITUVUBWJBAKOLS-HTQZYQBOSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]([NH2+]CCC#N)c1cnn(C)c1	44495542	343266935	/nfs/dbraw/zinc/26/69/35/343266935.db2.gz	DDLQBAGMGSKCRS-QMMMGPOBSA-N	1	2	178.239	0.984	10	30		ACEELO
C[N@H+](CCC#N)CCn1cccn1	49314536	343275205	/nfs/dbraw/zinc/27/52/05/343275205.db2.gz	DKJFGNMGNQRFEB-UHFFFAOYSA-N	1	2	178.239	0.729	10	30		ACEELO
C[N@@H+](CCC#N)CCn1cccn1	49314536	343275207	/nfs/dbraw/zinc/27/52/07/343275207.db2.gz	DKJFGNMGNQRFEB-UHFFFAOYSA-N	1	2	178.239	0.729	10	30		ACEELO
C[C@]([NH3+])(C#N)COC1CCC1	50521426	343283588	/nfs/dbraw/zinc/28/35/88/343283588.db2.gz	WSFXTMGFJKNNIR-QMMMGPOBSA-N	1	2	154.213	0.796	10	30		ACEELO
Cc1nnc(SC[C@](C)([NH3+])C#N)o1	51038717	343288357	/nfs/dbraw/zinc/28/83/57/343288357.db2.gz	LWDMLMCMTRHFBU-SSDOTTSWSA-N	1	2	198.251	0.711	10	30		ACEELO
CC#CC[N@@H+](CCC)CC(=O)OC	51666315	343291304	/nfs/dbraw/zinc/29/13/04/343291304.db2.gz	DFQRXEPGEJJILT-UHFFFAOYSA-N	1	2	183.251	0.895	10	30		ACEELO
CC#CC[N@@H+](CC(=O)OC)C(C)C	51666306	343291453	/nfs/dbraw/zinc/29/14/53/343291453.db2.gz	HXXKTOULFJGEPZ-UHFFFAOYSA-N	1	2	183.251	0.893	10	30		ACEELO
CC#CC[N@H+](CC(=O)OC)C(C)C	51666306	343291456	/nfs/dbraw/zinc/29/14/56/343291456.db2.gz	HXXKTOULFJGEPZ-UHFFFAOYSA-N	1	2	183.251	0.893	10	30		ACEELO
CNC(=[NH+]N)c1ncccc1C	51813776	343293637	/nfs/dbraw/zinc/29/36/37/343293637.db2.gz	NKDJSBBZBXEUJM-UHFFFAOYSA-N	1	2	164.212	0.230	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@H](CCO)C1	51916286	343295454	/nfs/dbraw/zinc/29/54/54/343295454.db2.gz	ODSPMXRQBXFVLV-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@H](CCO)C1	51916286	343295456	/nfs/dbraw/zinc/29/54/56/343295456.db2.gz	ODSPMXRQBXFVLV-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[NH+](C)[C@H](C#N)C1CCOCC1	52179617	343301895	/nfs/dbraw/zinc/30/18/95/343301895.db2.gz	QVEVNKVZLWRXBD-SECBINFHSA-N	1	2	168.240	0.867	10	30		ACEELO
Cc1cc(SC[C@@H]([NH3+])C#N)n(C)n1	52311715	343305668	/nfs/dbraw/zinc/30/56/68/343305668.db2.gz	MHTYXNUFTXGCRE-ZETCQYMHSA-N	1	2	196.279	0.672	10	30		ACEELO
N#CC[N@H+]1CCC[C@@H]1CCCO	52759555	343307083	/nfs/dbraw/zinc/30/70/83/343307083.db2.gz	OQRHRTHXLYLHIL-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
N#CC[N@@H+]1CCC[C@@H]1CCCO	52759555	343307084	/nfs/dbraw/zinc/30/70/84/343307084.db2.gz	OQRHRTHXLYLHIL-SECBINFHSA-N	1	2	168.240	0.747	10	30		ACEELO
N#CC[N@@H+]1CCC[C@H]1CCCO	52759556	343307156	/nfs/dbraw/zinc/30/71/56/343307156.db2.gz	OQRHRTHXLYLHIL-VIFPVBQESA-N	1	2	168.240	0.747	10	30		ACEELO
N/C(=[NH+]/O)N1CCc2ccccc21	52833257	343309057	/nfs/dbraw/zinc/30/90/57/343309057.db2.gz	JNBWKHQGJVLHBG-UHFFFAOYSA-N	1	2	177.207	0.753	10	30		ACEELO
CN(C)c1ccc(N/C(N)=[NH+]/O)cc1	52833813	343309841	/nfs/dbraw/zinc/30/98/41/343309841.db2.gz	SUFXQKTWZLGDHX-UHFFFAOYSA-N	1	2	194.238	0.868	10	30		ACEELO
COc1ccc(N(C)/C(N)=[NH+]/O)cc1	52834307	343309997	/nfs/dbraw/zinc/30/99/97/343309997.db2.gz	PJIGBMOXXZJAKT-UHFFFAOYSA-N	1	2	195.222	0.835	10	30		ACEELO
Cc1ccc(F)c(C(N)=[NH+]N)c1	52999438	343312056	/nfs/dbraw/zinc/31/20/56/343312056.db2.gz	JIYHWBLJHOKBKL-UHFFFAOYSA-N	1	2	167.187	0.713	10	30		ACEELO
CNC(=[NH+]N)c1cccc(F)c1F	54215073	343319926	/nfs/dbraw/zinc/31/99/26/343319926.db2.gz	JIFNEGXUAGSECQ-UHFFFAOYSA-N	1	2	185.177	0.805	10	30		ACEELO
C[C@H](C#N)CNCc1[nH+]ccn1C	54181538	343320051	/nfs/dbraw/zinc/32/00/51/343320051.db2.gz	UADRGGVWTDLRJV-MRVPVSSYSA-N	1	2	178.239	0.669	10	30		ACEELO
O=C[C@H]1CCC[N@H+](Cc2ncno2)C1	54237190	343320336	/nfs/dbraw/zinc/32/03/36/343320336.db2.gz	LRVUMLRRGHACNX-QMMMGPOBSA-N	1	2	195.222	0.481	10	30		ACEELO
O=C[C@H]1CCC[N@@H+](Cc2ncno2)C1	54237190	343320338	/nfs/dbraw/zinc/32/03/38/343320338.db2.gz	LRVUMLRRGHACNX-QMMMGPOBSA-N	1	2	195.222	0.481	10	30		ACEELO
CNC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H]1C=O	54238109	343320617	/nfs/dbraw/zinc/32/06/17/343320617.db2.gz	WMFIPDDGIIINJS-RKDXNWHRSA-N	1	2	198.266	0.174	10	30		ACEELO
CNC(=O)[C@@H](C)[N@H+]1CCCC[C@@H]1C=O	54238109	343320619	/nfs/dbraw/zinc/32/06/19/343320619.db2.gz	WMFIPDDGIIINJS-RKDXNWHRSA-N	1	2	198.266	0.174	10	30		ACEELO
O=CC1CC[NH+](Cc2ncno2)CC1	54239460	343320804	/nfs/dbraw/zinc/32/08/04/343320804.db2.gz	BUNWPICITLEMDC-UHFFFAOYSA-N	1	2	195.222	0.481	10	30		ACEELO
N#C[C@H]([NH3+])Cc1ccc(O)cc1	59106615	343342182	/nfs/dbraw/zinc/34/21/82/343342182.db2.gz	VRAUBEZVWJCOIH-MRVPVSSYSA-N	1	2	162.192	0.786	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1ccc(O)cc1	59106614	343342365	/nfs/dbraw/zinc/34/23/65/343342365.db2.gz	VRAUBEZVWJCOIH-QMMMGPOBSA-N	1	2	162.192	0.786	10	30		ACEELO
COCC(C)(C)[C@H]([NH3+])C#N	59722028	343347116	/nfs/dbraw/zinc/34/71/16/343347116.db2.gz	AKVCJLALKYLGGH-ZCFIWIBFSA-N	1	2	142.202	0.510	10	30		ACEELO
COCC(C)(C)[C@@H]([NH3+])C#N	59722029	343347263	/nfs/dbraw/zinc/34/72/63/343347263.db2.gz	AKVCJLALKYLGGH-LURJTMIESA-N	1	2	142.202	0.510	10	30		ACEELO
C[C@@H](CC#N)[N@@H+]1CCNC(=O)CC1	59894429	343348175	/nfs/dbraw/zinc/34/81/75/343348175.db2.gz	CPKUDGGMRTZWFM-QMMMGPOBSA-N	1	2	181.239	0.110	10	30		ACEELO
C[C@@H](CC#N)[N@H+]1CCNC(=O)CC1	59894429	343348176	/nfs/dbraw/zinc/34/81/76/343348176.db2.gz	CPKUDGGMRTZWFM-QMMMGPOBSA-N	1	2	181.239	0.110	10	30		ACEELO
C[C@H](CC#N)[N@@H+]1CCNC(=O)CC1	59894432	343348322	/nfs/dbraw/zinc/34/83/22/343348322.db2.gz	CPKUDGGMRTZWFM-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
C[C@H](CC#N)[N@H+]1CCNC(=O)CC1	59894432	343348325	/nfs/dbraw/zinc/34/83/25/343348325.db2.gz	CPKUDGGMRTZWFM-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
CN(C)c1cc[nH+]c(/C(N)=N\O)c1	61813611	343364093	/nfs/dbraw/zinc/36/40/93/343364093.db2.gz	XEDPZRVIYNMSRE-UHFFFAOYSA-N	1	2	180.211	0.242	10	30		ACEELO
CC1(C)CC[NH+](C[C@@H](N)C#N)CC1	61821682	343364629	/nfs/dbraw/zinc/36/46/29/343364629.db2.gz	MQXXOGZUKVVLTN-VIFPVBQESA-N	1	2	181.283	0.959	10	30		ACEELO
CC1(C)CC[NH+](C[C@H](N)C#N)CC1	61821681	343364685	/nfs/dbraw/zinc/36/46/85/343364685.db2.gz	MQXXOGZUKVVLTN-SECBINFHSA-N	1	2	181.283	0.959	10	30		ACEELO
N#Cc1ncn(CCn2cc[nH+]c2)n1	61842806	343364816	/nfs/dbraw/zinc/36/48/16/343364816.db2.gz	HTLGECHVHRYIIB-UHFFFAOYSA-N	1	2	188.194	0.046	10	30		ACEELO
N#C[C@]1(NC2CC2)CC[N@@H+](C2CC2)C1	61990859	343368734	/nfs/dbraw/zinc/36/87/34/343368734.db2.gz	MBOKALSYORQUCU-LLVKDONJSA-N	1	2	191.278	0.869	10	30		ACEELO
N#C[C@@]1(NC2CC2)CC[N@@H+](C2CC2)C1	61990858	343368961	/nfs/dbraw/zinc/36/89/61/343368961.db2.gz	MBOKALSYORQUCU-NSHDSACASA-N	1	2	191.278	0.869	10	30		ACEELO
N#C[C@@]1(NC2CC2)CC[N@H+](C2CC2)C1	61990858	343368962	/nfs/dbraw/zinc/36/89/62/343368962.db2.gz	MBOKALSYORQUCU-NSHDSACASA-N	1	2	191.278	0.869	10	30		ACEELO
CC[C@H](CC#N)[N@@H+]1CCNC(=O)CC1	62100438	343370757	/nfs/dbraw/zinc/37/07/57/343370757.db2.gz	ZSIFQDBEPHSQSU-SECBINFHSA-N	1	2	195.266	0.501	10	30		ACEELO
CC[C@@H](CC#N)[N@@H+]1CCNC(=O)CC1	62100437	343370782	/nfs/dbraw/zinc/37/07/82/343370782.db2.gz	ZSIFQDBEPHSQSU-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
CC[C@@H](CC#N)[N@H+]1CCNC(=O)CC1	62100437	343370784	/nfs/dbraw/zinc/37/07/84/343370784.db2.gz	ZSIFQDBEPHSQSU-VIFPVBQESA-N	1	2	195.266	0.501	10	30		ACEELO
C[C@H](C#N)CN1CCn2cc[nH+]c2C1	62251862	343373258	/nfs/dbraw/zinc/37/32/58/343373258.db2.gz	TWRQSJAWQHDKDF-SECBINFHSA-N	1	2	190.250	0.858	10	30		ACEELO
C[C@@H](C#N)CN1CCn2cc[nH+]c2C1	62251864	343373402	/nfs/dbraw/zinc/37/34/02/343373402.db2.gz	TWRQSJAWQHDKDF-VIFPVBQESA-N	1	2	190.250	0.858	10	30		ACEELO
N#CCC(=O)N1CCn2cc[nH+]c2C1	62255291	343373470	/nfs/dbraw/zinc/37/34/70/343373470.db2.gz	SEMLGEBJTLRLOX-UHFFFAOYSA-N	1	2	190.206	0.139	10	30		ACEELO
CCCOCC[C@@H]([NH3+])C#N	62447847	343373909	/nfs/dbraw/zinc/37/39/09/343373909.db2.gz	BAOPOUONLJBGIL-SSDOTTSWSA-N	1	2	142.202	0.654	10	30		ACEELO
Cc1nc(C)n(CC[C@@H]([NH3+])C#N)n1	62440570	343373913	/nfs/dbraw/zinc/37/39/13/343373913.db2.gz	BJJGIUPNWVSJGP-MRVPVSSYSA-N	1	2	179.227	0.136	10	30		ACEELO
CCCOCC[C@H]([NH3+])C#N	62447845	343373936	/nfs/dbraw/zinc/37/39/36/343373936.db2.gz	BAOPOUONLJBGIL-ZETCQYMHSA-N	1	2	142.202	0.654	10	30		ACEELO
Cc1nc(C)n(CC[C@H]([NH3+])C#N)n1	62440569	343374000	/nfs/dbraw/zinc/37/40/00/343374000.db2.gz	BJJGIUPNWVSJGP-QMMMGPOBSA-N	1	2	179.227	0.136	10	30		ACEELO
Cc1cc(C)n(CC[C@@H]([NH3+])C#N)n1	62440093	343374076	/nfs/dbraw/zinc/37/40/76/343374076.db2.gz	DSFRGAZAOWUZRJ-SECBINFHSA-N	1	2	178.239	0.741	10	30		ACEELO
O=CCC[NH+]1CCC(=O)CC1	62540715	343374904	/nfs/dbraw/zinc/37/49/04/343374904.db2.gz	SPUNOTYPDNNKCK-UHFFFAOYSA-N	1	2	155.197	0.240	10	30		ACEELO
CC(C)NC(=[NH+]N)c1cn[nH]c1	62779962	343379611	/nfs/dbraw/zinc/37/96/11/343379611.db2.gz	JCHRGVHWZWNPHB-UHFFFAOYSA-N	1	2	167.216	0.028	10	30		ACEELO
CC(C)(C)NC(=[NH+]N)c1cn[nH]c1	62779966	343379632	/nfs/dbraw/zinc/37/96/32/343379632.db2.gz	XNHOBGROHSMYLI-UHFFFAOYSA-N	1	2	181.243	0.418	10	30		ACEELO
N[NH+]=C(NC1CCCC1)c1cn[nH]c1	62779968	343379874	/nfs/dbraw/zinc/37/98/74/343379874.db2.gz	RYMAMRUPOKOTNE-UHFFFAOYSA-N	1	2	193.254	0.562	10	30		ACEELO
C#CC[N@@H+](C)[C@@H](C)CC#N	63087711	343401577	/nfs/dbraw/zinc/40/15/77/343401577.db2.gz	VEBRBIIRERTXSN-QMMMGPOBSA-N	1	2	136.198	0.854	10	30		ACEELO
C#CC[N@H+](C)[C@@H](C)CC#N	63087711	343401578	/nfs/dbraw/zinc/40/15/78/343401578.db2.gz	VEBRBIIRERTXSN-QMMMGPOBSA-N	1	2	136.198	0.854	10	30		ACEELO
C#CC[N@@H+](C)[C@H](C)CC#N	63087712	343401605	/nfs/dbraw/zinc/40/16/05/343401605.db2.gz	VEBRBIIRERTXSN-MRVPVSSYSA-N	1	2	136.198	0.854	10	30		ACEELO
C#CC[N@H+](C)[C@H](C)CC#N	63087712	343401606	/nfs/dbraw/zinc/40/16/06/343401606.db2.gz	VEBRBIIRERTXSN-MRVPVSSYSA-N	1	2	136.198	0.854	10	30		ACEELO
C[NH+](C)C[C@](N)(C#N)C1CC1	68898800	343413763	/nfs/dbraw/zinc/41/37/63/343413763.db2.gz	WXTCJRSAYOGIFY-MRVPVSSYSA-N	1	2	153.229	0.179	10	30		ACEELO
C[NH+](C)C[C@@](N)(C#N)C1CC1	68898793	343413800	/nfs/dbraw/zinc/41/38/00/343413800.db2.gz	WXTCJRSAYOGIFY-QMMMGPOBSA-N	1	2	153.229	0.179	10	30		ACEELO
Cc1cnn(C[C@@]([NH3+])(C#N)C2CC2)c1	68904252	343414387	/nfs/dbraw/zinc/41/43/87/343414387.db2.gz	GLGIWCOJURDWBW-JTQLQIEISA-N	1	2	190.250	0.823	10	30		ACEELO
N#C[C@@](N)(Cn1cc[nH+]c1)C1CC1	68903805	343414424	/nfs/dbraw/zinc/41/44/24/343414424.db2.gz	ZDGHXESOAJGNRK-SECBINFHSA-N	1	2	176.223	0.514	10	30		ACEELO
N#C[C@]([NH3+])(Cn1cccn1)C1CC1	68904071	343414430	/nfs/dbraw/zinc/41/44/30/343414430.db2.gz	YUNASMRSWIFMIX-VIFPVBQESA-N	1	2	176.223	0.514	10	30		ACEELO
CSC[C@@]([NH3+])(C#N)C1CC1	68909833	343414449	/nfs/dbraw/zinc/41/44/49/343414449.db2.gz	LJGHRBXBUATWEI-ZETCQYMHSA-N	1	2	156.254	0.980	10	30		ACEELO
N#C[C@](N)(Cn1cc[nH+]c1)C1CC1	68903798	343414532	/nfs/dbraw/zinc/41/45/32/343414532.db2.gz	ZDGHXESOAJGNRK-VIFPVBQESA-N	1	2	176.223	0.514	10	30		ACEELO
N#C[C@@]([NH3+])(Cn1cccn1)C1CC1	68904075	343414539	/nfs/dbraw/zinc/41/45/39/343414539.db2.gz	YUNASMRSWIFMIX-SECBINFHSA-N	1	2	176.223	0.514	10	30		ACEELO
CSC[C@]([NH3+])(C#N)C1CC1	68909837	343414603	/nfs/dbraw/zinc/41/46/03/343414603.db2.gz	LJGHRBXBUATWEI-SSDOTTSWSA-N	1	2	156.254	0.980	10	30		ACEELO
COC[C@@]([NH3+])(C#N)C1CC1	68906578	343414623	/nfs/dbraw/zinc/41/46/23/343414623.db2.gz	LPYFADJKNYMKHL-ZETCQYMHSA-N	1	2	140.186	0.264	10	30		ACEELO
COC[C@]([NH3+])(C#N)C1CC1	68906582	343414651	/nfs/dbraw/zinc/41/46/51/343414651.db2.gz	LPYFADJKNYMKHL-SSDOTTSWSA-N	1	2	140.186	0.264	10	30		ACEELO
Cc1cnn(C[C@]([NH3+])(C#N)C2CC2)c1	68904259	343414722	/nfs/dbraw/zinc/41/47/22/343414722.db2.gz	GLGIWCOJURDWBW-SNVBAGLBSA-N	1	2	190.250	0.823	10	30		ACEELO
CCn1cc[nH+]c1CC=O	69048531	343423499	/nfs/dbraw/zinc/42/34/99/343423499.db2.gz	PFSXVQFSBMYYRD-UHFFFAOYSA-N	1	2	138.170	0.644	10	30		ACEELO
COCC[N@H+](CCC#N)[C@H]1CCOC1	69622616	343426864	/nfs/dbraw/zinc/42/68/64/343426864.db2.gz	AIIQCYNYJRGTFF-JTQLQIEISA-N	1	2	198.266	0.637	10	30		ACEELO
COCC[N@@H+](CCC#N)[C@H]1CCOC1	69622616	343426866	/nfs/dbraw/zinc/42/68/66/343426866.db2.gz	AIIQCYNYJRGTFF-JTQLQIEISA-N	1	2	198.266	0.637	10	30		ACEELO
C#CC(C)(C)[NH2+]Cc1c[nH]cn1	69680322	343432744	/nfs/dbraw/zinc/43/27/44/343432744.db2.gz	UIWWJYIGMUQQPL-UHFFFAOYSA-N	1	2	163.224	0.911	10	30		ACEELO
C#CC(C)(C)[NH2+]Cc1ccn[nH]1	69680212	343432755	/nfs/dbraw/zinc/43/27/55/343432755.db2.gz	ODCBEEVSQIEHJR-UHFFFAOYSA-N	1	2	163.224	0.911	10	30		ACEELO
C#CC(C)(C)[N@@H+]1CCC(=O)C1	69681927	343433183	/nfs/dbraw/zinc/43/31/83/343433183.db2.gz	ARZPEACRSIAYCH-UHFFFAOYSA-N	1	2	151.209	0.673	10	30		ACEELO
C#CC(C)(C)[N@H+]1CCC(=O)C1	69681927	343433184	/nfs/dbraw/zinc/43/31/84/343433184.db2.gz	ARZPEACRSIAYCH-UHFFFAOYSA-N	1	2	151.209	0.673	10	30		ACEELO
C#CC(C)(C)[NH2+]Cc1ncccn1	69681830	343433421	/nfs/dbraw/zinc/43/34/21/343433421.db2.gz	MSNLSAGZDXJJON-UHFFFAOYSA-N	1	2	175.235	0.978	10	30		ACEELO
C[C@H]1CSCC[N@@H+]1C/C(N)=N/O	69761017	343439876	/nfs/dbraw/zinc/43/98/76/343439876.db2.gz	APXUYZYQQORAJO-LURJTMIESA-N	1	2	189.284	0.170	10	30		ACEELO
C[C@H]1CSCC[N@H+]1C/C(N)=N/O	69761017	343439878	/nfs/dbraw/zinc/43/98/78/343439878.db2.gz	APXUYZYQQORAJO-LURJTMIESA-N	1	2	189.284	0.170	10	30		ACEELO
C[C@@H]1CSCC[N@@H+]1C/C(N)=N/O	69761016	343440066	/nfs/dbraw/zinc/44/00/66/343440066.db2.gz	APXUYZYQQORAJO-ZCFIWIBFSA-N	1	2	189.284	0.170	10	30		ACEELO
C[C@@H]1CSCC[N@H+]1C/C(N)=N/O	69761016	343440068	/nfs/dbraw/zinc/44/00/68/343440068.db2.gz	APXUYZYQQORAJO-ZCFIWIBFSA-N	1	2	189.284	0.170	10	30		ACEELO
C#CC[NH2+]Cc1nonc1C	69794423	343442096	/nfs/dbraw/zinc/44/20/96/343442096.db2.gz	SWYNEEZKEHOZIZ-UHFFFAOYSA-N	1	2	151.169	0.101	10	30		ACEELO
CC1(C)CCC[N@H+](C[C@@H](N)C#N)C1	69793805	343442111	/nfs/dbraw/zinc/44/21/11/343442111.db2.gz	WGSVMRNSCQGNOS-VIFPVBQESA-N	1	2	181.283	0.959	10	30		ACEELO
CC1(C)CCC[N@@H+](C[C@@H](N)C#N)C1	69793805	343442113	/nfs/dbraw/zinc/44/21/13/343442113.db2.gz	WGSVMRNSCQGNOS-VIFPVBQESA-N	1	2	181.283	0.959	10	30		ACEELO
CC1(C)CCC[N@H+](C[C@H](N)C#N)C1	69793803	343442206	/nfs/dbraw/zinc/44/22/06/343442206.db2.gz	WGSVMRNSCQGNOS-SECBINFHSA-N	1	2	181.283	0.959	10	30		ACEELO
CC1(C)CCC[N@@H+](C[C@H](N)C#N)C1	69793803	343442209	/nfs/dbraw/zinc/44/22/09/343442209.db2.gz	WGSVMRNSCQGNOS-SECBINFHSA-N	1	2	181.283	0.959	10	30		ACEELO
C#CC(C)(C)[NH2+]Cc1nonc1C	69795308	343442470	/nfs/dbraw/zinc/44/24/70/343442470.db2.gz	MGWURCCLOGDLPL-UHFFFAOYSA-N	1	2	179.223	0.879	10	30		ACEELO
C#CCc1ccc[nH+]c1N	69841358	343444751	/nfs/dbraw/zinc/44/47/51/343444751.db2.gz	RAQSUTFMQFACNG-UHFFFAOYSA-N	1	2	132.166	0.840	10	30		ACEELO
CO[C@@H]1CCC[C@H](/C(N)=[NH+]/O)C1	69848381	343447279	/nfs/dbraw/zinc/44/72/79/343447279.db2.gz	URXBNLCECOIITH-NKWVEPMBSA-N	1	2	172.228	0.938	10	30		ACEELO
CO[C@H]1CCC[C@@H](/C(N)=[NH+]/O)C1	69848387	343447361	/nfs/dbraw/zinc/44/73/61/343447361.db2.gz	URXBNLCECOIITH-RQJHMYQMSA-N	1	2	172.228	0.938	10	30		ACEELO
CO[C@H]1CCC[C@H](/C(N)=[NH+]/O)C1	69848382	343447381	/nfs/dbraw/zinc/44/73/81/343447381.db2.gz	URXBNLCECOIITH-BQBZGAKWSA-N	1	2	172.228	0.938	10	30		ACEELO
C[NH2+][C@@]1(C#N)CCO[C@@H](C)C1	69892766	343452151	/nfs/dbraw/zinc/45/21/51/343452151.db2.gz	YEQIPGONWMARGU-YUMQZZPRSA-N	1	2	154.213	0.667	10	30		ACEELO
C[NH2+][C@]1(C#N)CCO[C@@H](C)C1	69892771	343452155	/nfs/dbraw/zinc/45/21/55/343452155.db2.gz	YEQIPGONWMARGU-JGVFFNPUSA-N	1	2	154.213	0.667	10	30		ACEELO
C[NH2+][C@]1(C#N)CCO[C@H](C)C1	69892768	343452295	/nfs/dbraw/zinc/45/22/95/343452295.db2.gz	YEQIPGONWMARGU-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
C[NH2+][C@@]1(C#N)CCO[C@H](C)C1	69892763	343452478	/nfs/dbraw/zinc/45/24/78/343452478.db2.gz	YEQIPGONWMARGU-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
Nc1cc(CC=O)cc[nH+]1	69942076	343458143	/nfs/dbraw/zinc/45/81/43/343458143.db2.gz	FGBATJVNDGGABK-UHFFFAOYSA-N	1	2	136.154	0.405	10	30		ACEELO
Nc1[nH+]cccc1CC=O	69943997	343459120	/nfs/dbraw/zinc/45/91/20/343459120.db2.gz	ZMANGCAVDYDQEM-UHFFFAOYSA-N	1	2	136.154	0.405	10	30		ACEELO
COCCOCC[N@H+](C)CCC#N	70027338	343467884	/nfs/dbraw/zinc/46/78/84/343467884.db2.gz	DVICFTKFIJSPNK-UHFFFAOYSA-N	1	2	186.255	0.495	10	30		ACEELO
COCCOCC[N@@H+](C)CCC#N	70027338	343467885	/nfs/dbraw/zinc/46/78/85/343467885.db2.gz	DVICFTKFIJSPNK-UHFFFAOYSA-N	1	2	186.255	0.495	10	30		ACEELO
N#Cc1cnc(-n2cc[nH+]c2)cn1	70581737	343494885	/nfs/dbraw/zinc/49/48/85/343494885.db2.gz	WAIQSCOFXZTUBN-UHFFFAOYSA-N	1	2	171.163	0.534	10	30		ACEELO
CC[C@@]([NH3+])(C#N)COC	70624628	343506793	/nfs/dbraw/zinc/50/67/93/343506793.db2.gz	XLINLXPLPRECAT-ZCFIWIBFSA-N	1	2	128.175	0.264	10	30		ACEELO
Cc1ccnn1C[C@@]([NH3+])(C#N)C1CC1	70629926	343509204	/nfs/dbraw/zinc/50/92/04/343509204.db2.gz	MXJWCVDFUWJWLU-JTQLQIEISA-N	1	2	190.250	0.823	10	30		ACEELO
Cc1ccnn1C[C@](C)([NH3+])C#N	70629900	343509214	/nfs/dbraw/zinc/50/92/14/343509214.db2.gz	YOTBCEBILUPVNE-MRVPVSSYSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccnn1C[C@@H]([NH3+])C#N	70629919	343509268	/nfs/dbraw/zinc/50/92/68/343509268.db2.gz	BASLDGQUFQYZSA-ZETCQYMHSA-N	1	2	150.185	0.042	10	30		ACEELO
Cc1ccnn1C[C@]([NH3+])(C#N)C1CC1	70629927	343509299	/nfs/dbraw/zinc/50/92/99/343509299.db2.gz	MXJWCVDFUWJWLU-SNVBAGLBSA-N	1	2	190.250	0.823	10	30		ACEELO
Cc1ccnn1C[C@@](C)([NH3+])C#N	70629901	343509304	/nfs/dbraw/zinc/50/93/04/343509304.db2.gz	YOTBCEBILUPVNE-QMMMGPOBSA-N	1	2	164.212	0.433	10	30		ACEELO
Cc1ccn(C[C@@H]([NH3+])C#N)n1	70629855	343509360	/nfs/dbraw/zinc/50/93/60/343509360.db2.gz	WAARFJGCISJLAF-ZETCQYMHSA-N	1	2	150.185	0.042	10	30		ACEELO
Cc1c(Cl)cnn1C[C@@H]([NH3+])C#N	70630514	343509791	/nfs/dbraw/zinc/50/97/91/343509791.db2.gz	QKJGVOSDXQVDKH-LURJTMIESA-N	1	2	184.630	0.696	10	30		ACEELO
Cc1nn(C[C@H]([NH3+])C#N)cc1Cl	70630493	343509912	/nfs/dbraw/zinc/50/99/12/343509912.db2.gz	IXNUGXBDYUTXHI-ZCFIWIBFSA-N	1	2	184.630	0.696	10	30		ACEELO
Cc1c(Cl)cnn1C[C@H]([NH3+])C#N	70630513	343510054	/nfs/dbraw/zinc/51/00/54/343510054.db2.gz	QKJGVOSDXQVDKH-ZCFIWIBFSA-N	1	2	184.630	0.696	10	30		ACEELO
CNC(=[NH+]N)c1ccc(Cl)cn1	70657755	343520706	/nfs/dbraw/zinc/52/07/06/343520706.db2.gz	ZGXULAYAHCOODY-UHFFFAOYSA-N	1	2	184.630	0.575	10	30		ACEELO
CCNC(=[NH+]N)c1ccc(Cl)cn1	70657756	343520795	/nfs/dbraw/zinc/52/07/95/343520795.db2.gz	ZZNVXBKGYGXRHR-UHFFFAOYSA-N	1	2	198.657	0.965	10	30		ACEELO
N[NH+]=C(N)c1ccc(Cl)cn1	70657762	343521030	/nfs/dbraw/zinc/52/10/30/343521030.db2.gz	CZVHOGGVEMDJOO-UHFFFAOYSA-N	1	2	170.603	0.314	10	30		ACEELO
CC[C@@H](O)C[N@@H+]1CCC[C@@H]1C#N	70662362	343521894	/nfs/dbraw/zinc/52/18/94/343521894.db2.gz	JSYKBSLFQWSFNB-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@@H](O)C[N@H+]1CCC[C@@H]1C#N	70662362	343521896	/nfs/dbraw/zinc/52/18/96/343521896.db2.gz	JSYKBSLFQWSFNB-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](O)C[N@@H+]1CCC[C@@H]1C#N	70662361	343522030	/nfs/dbraw/zinc/52/20/30/343522030.db2.gz	JSYKBSLFQWSFNB-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC[C@H](O)C[N@H+]1CCC[C@@H]1C#N	70662361	343522032	/nfs/dbraw/zinc/52/20/32/343522032.db2.gz	JSYKBSLFQWSFNB-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
CC(C)(O)C[N@H+]1CCC[C@@H]1C#N	70662457	343522228	/nfs/dbraw/zinc/52/22/28/343522228.db2.gz	LELOSNUKMLUNKX-MRVPVSSYSA-N	1	2	168.240	0.745	10	30		ACEELO
CC(C)(O)C[N@@H+]1CCC[C@@H]1C#N	70662457	343522227	/nfs/dbraw/zinc/52/22/27/343522227.db2.gz	LELOSNUKMLUNKX-MRVPVSSYSA-N	1	2	168.240	0.745	10	30		ACEELO
CC(C)(O)C[N@@H+]1CCC[C@H]1C#N	70662458	343522284	/nfs/dbraw/zinc/52/22/84/343522284.db2.gz	LELOSNUKMLUNKX-QMMMGPOBSA-N	1	2	168.240	0.745	10	30		ACEELO
CC(C)(O)C[N@H+]1CCC[C@H]1C#N	70662458	343522286	/nfs/dbraw/zinc/52/22/86/343522286.db2.gz	LELOSNUKMLUNKX-QMMMGPOBSA-N	1	2	168.240	0.745	10	30		ACEELO
CNC(=O)[C@H](C)[N@@H+]1CCC[C@H](C#N)C1	70663258	343522603	/nfs/dbraw/zinc/52/26/03/343522603.db2.gz	KICIBQBSYXLPTL-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@H](C)[N@H+]1CCC[C@H](C#N)C1	70663258	343522606	/nfs/dbraw/zinc/52/26/06/343522606.db2.gz	KICIBQBSYXLPTL-DTWKUNHWSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C#N)C1	70663259	343522741	/nfs/dbraw/zinc/52/27/41/343522741.db2.gz	KICIBQBSYXLPTL-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C#N)C1	70663259	343522742	/nfs/dbraw/zinc/52/27/42/343522742.db2.gz	KICIBQBSYXLPTL-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
Cc1n[nH]cc1C(NC1CC1)=[NH+]N	70706143	343526149	/nfs/dbraw/zinc/52/61/49/343526149.db2.gz	OSZVQTQHOPDPRL-UHFFFAOYSA-N	1	2	179.227	0.090	10	30		ACEELO
Cc1n[nH]cc1C(NC(C)C)=[NH+]N	70706140	343526190	/nfs/dbraw/zinc/52/61/90/343526190.db2.gz	IGXNNRLRASDZOC-UHFFFAOYSA-N	1	2	181.243	0.336	10	30		ACEELO
CCCNC(=[NH+]N)c1c[nH]nc1C	70706137	343526257	/nfs/dbraw/zinc/52/62/57/343526257.db2.gz	OSDHTTWPUOMIPW-UHFFFAOYSA-N	1	2	181.243	0.338	10	30		ACEELO
Nc1[nH+]cccc1CCC=O	70738990	343527845	/nfs/dbraw/zinc/52/78/45/343527845.db2.gz	ZJXAWZUTKSZAEO-UHFFFAOYSA-N	1	2	150.181	0.795	10	30		ACEELO
Cc1nnc(SC[C@H]([NH3+])C#N)n1C	71125011	343550858	/nfs/dbraw/zinc/55/08/58/343550858.db2.gz	SOIIUKOVXXMAAC-ZCFIWIBFSA-N	1	2	197.267	0.067	10	30		ACEELO
Cc1nnc(SC[C@@H]([NH3+])C#N)n1C	71125013	343550994	/nfs/dbraw/zinc/55/09/94/343550994.db2.gz	SOIIUKOVXXMAAC-LURJTMIESA-N	1	2	197.267	0.067	10	30		ACEELO
C[C@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C#N	71609595	343557121	/nfs/dbraw/zinc/55/71/21/343557121.db2.gz	WTDQOCXXUUNNQK-BQBZGAKWSA-N	1	2	184.239	0.815	10	30		ACEELO
N#C[C@@H]([NH3+])CC1CC1	72208566	343562835	/nfs/dbraw/zinc/56/28/35/343562835.db2.gz	MGLRKAJKQXEANF-LURJTMIESA-N	1	2	110.160	0.637	10	30		ACEELO
N#C[C@H]([NH3+])CC1CC1	72208567	343563169	/nfs/dbraw/zinc/56/31/69/343563169.db2.gz	MGLRKAJKQXEANF-ZCFIWIBFSA-N	1	2	110.160	0.637	10	30		ACEELO
CC1=[NH+]C2C(=O)C=CC(=O)[C@H]2N1C	75568313	343577833	/nfs/dbraw/zinc/57/78/33/343577833.db2.gz	FMSMATIKFXSIMH-SECBINFHSA-N	1	2	178.191	0.627	10	30		ACEELO
Cc1c(C[NH2+]C[C@H](C)C#N)cnn1C	86552071	343652522	/nfs/dbraw/zinc/65/25/22/343652522.db2.gz	RAIZUOXHSGOYNK-MRVPVSSYSA-N	1	2	192.266	0.978	10	30		ACEELO
Cc1c(C[NH2+]C[C@@H](C)C#N)cnn1C	86552070	343652557	/nfs/dbraw/zinc/65/25/57/343652557.db2.gz	RAIZUOXHSGOYNK-QMMMGPOBSA-N	1	2	192.266	0.978	10	30		ACEELO
C#CCc1[nH+]ccn1C	86749258	343654436	/nfs/dbraw/zinc/65/44/36/343654436.db2.gz	SUGJMGKRCZBHDV-UHFFFAOYSA-N	1	2	120.155	0.596	10	30		ACEELO
C=C[C@H](NN)c1c[nH+]cn1C	97640601	343702956	/nfs/dbraw/zinc/70/29/56/343702956.db2.gz	ZIMOXGHFLHHLPY-LURJTMIESA-N	1	2	152.201	0.111	10	30		ACEELO
Cn1cc[nH+]c1Cn1ccnc1C#N	87343010	343660002	/nfs/dbraw/zinc/66/00/02/343660002.db2.gz	MFQFQKOSFYFQRD-UHFFFAOYSA-N	1	2	187.206	0.537	10	30		ACEELO
N#Cc1nccn1CCn1cc[nH+]c1	87343113	343660305	/nfs/dbraw/zinc/66/03/05/343660305.db2.gz	FNPRNKDHGAFEHN-UHFFFAOYSA-N	1	2	187.206	0.651	10	30		ACEELO
C#CCC[C@@H]([NH3+])C#N	88189504	343668742	/nfs/dbraw/zinc/66/87/42/343668742.db2.gz	VQUMDZXFOFLSSC-ZCFIWIBFSA-N	1	2	108.144	0.251	10	30		ACEELO
C#CCC[C@H]([NH3+])C#N	88189503	343668813	/nfs/dbraw/zinc/66/88/13/343668813.db2.gz	VQUMDZXFOFLSSC-LURJTMIESA-N	1	2	108.144	0.251	10	30		ACEELO
COC(=O)[C@H]1CC[N@H+](CCC#N)C1	88300365	343670444	/nfs/dbraw/zinc/67/04/44/343670444.db2.gz	COPRDJVPLKRUIN-QMMMGPOBSA-N	1	2	182.223	0.395	10	30		ACEELO
COC(=O)[C@H]1CC[N@@H+](CCC#N)C1	88300365	343670445	/nfs/dbraw/zinc/67/04/45/343670445.db2.gz	COPRDJVPLKRUIN-QMMMGPOBSA-N	1	2	182.223	0.395	10	30		ACEELO
COC(=O)[C@@H]1CC[N@H+](CCC#N)C1	88300363	343670532	/nfs/dbraw/zinc/67/05/32/343670532.db2.gz	COPRDJVPLKRUIN-MRVPVSSYSA-N	1	2	182.223	0.395	10	30		ACEELO
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C#C[C@@H]([NH3+])c1ncc(C)cn1	132663970	343902391	/nfs/dbraw/zinc/90/23/91/343902391.db2.gz	KORAHGVAQYMPNO-SSDOTTSWSA-N	1	2	147.181	0.418	10	30		ACEELO
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C#CCC[N@H+]1CCCC(=O)C1	134206081	343936660	/nfs/dbraw/zinc/93/66/60/343936660.db2.gz	VFMZRERKUYKELA-UHFFFAOYSA-N	1	2	151.209	0.675	10	30		ACEELO
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CN[C@]1(C#N)CCC[N@@H+](C)C1	134315850	343939234	/nfs/dbraw/zinc/93/92/34/343939234.db2.gz	MEEWBBJILZLBLC-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
CCC[NH2+][C@@]1(C#N)CCCN(C)C1	134315989	343939262	/nfs/dbraw/zinc/93/92/62/343939262.db2.gz	PNHGZLZZVHGVJC-SNVBAGLBSA-N	1	2	181.283	0.974	10	30		ACEELO
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C#CC(=O)[C@H]([NH3+])c1ccccc1	135339942	343958799	/nfs/dbraw/zinc/95/87/99/343958799.db2.gz	GRVRPUXYYIKAAN-SNVBAGLBSA-N	1	2	159.188	0.889	10	30		ACEELO
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CCOC(=O)C#Cc1c[nH+]cn1C	138114447	343988168	/nfs/dbraw/zinc/98/81/68/343988168.db2.gz	XNUBBXFBAJYNAG-UHFFFAOYSA-N	1	2	178.191	0.335	10	30		ACEELO
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C[C@H]1COC[C@H](C)[NH+]1CC=O	140034489	343997925	/nfs/dbraw/zinc/99/79/25/343997925.db2.gz	IMGZORUEZWBXHG-YUMQZZPRSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1COC[C@@H](C)[N@@H+]1CC=O	140034340	343997930	/nfs/dbraw/zinc/99/79/30/343997930.db2.gz	IMGZORUEZWBXHG-OCAPTIKFSA-N	1	2	157.213	0.295	10	30		ACEELO
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C[C@@H]1COC[C@@H](C)[NH+]1CC=O	140034202	343997993	/nfs/dbraw/zinc/99/79/93/343997993.db2.gz	IMGZORUEZWBXHG-HTQZYQBOSA-N	1	2	157.213	0.295	10	30		ACEELO
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CN[NH+]=C(N)c1cccc(C)n1	142417247	344012684	/nfs/dbraw/zinc/01/26/84/344012684.db2.gz	SRSYAEYWYOTQCB-UHFFFAOYSA-N	1	2	164.212	0.230	10	30		ACEELO
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CCN[C@]1(C#N)C[C@H](C)[N@H+](C)C1	148103621	344047774	/nfs/dbraw/zinc/04/77/74/344047774.db2.gz	CXLKDXWDOWGJHL-IUCAKERBSA-N	1	2	167.256	0.582	10	30		ACEELO
CCN[C@]1(C#N)C[C@H](C)[N@@H+](C)C1	148103621	344047776	/nfs/dbraw/zinc/04/77/76/344047776.db2.gz	CXLKDXWDOWGJHL-IUCAKERBSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@@]1(C#N)C[C@H](C)[N@H+](C)C1	148103361	344047845	/nfs/dbraw/zinc/04/78/45/344047845.db2.gz	KBTKMMXHQATWEN-JGVFFNPUSA-N	1	2	153.229	0.192	10	30		ACEELO
CN[C@@]1(C#N)C[C@H](C)[N@@H+](C)C1	148103361	344047848	/nfs/dbraw/zinc/04/78/48/344047848.db2.gz	KBTKMMXHQATWEN-JGVFFNPUSA-N	1	2	153.229	0.192	10	30		ACEELO
CN[C@@]1(C#N)C[C@@H](C)[N@H+](C)C1	148103164	344047899	/nfs/dbraw/zinc/04/78/99/344047899.db2.gz	KBTKMMXHQATWEN-HTQZYQBOSA-N	1	2	153.229	0.192	10	30		ACEELO
CN[C@@]1(C#N)C[C@@H](C)[N@@H+](C)C1	148103164	344047900	/nfs/dbraw/zinc/04/79/00/344047900.db2.gz	KBTKMMXHQATWEN-HTQZYQBOSA-N	1	2	153.229	0.192	10	30		ACEELO
CN[C@]1(C#N)C[C@H](C)[N@H+](C)C1	148102951	344047931	/nfs/dbraw/zinc/04/79/31/344047931.db2.gz	KBTKMMXHQATWEN-YUMQZZPRSA-N	1	2	153.229	0.192	10	30		ACEELO
CN[C@]1(C#N)C[C@H](C)[N@@H+](C)C1	148102951	344047932	/nfs/dbraw/zinc/04/79/32/344047932.db2.gz	KBTKMMXHQATWEN-YUMQZZPRSA-N	1	2	153.229	0.192	10	30		ACEELO
CCN[C@]1(C#N)C[C@@H](C)[N@H+](C)C1	148104010	344048011	/nfs/dbraw/zinc/04/80/11/344048011.db2.gz	CXLKDXWDOWGJHL-BDAKNGLRSA-N	1	2	167.256	0.582	10	30		ACEELO
CCN[C@]1(C#N)C[C@@H](C)[N@@H+](C)C1	148104010	344048014	/nfs/dbraw/zinc/04/80/14/344048014.db2.gz	CXLKDXWDOWGJHL-BDAKNGLRSA-N	1	2	167.256	0.582	10	30		ACEELO
CCN[C@@]1(C#N)C[C@@H](C)[N@H+](C)C1	148104204	344048139	/nfs/dbraw/zinc/04/81/39/344048139.db2.gz	CXLKDXWDOWGJHL-RKDXNWHRSA-N	1	2	167.256	0.582	10	30		ACEELO
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CN[C@]1(C#N)C[C@@H](C)[N@H+](C)C1	148102781	344048252	/nfs/dbraw/zinc/04/82/52/344048252.db2.gz	KBTKMMXHQATWEN-SFYZADRCSA-N	1	2	153.229	0.192	10	30		ACEELO
CN[C@]1(C#N)C[C@@H](C)[N@@H+](C)C1	148102781	344048254	/nfs/dbraw/zinc/04/82/54/344048254.db2.gz	KBTKMMXHQATWEN-SFYZADRCSA-N	1	2	153.229	0.192	10	30		ACEELO
CCN[C@@]1(C#N)C[C@H](C)[N@H+](C)C1	148103804	344048264	/nfs/dbraw/zinc/04/82/64/344048264.db2.gz	CXLKDXWDOWGJHL-DTWKUNHWSA-N	1	2	167.256	0.582	10	30		ACEELO
CCN[C@@]1(C#N)C[C@H](C)[N@@H+](C)C1	148103804	344048267	/nfs/dbraw/zinc/04/82/67/344048267.db2.gz	CXLKDXWDOWGJHL-DTWKUNHWSA-N	1	2	167.256	0.582	10	30		ACEELO
C[C@@H]1CC[C@H]([C@H]([NH3+])C#N)O1	149044123	344061619	/nfs/dbraw/zinc/06/16/19/344061619.db2.gz	NTBCYDYQYGRRHA-FSDSQADBSA-N	1	2	140.186	0.405	10	30		ACEELO
C[C@@H]1CC[C@@H]([C@H]([NH3+])C#N)O1	149044552	344061899	/nfs/dbraw/zinc/06/18/99/344061899.db2.gz	NTBCYDYQYGRRHA-QYNIQEEDSA-N	1	2	140.186	0.405	10	30		ACEELO
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C#CCC(=O)C[C@@H]1C[N@@H+](C)CCN1C	149310173	344064061	/nfs/dbraw/zinc/06/40/61/344064061.db2.gz	WHAORSYGMGEJEJ-SNVBAGLBSA-N	1	2	194.278	0.215	10	30		ACEELO
C#CCC(=O)C[C@@H]1C[N@H+](C)CCN1C	149310173	344064062	/nfs/dbraw/zinc/06/40/62/344064062.db2.gz	WHAORSYGMGEJEJ-SNVBAGLBSA-N	1	2	194.278	0.215	10	30		ACEELO
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C#CC(C)(C)[NH2+]Cc1nncn1C	150128876	344077341	/nfs/dbraw/zinc/07/73/41/344077341.db2.gz	HPLSCRLJKGURIO-UHFFFAOYSA-N	1	2	178.239	0.317	10	30		ACEELO
COC[C@@H](C)[C@@H]([NH3+])C#N	163474067	344224328	/nfs/dbraw/zinc/22/43/28/344224328.db2.gz	QBOWNKAZOPOETR-RITPCOANSA-N	1	2	128.175	0.120	10	30		ACEELO
C[C@@H](O)[C@H]1CC[N@@H+](CC#N)C1	159374206	344143172	/nfs/dbraw/zinc/14/31/72/344143172.db2.gz	HOLHDWMGWADBEA-SFYZADRCSA-N	1	2	154.213	0.213	10	30		ACEELO
C=C(C)[C@H]([NH3+])C#N	158865548	344134020	/nfs/dbraw/zinc/13/40/20/344134020.db2.gz	LJUWEDFJZVRHCC-RXMQYKEDSA-N	1	2	96.133	0.413	10	30		ACEELO
C=C(C)[C@@H]([NH3+])C#N	158865669	344134146	/nfs/dbraw/zinc/13/41/46/344134146.db2.gz	LJUWEDFJZVRHCC-YFKPBYRVSA-N	1	2	96.133	0.413	10	30		ACEELO
C[C@H](O)[C@@H]1CC[N@H+](CC#N)C1	159373799	344142710	/nfs/dbraw/zinc/14/27/10/344142710.db2.gz	HOLHDWMGWADBEA-JGVFFNPUSA-N	1	2	154.213	0.213	10	30		ACEELO
C[C@H](O)[C@@H]1CC[N@@H+](CC#N)C1	159373799	344142713	/nfs/dbraw/zinc/14/27/13/344142713.db2.gz	HOLHDWMGWADBEA-JGVFFNPUSA-N	1	2	154.213	0.213	10	30		ACEELO
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C[C@@H](O)[C@@H]1CC[N@@H+](CC#N)C1	159373947	344143178	/nfs/dbraw/zinc/14/31/78/344143178.db2.gz	HOLHDWMGWADBEA-HTQZYQBOSA-N	1	2	154.213	0.213	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CC[C@H]([C@@H](C)O)C1	159374476	344143450	/nfs/dbraw/zinc/14/34/50/344143450.db2.gz	RGCLHSNSBHMGFU-KXUCPTDWSA-N	1	2	182.267	0.991	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CC[C@H]([C@@H](C)O)C1	159374476	344143451	/nfs/dbraw/zinc/14/34/51/344143451.db2.gz	RGCLHSNSBHMGFU-KXUCPTDWSA-N	1	2	182.267	0.991	10	30		ACEELO
Cn1c[nH+]cc1[C@@H](O)CC=O	159404642	344143997	/nfs/dbraw/zinc/14/39/97/344143997.db2.gz	IEWWRYNLCGJOMZ-ZETCQYMHSA-N	1	2	154.169	0.043	10	30		ACEELO
Cn1c[nH+]cc1[C@H](O)CC=O	159404516	344144220	/nfs/dbraw/zinc/14/42/20/344144220.db2.gz	IEWWRYNLCGJOMZ-SSDOTTSWSA-N	1	2	154.169	0.043	10	30		ACEELO
CCNC(=[NH+]N)c1cncc(F)c1	160152184	344158716	/nfs/dbraw/zinc/15/87/16/344158716.db2.gz	MGHQAMVRDLRWAT-UHFFFAOYSA-N	1	2	182.202	0.451	10	30		ACEELO
CC(=O)N[C@H]1CC[N@H+](CCC#N)C1	160253986	344161142	/nfs/dbraw/zinc/16/11/42/344161142.db2.gz	KDULEPRZGNAUET-VIFPVBQESA-N	1	2	181.239	0.110	10	30		ACEELO
CC(=O)N[C@H]1CC[N@@H+](CCC#N)C1	160253986	344161144	/nfs/dbraw/zinc/16/11/44/344161144.db2.gz	KDULEPRZGNAUET-VIFPVBQESA-N	1	2	181.239	0.110	10	30		ACEELO
CC(=O)N[C@@H]1CC[N@H+](CCC#N)C1	160253874	344161209	/nfs/dbraw/zinc/16/12/09/344161209.db2.gz	KDULEPRZGNAUET-SECBINFHSA-N	1	2	181.239	0.110	10	30		ACEELO
CC(=O)N[C@@H]1CC[N@@H+](CCC#N)C1	160253874	344161211	/nfs/dbraw/zinc/16/12/11/344161211.db2.gz	KDULEPRZGNAUET-SECBINFHSA-N	1	2	181.239	0.110	10	30		ACEELO
O=C1C=C(NCc2[nH]cc[nH+]2)CC1	160356708	344163288	/nfs/dbraw/zinc/16/32/88/344163288.db2.gz	UUCHJRPFFBOBMY-UHFFFAOYSA-N	1	2	177.207	0.746	10	30		ACEELO
O=C1C=C(NCc2c[nH+]c[nH]2)CC1	160365563	344163536	/nfs/dbraw/zinc/16/35/36/344163536.db2.gz	HUSZHWHXMRPMGD-UHFFFAOYSA-N	1	2	177.207	0.746	10	30		ACEELO
O=C1C=C(NCc2c[nH]c[nH+]2)CC1	160365563	344163537	/nfs/dbraw/zinc/16/35/37/344163537.db2.gz	HUSZHWHXMRPMGD-UHFFFAOYSA-N	1	2	177.207	0.746	10	30		ACEELO
C#C[C@H]([NH3+])c1snnc1CC	163710700	344227553	/nfs/dbraw/zinc/22/75/53/344227553.db2.gz	IFMOCMRYYLSNOT-YFKPBYRVSA-N	1	2	167.237	0.734	10	30		ACEELO
CCn1cccc1/C(N)=[NH+]/O	160479578	344167266	/nfs/dbraw/zinc/16/72/66/344167266.db2.gz	CLFZBVSUSRCOLY-UHFFFAOYSA-N	1	2	153.185	0.603	10	30		ACEELO
CC[N@H+](CC#N)C[C@H](C)CO	160937572	344181095	/nfs/dbraw/zinc/18/10/95/344181095.db2.gz	GNXZHAAUWQPUTC-QMMMGPOBSA-N	1	2	156.229	0.460	10	30		ACEELO
CC[N@@H+](CC#N)C[C@H](C)CO	160937572	344181097	/nfs/dbraw/zinc/18/10/97/344181097.db2.gz	GNXZHAAUWQPUTC-QMMMGPOBSA-N	1	2	156.229	0.460	10	30		ACEELO
CC[N@H+](CC#N)C[C@@H](C)CO	160937441	344181260	/nfs/dbraw/zinc/18/12/60/344181260.db2.gz	GNXZHAAUWQPUTC-MRVPVSSYSA-N	1	2	156.229	0.460	10	30		ACEELO
CC[N@@H+](CC#N)C[C@@H](C)CO	160937441	344181261	/nfs/dbraw/zinc/18/12/61/344181261.db2.gz	GNXZHAAUWQPUTC-MRVPVSSYSA-N	1	2	156.229	0.460	10	30		ACEELO
C[C@@H](C#N)[N@H+](C)CC1(O)CCOCC1	161617207	344194855	/nfs/dbraw/zinc/19/48/55/344194855.db2.gz	DYVCLNLHDWQNPL-VIFPVBQESA-N	1	2	198.266	0.372	10	30		ACEELO
C[C@@H](C#N)[N@@H+](C)CC1(O)CCOCC1	161617207	344194858	/nfs/dbraw/zinc/19/48/58/344194858.db2.gz	DYVCLNLHDWQNPL-VIFPVBQESA-N	1	2	198.266	0.372	10	30		ACEELO
CNC(=[NH+]N)c1coc(C)c1	161630228	344194949	/nfs/dbraw/zinc/19/49/49/344194949.db2.gz	WPTKBUPRDIIWAW-UHFFFAOYSA-N	1	2	153.185	0.428	10	30		ACEELO
CCNC(=[NH+]N)c1coc(C)c1	161630363	344195325	/nfs/dbraw/zinc/19/53/25/344195325.db2.gz	DAYPYNBKYIIHRH-UHFFFAOYSA-N	1	2	167.212	0.818	10	30		ACEELO
C[C@H](C#N)[N@H+](C)CC1(O)CCOCC1	161617333	344195348	/nfs/dbraw/zinc/19/53/48/344195348.db2.gz	DYVCLNLHDWQNPL-SECBINFHSA-N	1	2	198.266	0.372	10	30		ACEELO
C[C@H](C#N)[N@@H+](C)CC1(O)CCOCC1	161617333	344195349	/nfs/dbraw/zinc/19/53/49/344195349.db2.gz	DYVCLNLHDWQNPL-SECBINFHSA-N	1	2	198.266	0.372	10	30		ACEELO
Cc1cc(C(N)=[NH+]N)co1	161631446	344195568	/nfs/dbraw/zinc/19/55/68/344195568.db2.gz	PXLHSANTSRREJS-UHFFFAOYSA-N	1	2	139.158	0.167	10	30		ACEELO
C[C@H](CO)C[N@@H+]1CCC[C@@H]1C#N	161953393	344201291	/nfs/dbraw/zinc/20/12/91/344201291.db2.gz	LXNITTZNHIODMK-DTWKUNHWSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@H](CO)C[N@H+]1CCC[C@@H]1C#N	161953393	344201294	/nfs/dbraw/zinc/20/12/94/344201294.db2.gz	LXNITTZNHIODMK-DTWKUNHWSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@H](CO)C[N@@H+]1CCCC[C@@H]1C#N	161953711	344201394	/nfs/dbraw/zinc/20/13/94/344201394.db2.gz	MYGMTJUEGPXTQG-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](CO)C[N@H+]1CCCC[C@@H]1C#N	161953711	344201395	/nfs/dbraw/zinc/20/13/95/344201395.db2.gz	MYGMTJUEGPXTQG-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](CO)C[N@@H+]1CCCC[C@@H]1C#N	161953780	344201533	/nfs/dbraw/zinc/20/15/33/344201533.db2.gz	MYGMTJUEGPXTQG-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](CO)C[N@H+]1CCCC[C@@H]1C#N	161953780	344201534	/nfs/dbraw/zinc/20/15/34/344201534.db2.gz	MYGMTJUEGPXTQG-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](CO)C[N@@H+]1CCC[C@@H]1C#N	161953498	344201629	/nfs/dbraw/zinc/20/16/29/344201629.db2.gz	LXNITTZNHIODMK-RKDXNWHRSA-N	1	2	168.240	0.603	10	30		ACEELO
C[C@@H](CO)C[N@H+]1CCC[C@@H]1C#N	161953498	344201630	/nfs/dbraw/zinc/20/16/30/344201630.db2.gz	LXNITTZNHIODMK-RKDXNWHRSA-N	1	2	168.240	0.603	10	30		ACEELO
COc1cccc(Cl)c1C(N)=[NH+]N	162060264	344202634	/nfs/dbraw/zinc/20/26/34/344202634.db2.gz	IZFPTVJOGYZOPY-UHFFFAOYSA-N	1	2	199.641	0.928	10	30		ACEELO
CC#CC[NH2+]Cc1csnn1	162732561	344212544	/nfs/dbraw/zinc/21/25/44/344212544.db2.gz	NDYMPVMNSAYZFJ-UHFFFAOYSA-N	1	2	167.237	0.651	10	30		ACEELO
C#CCCCN1CC[NH2+]C[C@H]1C#N	163197127	344220456	/nfs/dbraw/zinc/22/04/56/344220456.db2.gz	BTUNPWHBJHVXCZ-SNVBAGLBSA-N	1	2	177.251	0.197	10	30		ACEELO
C#CCCCN1CC[NH2+]C[C@@H]1C#N	163197006	344220581	/nfs/dbraw/zinc/22/05/81/344220581.db2.gz	BTUNPWHBJHVXCZ-JTQLQIEISA-N	1	2	177.251	0.197	10	30		ACEELO
COC[C@H](C)[C@H]([NH3+])C#N	163473817	344224153	/nfs/dbraw/zinc/22/41/53/344224153.db2.gz	QBOWNKAZOPOETR-NTSWFWBYSA-N	1	2	128.175	0.120	10	30		ACEELO
COC[C@H](C)[C@@H]([NH3+])C#N	163473975	344224186	/nfs/dbraw/zinc/22/41/86/344224186.db2.gz	QBOWNKAZOPOETR-WDSKDSINSA-N	1	2	128.175	0.120	10	30		ACEELO
COC[C@@H](C)[C@H]([NH3+])C#N	163473883	344224343	/nfs/dbraw/zinc/22/43/43/344224343.db2.gz	QBOWNKAZOPOETR-PHDIDXHHSA-N	1	2	128.175	0.120	10	30		ACEELO
C#C[C@H]([NH2+]C)c1csnn1	163713873	344227236	/nfs/dbraw/zinc/22/72/36/344227236.db2.gz	CYEUDYQOWSNWDW-YFKPBYRVSA-N	1	2	153.210	0.432	10	30		ACEELO
C#C[C@@H]([NH2+]C)c1csnn1	163714006	344227287	/nfs/dbraw/zinc/22/72/87/344227287.db2.gz	CYEUDYQOWSNWDW-RXMQYKEDSA-N	1	2	153.210	0.432	10	30		ACEELO
C#C[C@@H]([NH3+])c1snnc1CC	163710592	344227429	/nfs/dbraw/zinc/22/74/29/344227429.db2.gz	IFMOCMRYYLSNOT-RXMQYKEDSA-N	1	2	167.237	0.734	10	30		ACEELO
C#C[C@H]([NH3+])c1csnn1	163721253	344227669	/nfs/dbraw/zinc/22/76/69/344227669.db2.gz	BPGSCTZIFHADKY-BYPYZUCNSA-N	1	2	139.183	0.171	10	30		ACEELO
C#C[C@@H]([NH3+])c1csnn1	163721349	344227742	/nfs/dbraw/zinc/22/77/42/344227742.db2.gz	BPGSCTZIFHADKY-SCSAIBSYSA-N	1	2	139.183	0.171	10	30		ACEELO
C#C[C@@H]([NH2+]C)c1cnsn1	163722789	344227885	/nfs/dbraw/zinc/22/78/85/344227885.db2.gz	CUWFHOPKIKFQKH-RXMQYKEDSA-N	1	2	153.210	0.432	10	30		ACEELO
C#C[C@H]([NH2+]C)c1cnsn1	163722686	344228069	/nfs/dbraw/zinc/22/80/69/344228069.db2.gz	CUWFHOPKIKFQKH-YFKPBYRVSA-N	1	2	153.210	0.432	10	30		ACEELO
C#C[C@H]([NH3+])c1cnns1	163761968	344228970	/nfs/dbraw/zinc/22/89/70/344228970.db2.gz	QOXSMWKKCLASDU-BYPYZUCNSA-N	1	2	139.183	0.171	10	30		ACEELO
C#C[C@@H]([NH2+]CC)c1csnn1	163758456	344228984	/nfs/dbraw/zinc/22/89/84/344228984.db2.gz	KBASAFXPCWXPCD-ZCFIWIBFSA-N	1	2	167.237	0.822	10	30		ACEELO
C#C[C@H]([NH2+]CC)c1csnn1	163758345	344229073	/nfs/dbraw/zinc/22/90/73/344229073.db2.gz	KBASAFXPCWXPCD-LURJTMIESA-N	1	2	167.237	0.822	10	30		ACEELO
C#C[C@@H]([NH3+])c1cnns1	163762049	344229156	/nfs/dbraw/zinc/22/91/56/344229156.db2.gz	QOXSMWKKCLASDU-SCSAIBSYSA-N	1	2	139.183	0.171	10	30		ACEELO
C#C[C@H]([NH2+]CC)c1cnsn1	163767097	344229690	/nfs/dbraw/zinc/22/96/90/344229690.db2.gz	JUZOQNUNBVGTNS-LURJTMIESA-N	1	2	167.237	0.822	10	30		ACEELO
C#C[C@H]([NH3+])c1snnc1C	163783544	344229760	/nfs/dbraw/zinc/22/97/60/344229760.db2.gz	QNFYASVGDAKVKL-YFKPBYRVSA-N	1	2	153.210	0.480	10	30		ACEELO
C#C[C@@H]([NH3+])c1snnc1C	163783427	344229766	/nfs/dbraw/zinc/22/97/66/344229766.db2.gz	QNFYASVGDAKVKL-RXMQYKEDSA-N	1	2	153.210	0.480	10	30		ACEELO
C#C[C@@H]([NH2+]CC)c1cnsn1	163767223	344229791	/nfs/dbraw/zinc/22/97/91/344229791.db2.gz	JUZOQNUNBVGTNS-ZCFIWIBFSA-N	1	2	167.237	0.822	10	30		ACEELO
C=C[C@@H]([NH2+]C)c1cnsn1	163862438	344231689	/nfs/dbraw/zinc/23/16/89/344231689.db2.gz	BOZPHNGSGCCFQH-RXMQYKEDSA-N	1	2	155.226	0.985	10	30		ACEELO
C=C[C@@H]([NH2+]C)c1csnn1	163855595	344231807	/nfs/dbraw/zinc/23/18/07/344231807.db2.gz	YJHVYXJTWIBSFU-RXMQYKEDSA-N	1	2	155.226	0.985	10	30		ACEELO
C=C[C@H]([NH2+]C)c1cnsn1	163862317	344231874	/nfs/dbraw/zinc/23/18/74/344231874.db2.gz	BOZPHNGSGCCFQH-YFKPBYRVSA-N	1	2	155.226	0.985	10	30		ACEELO
C[C@@H]([NH2+]CC#N)[C@H]1CCOC1	164920265	344254526	/nfs/dbraw/zinc/25/45/26/344254526.db2.gz	HAZFBNOMQSXGMB-SFYZADRCSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@H]([NH2+]CC#N)[C@@H]1CCOC1	164919911	344254619	/nfs/dbraw/zinc/25/46/19/344254619.db2.gz	HAZFBNOMQSXGMB-JGVFFNPUSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@@H]([NH2+]CC#N)[C@@H]1CCOC1	164920035	344254716	/nfs/dbraw/zinc/25/47/16/344254716.db2.gz	HAZFBNOMQSXGMB-HTQZYQBOSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@H]([NH2+]CC#N)[C@H]1CCOC1	164920142	344254910	/nfs/dbraw/zinc/25/49/10/344254910.db2.gz	HAZFBNOMQSXGMB-YUMQZZPRSA-N	1	2	154.213	0.525	10	30		ACEELO
C#C[C@@H](C)Nc1cc(N)nc[nH+]1	165116375	344258249	/nfs/dbraw/zinc/25/82/49/344258249.db2.gz	FWXABOZYIJEUCN-ZCFIWIBFSA-N	1	2	162.196	0.492	10	30		ACEELO
C#CC(C)(C)Nc1cc(N)nc[nH+]1	165106279	344258397	/nfs/dbraw/zinc/25/83/97/344258397.db2.gz	WOVBQTSEMKABGQ-UHFFFAOYSA-N	1	2	176.223	0.883	10	30		ACEELO
C#CCN(C)c1cc(N)nc[nH+]1	165111599	344258420	/nfs/dbraw/zinc/25/84/20/344258420.db2.gz	IFXLUANMBCRMHJ-UHFFFAOYSA-N	1	2	162.196	0.128	10	30		ACEELO
Cn1cc[nH+]c1CC#CC(C)(C)O	165962340	344272966	/nfs/dbraw/zinc/27/29/66/344272966.db2.gz	JNFWEHZAUYETFQ-UHFFFAOYSA-N	1	2	178.235	0.737	10	30		ACEELO
C#CC(C)(C)Oc1cc(N)nc(N)[nH+]1	166002956	344273396	/nfs/dbraw/zinc/27/33/96/344273396.db2.gz	XRYMTUXMTKJBSY-UHFFFAOYSA-N	1	2	192.222	0.432	10	30		ACEELO
C#CC(C)(C)Oc1cc(N)[nH+]c(N)n1	166002956	344273398	/nfs/dbraw/zinc/27/33/98/344273398.db2.gz	XRYMTUXMTKJBSY-UHFFFAOYSA-N	1	2	192.222	0.432	10	30		ACEELO
C=CCNc1cc(N)[nH+]c(N)n1	166239757	344276881	/nfs/dbraw/zinc/27/68/81/344276881.db2.gz	VOFVHSRYRZIOOV-UHFFFAOYSA-N	1	2	165.200	0.239	10	30		ACEELO
C=CCNc1cc(N)nc(N)[nH+]1	166239757	344276882	/nfs/dbraw/zinc/27/68/82/344276882.db2.gz	VOFVHSRYRZIOOV-UHFFFAOYSA-N	1	2	165.200	0.239	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1c[nH]cn1	166475854	344282862	/nfs/dbraw/zinc/28/28/62/344282862.db2.gz	DRCMTLQNTLSXEF-ZETCQYMHSA-N	1	2	149.197	0.521	10	30		ACEELO
C#C[C@@H](C)[NH2+]Cc1c[nH]cn1	166475970	344283099	/nfs/dbraw/zinc/28/30/99/344283099.db2.gz	DRCMTLQNTLSXEF-SSDOTTSWSA-N	1	2	149.197	0.521	10	30		ACEELO
C#C[C@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1	166846795	344290604	/nfs/dbraw/zinc/29/06/04/344290604.db2.gz	ZUURMBUOZZUDLM-IUCAKERBSA-N	1	2	165.236	0.919	10	30		ACEELO
C#C[C@H](C)[N@H+]1CCC(=O)[C@@H](C)C1	166846795	344290605	/nfs/dbraw/zinc/29/06/05/344290605.db2.gz	ZUURMBUOZZUDLM-IUCAKERBSA-N	1	2	165.236	0.919	10	30		ACEELO
C#C[C@H](C)[N@@H+]1CCC(=O)[C@H](C)C1	166846707	344290739	/nfs/dbraw/zinc/29/07/39/344290739.db2.gz	ZUURMBUOZZUDLM-BDAKNGLRSA-N	1	2	165.236	0.919	10	30		ACEELO
C#C[C@H](C)[N@H+]1CCC(=O)[C@H](C)C1	166846707	344290742	/nfs/dbraw/zinc/29/07/42/344290742.db2.gz	ZUURMBUOZZUDLM-BDAKNGLRSA-N	1	2	165.236	0.919	10	30		ACEELO
C#C[C@H](C)[NH+]1CCC(=O)CC1	166847661	344290837	/nfs/dbraw/zinc/29/08/37/344290837.db2.gz	ALEPQNTVUVCYKU-QMMMGPOBSA-N	1	2	151.209	0.673	10	30		ACEELO
C#C[C@@H](C)[NH+]1CCC(=O)CC1	166847773	344290897	/nfs/dbraw/zinc/29/08/97/344290897.db2.gz	ALEPQNTVUVCYKU-MRVPVSSYSA-N	1	2	151.209	0.673	10	30		ACEELO
C[C@@H]1C[C@@H]1C[NH2+]CC#N	166881718	344291669	/nfs/dbraw/zinc/29/16/69/344291669.db2.gz	RMFDCOFAWVBBSB-RNFRBKRXSA-N	1	2	124.187	0.756	10	30		ACEELO
C[C@@H]1C[C@H]1C[NH2+]CC#N	166881894	344291730	/nfs/dbraw/zinc/29/17/30/344291730.db2.gz	RMFDCOFAWVBBSB-RQJHMYQMSA-N	1	2	124.187	0.756	10	30		ACEELO
C[C@H]1C[C@H]1C[NH2+]CC#N	166882012	344291902	/nfs/dbraw/zinc/29/19/02/344291902.db2.gz	RMFDCOFAWVBBSB-BQBZGAKWSA-N	1	2	124.187	0.756	10	30		ACEELO
C[C@H]1C[C@@H]1C[NH2+]CC#N	166881809	344291905	/nfs/dbraw/zinc/29/19/05/344291905.db2.gz	RMFDCOFAWVBBSB-NKWVEPMBSA-N	1	2	124.187	0.756	10	30		ACEELO
C[N@@H+]1CCO[C@@H](C(=O)C2=CCCO2)C1	168100889	344320617	/nfs/dbraw/zinc/32/06/17/344320617.db2.gz	JEBHOXGJIWZQCM-SECBINFHSA-N	1	2	197.234	0.190	10	30		ACEELO
C[N@H+]1CCO[C@@H](C(=O)C2=CCCO2)C1	168100889	344320619	/nfs/dbraw/zinc/32/06/19/344320619.db2.gz	JEBHOXGJIWZQCM-SECBINFHSA-N	1	2	197.234	0.190	10	30		ACEELO
C[N@@H+]1CCO[C@H](C(=O)C2=CCCO2)C1	168100775	344320929	/nfs/dbraw/zinc/32/09/29/344320929.db2.gz	JEBHOXGJIWZQCM-VIFPVBQESA-N	1	2	197.234	0.190	10	30		ACEELO
C[N@H+]1CCO[C@H](C(=O)C2=CCCO2)C1	168100775	344320931	/nfs/dbraw/zinc/32/09/31/344320931.db2.gz	JEBHOXGJIWZQCM-VIFPVBQESA-N	1	2	197.234	0.190	10	30		ACEELO
Cc1ccc(C(N)=[NH+]N)nc1C	168432784	344330765	/nfs/dbraw/zinc/33/07/65/344330765.db2.gz	FQLRFWJJRZYEKY-UHFFFAOYSA-N	1	2	164.212	0.277	10	30		ACEELO
C=CCC[N@@H+]1CCC(=O)C1	168829547	344338326	/nfs/dbraw/zinc/33/83/26/344338326.db2.gz	RQDWWBDIMJNBSN-UHFFFAOYSA-N	1	2	139.198	0.837	10	30		ACEELO
C=CCC[N@H+]1CCC(=O)C1	168829547	344338327	/nfs/dbraw/zinc/33/83/27/344338327.db2.gz	RQDWWBDIMJNBSN-UHFFFAOYSA-N	1	2	139.198	0.837	10	30		ACEELO
CON1CCC([C@@H]([NH3+])C#N)CC1	204001395	344368646	/nfs/dbraw/zinc/36/86/46/344368646.db2.gz	JPMAFJOEXYJCMA-QMMMGPOBSA-N	1	2	169.228	0.111	10	30		ACEELO
CON1CCC([C@H]([NH3+])C#N)CC1	204001382	344368929	/nfs/dbraw/zinc/36/89/29/344368929.db2.gz	JPMAFJOEXYJCMA-MRVPVSSYSA-N	1	2	169.228	0.111	10	30		ACEELO
CCC[C@@H]1C[NH2+]C[C@@H](C#N)O1	218170201	344410202	/nfs/dbraw/zinc/41/02/02/344410202.db2.gz	ZFCPYBGHLKRPTM-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
C#Cc1cc(C)cc(N)[nH+]1	209754011	344376966	/nfs/dbraw/zinc/37/69/66/344376966.db2.gz	TUCFRSWZXIHQLK-UHFFFAOYSA-N	1	2	132.166	0.954	10	30		ACEELO
C#CCC[NH2+]N(C)C	215003492	344384844	/nfs/dbraw/zinc/38/48/44/344384844.db2.gz	AWCPAVFPDMUCSK-UHFFFAOYSA-N	1	2	112.176	0.076	10	30		ACEELO
C=C(C)C[NH2+]N1CCOCC1	215097975	344386015	/nfs/dbraw/zinc/38/60/15/344386015.db2.gz	CLRDECFWSIOMGV-UHFFFAOYSA-N	1	2	156.229	0.399	10	30		ACEELO
C#C[C@](C)(O)c1cn(C)c(C)[nH+]1	215748849	344391553	/nfs/dbraw/zinc/39/15/53/344391553.db2.gz	DOAJTXZVVYQKGR-VIFPVBQESA-N	1	2	164.208	0.569	10	30		ACEELO
C#C[C@@](C)(O)c1cn(C)c(C)[nH+]1	215748797	344391611	/nfs/dbraw/zinc/39/16/11/344391611.db2.gz	DOAJTXZVVYQKGR-SECBINFHSA-N	1	2	164.208	0.569	10	30		ACEELO
C[C@H]1C[N@H+](CC=O)[C@@H](C)CO1	216383383	344397099	/nfs/dbraw/zinc/39/70/99/344397099.db2.gz	ITUVUBWJBAKOLS-YUMQZZPRSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1C[N@@H+](CC=O)[C@@H](C)CO1	216383383	344397101	/nfs/dbraw/zinc/39/71/01/344397101.db2.gz	ITUVUBWJBAKOLS-YUMQZZPRSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1CO[C@H](C)C[N@@H+]1CC=O	216383337	344397107	/nfs/dbraw/zinc/39/71/07/344397107.db2.gz	ITUVUBWJBAKOLS-JGVFFNPUSA-N	1	2	157.213	0.295	10	30		ACEELO
C[C@H]1CO[C@H](C)C[N@H+]1CC=O	216383337	344397109	/nfs/dbraw/zinc/39/71/09/344397109.db2.gz	ITUVUBWJBAKOLS-JGVFFNPUSA-N	1	2	157.213	0.295	10	30		ACEELO
CCC[C@@H]1C[NH2+]C[C@H](C#N)O1	218170342	344410056	/nfs/dbraw/zinc/41/00/56/344410056.db2.gz	ZFCPYBGHLKRPTM-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
CCC[C@H]1C[NH2+]C[C@@H](C#N)O1	218170280	344410189	/nfs/dbraw/zinc/41/01/89/344410189.db2.gz	ZFCPYBGHLKRPTM-JGVFFNPUSA-N	1	2	154.213	0.667	10	30		ACEELO
CCC[C@H]1C[NH2+]C[C@H](C#N)O1	218170422	344410287	/nfs/dbraw/zinc/41/02/87/344410287.db2.gz	ZFCPYBGHLKRPTM-YUMQZZPRSA-N	1	2	154.213	0.667	10	30		ACEELO
CC[C@@H]1COCCN1C[C@@](C)([NH3+])C#N	218840085	344416692	/nfs/dbraw/zinc/41/66/92/344416692.db2.gz	MONYEYGCQZENES-ZJUUUORDSA-N	1	2	197.282	0.338	10	30		ACEELO
CC[C@H]1COCCN1C[C@@](C)([NH3+])C#N	218840156	344416650	/nfs/dbraw/zinc/41/66/50/344416650.db2.gz	MONYEYGCQZENES-UWVGGRQHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H]1CN(C[C@@](C)([NH3+])C#N)C[C@@H](C)O1	218827127	344416717	/nfs/dbraw/zinc/41/67/17/344416717.db2.gz	YNZMFKNDDOVUNA-BBBLOLIVSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@@H](C(N)=O)C1	218805683	344416740	/nfs/dbraw/zinc/41/67/40/344416740.db2.gz	QHHRJKIHKGEUSY-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@@H](C(N)=O)C1	218805683	344416742	/nfs/dbraw/zinc/41/67/42/344416742.db2.gz	QHHRJKIHKGEUSY-HTQZYQBOSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H]1CO[C@H](C)CN1C[C@@](C)([NH3+])C#N	218834952	344416783	/nfs/dbraw/zinc/41/67/83/344416783.db2.gz	AHGHKNCRWUYWKQ-AEJSXWLSSA-N	1	2	197.282	0.337	10	30		ACEELO
C[C@H]1COCC[N@@H+]1CC[C@@](C)(N)C#N	218871692	344417142	/nfs/dbraw/zinc/41/71/42/344417142.db2.gz	ZHJOCNFHSCACES-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@H]1COCC[N@H+]1CC[C@@](C)(N)C#N	218871692	344417145	/nfs/dbraw/zinc/41/71/45/344417145.db2.gz	ZHJOCNFHSCACES-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@H]1COCCN1CC[C@@](C)([NH3+])C#N	218871692	344417147	/nfs/dbraw/zinc/41/71/47/344417147.db2.gz	ZHJOCNFHSCACES-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@H]1CN(CC[C@@](C)([NH3+])C#N)CCO1	218865362	344417381	/nfs/dbraw/zinc/41/73/81/344417381.db2.gz	GWJUWKBVBDIBNU-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H]1COCC[N@@H+]1CC[C@@](C)(N)C#N	218871636	344417450	/nfs/dbraw/zinc/41/74/50/344417450.db2.gz	ZHJOCNFHSCACES-NXEZZACHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H]1COCC[N@H+]1CC[C@@](C)(N)C#N	218871636	344417451	/nfs/dbraw/zinc/41/74/51/344417451.db2.gz	ZHJOCNFHSCACES-NXEZZACHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H]1COCCN1CC[C@@](C)([NH3+])C#N	218871636	344417452	/nfs/dbraw/zinc/41/74/52/344417452.db2.gz	ZHJOCNFHSCACES-NXEZZACHSA-N	1	2	197.282	0.338	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+]1CCC[C@@H]1C	219171397	344420546	/nfs/dbraw/zinc/42/05/46/344420546.db2.gz	SIENKJPMTZJJTG-IUCAKERBSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@@H](C#N)C[N@H+]1CCC[C@@H]1C	219171397	344420547	/nfs/dbraw/zinc/42/05/47/344420547.db2.gz	SIENKJPMTZJJTG-IUCAKERBSA-N	1	2	167.256	0.582	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+]1CC[C@@H](C)C1	219229015	344421511	/nfs/dbraw/zinc/42/15/11/344421511.db2.gz	UFUNNFCGCRJBDF-BDAKNGLRSA-N	1	2	167.256	0.440	10	30		ACEELO
CN[C@@H](C#N)C[N@H+]1CC[C@@H](C)C1	219229015	344421513	/nfs/dbraw/zinc/42/15/13/344421513.db2.gz	UFUNNFCGCRJBDF-BDAKNGLRSA-N	1	2	167.256	0.440	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C)o1	219372515	344422900	/nfs/dbraw/zinc/42/29/00/344422900.db2.gz	QDZWGFPFMGQEDT-UHFFFAOYSA-N	1	2	151.169	0.101	10	30		ACEELO
C[C@H](CC#N)[NH2+]C[C@@H](O)C(F)(F)F	219415580	344423454	/nfs/dbraw/zinc/42/34/54/344423454.db2.gz	XFACVHUCVZCFTG-PHDIDXHHSA-N	1	2	196.172	0.801	10	30		ACEELO
C[C@H](CC#N)[NH2+]C[C@H](O)C(F)(F)F	219415745	344423663	/nfs/dbraw/zinc/42/36/63/344423663.db2.gz	XFACVHUCVZCFTG-RITPCOANSA-N	1	2	196.172	0.801	10	30		ACEELO
C[C@@H](CC#N)[NH2+]C[C@H](O)C(F)(F)F	219415674	344423682	/nfs/dbraw/zinc/42/36/82/344423682.db2.gz	XFACVHUCVZCFTG-WDSKDSINSA-N	1	2	196.172	0.801	10	30		ACEELO
C[C@@H](CC#N)[NH2+]C[C@@H](O)C(F)(F)F	219415503	344423778	/nfs/dbraw/zinc/42/37/78/344423778.db2.gz	XFACVHUCVZCFTG-NTSWFWBYSA-N	1	2	196.172	0.801	10	30		ACEELO
CNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C)CC#N	220040479	344430277	/nfs/dbraw/zinc/43/02/77/344430277.db2.gz	ULULLALYJQIGCU-IUCAKERBSA-N	1	2	195.266	0.499	10	30		ACEELO
CNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C)CC#N	220040479	344430278	/nfs/dbraw/zinc/43/02/78/344430278.db2.gz	ULULLALYJQIGCU-IUCAKERBSA-N	1	2	195.266	0.499	10	30		ACEELO
N#CC[NH2+]C1CCSCC1	220720591	344434985	/nfs/dbraw/zinc/43/49/85/344434985.db2.gz	CQRDURIWMKGMHJ-UHFFFAOYSA-N	1	2	156.254	0.995	10	30		ACEELO
C[C@H]1CC[C@H](C(N)=O)C[N@H+]1[C@H](C)C#N	221232643	344440278	/nfs/dbraw/zinc/44/02/78/344440278.db2.gz	PQQTXKSXFVAWAE-YIZRAAEISA-N	1	2	195.266	0.484	10	30		ACEELO
C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1[C@H](C)C#N	221232643	344440280	/nfs/dbraw/zinc/44/02/80/344440280.db2.gz	PQQTXKSXFVAWAE-YIZRAAEISA-N	1	2	195.266	0.484	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1CCC[C@@H](CO)C1	221320739	344441603	/nfs/dbraw/zinc/44/16/03/344441603.db2.gz	QUBWGNKAEKDNBQ-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@H](C#N)[N@H+]1CCC[C@@H](CO)C1	221320739	344441605	/nfs/dbraw/zinc/44/16/05/344441605.db2.gz	QUBWGNKAEKDNBQ-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@@H](C#N)[N@@H+]1CCC[C@@H](CO)C1	221320689	344441883	/nfs/dbraw/zinc/44/18/83/344441883.db2.gz	QUBWGNKAEKDNBQ-ZJUUUORDSA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@@H](C#N)[N@H+]1CCC[C@@H](CO)C1	221320689	344441884	/nfs/dbraw/zinc/44/18/84/344441884.db2.gz	QUBWGNKAEKDNBQ-ZJUUUORDSA-N	1	2	182.267	0.993	10	30		ACEELO
C[NH2+][C@@]1(C#N)CC[C@H]1C	221519700	344444318	/nfs/dbraw/zinc/44/43/18/344444318.db2.gz	AOKDSQOQRMFYKS-RNFRBKRXSA-N	1	2	124.187	0.898	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@H]1C	221519628	344444351	/nfs/dbraw/zinc/44/43/51/344444351.db2.gz	AOKDSQOQRMFYKS-RQJHMYQMSA-N	1	2	124.187	0.898	10	30		ACEELO
C[C@@H](C=O)Cc1c[nH+]cn1C	222103592	344448916	/nfs/dbraw/zinc/44/89/16/344448916.db2.gz	DCLFGTIZPYTNLC-SSDOTTSWSA-N	1	2	152.197	0.798	10	30		ACEELO
C[C@H](C=O)Cc1c[nH+]cn1C	222103529	344449366	/nfs/dbraw/zinc/44/93/66/344449366.db2.gz	DCLFGTIZPYTNLC-ZETCQYMHSA-N	1	2	152.197	0.798	10	30		ACEELO
C[C@H](C=O)Cc1cn(C)c[nH+]1	223219525	344458035	/nfs/dbraw/zinc/45/80/35/344458035.db2.gz	NTNUODBGWROFJP-ZETCQYMHSA-N	1	2	152.197	0.798	10	30		ACEELO
C/[NH+]=C(\NN)c1sc(C)nc1C	222805836	344454296	/nfs/dbraw/zinc/45/42/96/344454296.db2.gz	BGMBAVXLLDBBPF-UHFFFAOYSA-N	1	2	184.268	0.600	10	30		ACEELO
C[C@@H](C=O)Cc1cn(C)c[nH+]1	223219577	344458987	/nfs/dbraw/zinc/45/89/87/344458987.db2.gz	NTNUODBGWROFJP-SSDOTTSWSA-N	1	2	152.197	0.798	10	30		ACEELO
CC(C)(C=O)[NH+]1CC2(COC2)C1	224138952	344466182	/nfs/dbraw/zinc/46/61/82/344466182.db2.gz	JXTOJBIJUZNCAO-UHFFFAOYSA-N	1	2	169.224	0.296	10	30		ACEELO
N#CC1CC[NH+](CC=O)CC1	224120189	344466556	/nfs/dbraw/zinc/46/65/56/344466556.db2.gz	MVHYVVKMLZWINA-UHFFFAOYSA-N	1	2	152.197	0.421	10	30		ACEELO
C[NH2+][C@@H](C#N)[C@@H]1CCSC1	224555486	344470131	/nfs/dbraw/zinc/47/01/31/344470131.db2.gz	NZKSKQQQINFQIN-RQJHMYQMSA-N	1	2	156.254	0.851	10	30		ACEELO
N#C[C@@H]([NH3+])[C@@H]1CCSC1	224555044	344470196	/nfs/dbraw/zinc/47/01/96/344470196.db2.gz	MWFFTEJTLCJUFC-PHDIDXHHSA-N	1	2	142.227	0.590	10	30		ACEELO
C[NH2+][C@@H](C#N)[C@H]1CCSC1	224555574	344470279	/nfs/dbraw/zinc/47/02/79/344470279.db2.gz	NZKSKQQQINFQIN-BQBZGAKWSA-N	1	2	156.254	0.851	10	30		ACEELO
N#C[C@H]([NH3+])[C@@H]1CCSC1	224555084	344470315	/nfs/dbraw/zinc/47/03/15/344470315.db2.gz	MWFFTEJTLCJUFC-RITPCOANSA-N	1	2	142.227	0.590	10	30		ACEELO
N#C[C@@H]([NH3+])[C@H]1CCSC1	224555132	344470333	/nfs/dbraw/zinc/47/03/33/344470333.db2.gz	MWFFTEJTLCJUFC-NTSWFWBYSA-N	1	2	142.227	0.590	10	30		ACEELO
N#C[C@H]([NH3+])[C@H]1CCSC1	224555183	344470337	/nfs/dbraw/zinc/47/03/37/344470337.db2.gz	MWFFTEJTLCJUFC-WDSKDSINSA-N	1	2	142.227	0.590	10	30		ACEELO
C[NH2+][C@H](C#N)[C@H]1CCSC1	224555623	344470509	/nfs/dbraw/zinc/47/05/09/344470509.db2.gz	NZKSKQQQINFQIN-NKWVEPMBSA-N	1	2	156.254	0.851	10	30		ACEELO
O=C(S)C=Cc1c[nH]c[nH+]1	225239911	344478499	/nfs/dbraw/zinc/47/84/99/344478499.db2.gz	YJYULHLSTXZQEH-OWOJBTEDSA-N	1	2	154.194	0.879	10	30		ACEELO
C[C@@H]1CC[C@@H]([C@@H]([NH3+])C#N)O1	227078036	344521281	/nfs/dbraw/zinc/52/12/81/344521281.db2.gz	NTBCYDYQYGRRHA-VQVTYTSYSA-N	1	2	140.186	0.405	10	30		ACEELO
CC(C)C[C@@H]1C[NH2+]C[C@@H](C#N)O1	226184914	344493779	/nfs/dbraw/zinc/49/37/79/344493779.db2.gz	ZLZUKFQENGIULP-RKDXNWHRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)C[C@@H]1C[NH2+]C[C@H](C#N)O1	226184928	344494239	/nfs/dbraw/zinc/49/42/39/344494239.db2.gz	ZLZUKFQENGIULP-BDAKNGLRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)C[C@H]1C[NH2+]C[C@@H](C#N)O1	226184924	344494281	/nfs/dbraw/zinc/49/42/81/344494281.db2.gz	ZLZUKFQENGIULP-DTWKUNHWSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)C[C@H]1C[NH2+]C[C@H](C#N)O1	226184939	344494287	/nfs/dbraw/zinc/49/42/87/344494287.db2.gz	ZLZUKFQENGIULP-IUCAKERBSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)(C)OC(=O)NCC[C@H]([NH3+])C#N	226214565	344494999	/nfs/dbraw/zinc/49/49/99/344494999.db2.gz	CMQWRVMWDQVPHB-ZETCQYMHSA-N	1	2	199.254	0.752	10	30		ACEELO
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C[C@@H]1CC(OC[C@@H]([NH3+])C#N)C[C@@H](C)O1	227754546	344546617	/nfs/dbraw/zinc/54/66/17/344546617.db2.gz	OIEDCSVOVYNLTQ-HLTSFMKQSA-N	1	2	198.266	0.810	10	30		ACEELO
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CO[C@H](C)[C@](C)([NH3+])C#N	229397575	344593635	/nfs/dbraw/zinc/59/36/35/344593635.db2.gz	OLCUXDPSBPNECN-PHDIDXHHSA-N	1	2	128.175	0.262	10	30		ACEELO
C#C[C@H](C)[N@H+]1CCC[C@@H]1C[NH3+]	229563744	344604552	/nfs/dbraw/zinc/60/45/52/344604552.db2.gz	XVPATKYUBAOMAB-DTWKUNHWSA-N	1	2	152.241	0.431	10	30		ACEELO
C#C[C@@H](C)[N@@H+]1CCC[C@@H]1C[NH3+]	229563750	344604386	/nfs/dbraw/zinc/60/43/86/344604386.db2.gz	XVPATKYUBAOMAB-RKDXNWHRSA-N	1	2	152.241	0.431	10	30		ACEELO
C#C[C@@H](C)[N@H+]1CCC[C@@H]1C[NH3+]	229563750	344604387	/nfs/dbraw/zinc/60/43/87/344604387.db2.gz	XVPATKYUBAOMAB-RKDXNWHRSA-N	1	2	152.241	0.431	10	30		ACEELO
C#C[C@@H](CC)N1CC[NH2+]C[C@@H]1C#N	229562619	344604525	/nfs/dbraw/zinc/60/45/25/344604525.db2.gz	IRVAGYPSSXVJRT-UWVGGRQHSA-N	1	2	177.251	0.196	10	30		ACEELO
C#C[C@H](CC)N1CC[NH2+]C[C@@H]1C#N	229562610	344604534	/nfs/dbraw/zinc/60/45/34/344604534.db2.gz	IRVAGYPSSXVJRT-ZJUUUORDSA-N	1	2	177.251	0.196	10	30		ACEELO
C#C[C@H](C)[N@@H+]1CCC[C@@H]1C[NH3+]	229563744	344604551	/nfs/dbraw/zinc/60/45/51/344604551.db2.gz	XVPATKYUBAOMAB-DTWKUNHWSA-N	1	2	152.241	0.431	10	30		ACEELO
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C=C[C@@H](NN)c1[nH]cc[nH+]1	229602845	344607330	/nfs/dbraw/zinc/60/73/30/344607330.db2.gz	DYYGTDVVAMKYFG-RXMQYKEDSA-N	1	2	138.174	0.100	10	30		ACEELO
CC[NH2+][C@@](C)(C#N)[C@H]1CCOC1	229647036	344608623	/nfs/dbraw/zinc/60/86/23/344608623.db2.gz	BNHBTAAMCFEFKT-IUCAKERBSA-N	1	2	168.240	0.915	10	30		ACEELO
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CC[NH2+][C@@](C)(C#N)[C@@H]1CCOC1	229647018	344608682	/nfs/dbraw/zinc/60/86/82/344608682.db2.gz	BNHBTAAMCFEFKT-BDAKNGLRSA-N	1	2	168.240	0.915	10	30		ACEELO
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CC[NH2+][C@](C)(C#N)[C@H]1CCOC1	229647042	344608711	/nfs/dbraw/zinc/60/87/11/344608711.db2.gz	BNHBTAAMCFEFKT-DTWKUNHWSA-N	1	2	168.240	0.915	10	30		ACEELO
CC[NH2+][C@](C)(C#N)[C@@H]1CCOC1	229647025	344608781	/nfs/dbraw/zinc/60/87/81/344608781.db2.gz	BNHBTAAMCFEFKT-RKDXNWHRSA-N	1	2	168.240	0.915	10	30		ACEELO
C=C[C@@H](NN)c1[nH+]ccn1C	229708407	344612602	/nfs/dbraw/zinc/61/26/02/344612602.db2.gz	XPFBIFOJAFUSNA-ZCFIWIBFSA-N	1	2	152.201	0.111	10	30		ACEELO
C=C(C)[C@H](NN)c1[nH+]ccn1C	229710626	344612810	/nfs/dbraw/zinc/61/28/10/344612810.db2.gz	MQKKFNNHWQMEPI-ZETCQYMHSA-N	1	2	166.228	0.501	10	30		ACEELO
C=C(C)[C@@H](NN)c1[nH+]ccn1C	229710633	344612821	/nfs/dbraw/zinc/61/28/21/344612821.db2.gz	MQKKFNNHWQMEPI-SSDOTTSWSA-N	1	2	166.228	0.501	10	30		ACEELO
C=C[C@H](NN)c1[nH+]ccn1C	229708398	344612833	/nfs/dbraw/zinc/61/28/33/344612833.db2.gz	XPFBIFOJAFUSNA-LURJTMIESA-N	1	2	152.201	0.111	10	30		ACEELO
C#CC[N@@H+]1CCC(=O)[C@@H](CC)C1	229749302	344614096	/nfs/dbraw/zinc/61/40/96/344614096.db2.gz	NPZVDNBKHXVPRW-VIFPVBQESA-N	1	2	165.236	0.921	10	30		ACEELO
C#CC[N@H+]1CCC(=O)[C@@H](CC)C1	229749302	344614097	/nfs/dbraw/zinc/61/40/97/344614097.db2.gz	NPZVDNBKHXVPRW-VIFPVBQESA-N	1	2	165.236	0.921	10	30		ACEELO
N/C(NC1(C(F)(F)F)CC1)=[NH+]\O	229793094	344616135	/nfs/dbraw/zinc/61/61/35/344616135.db2.gz	YRZNELXNEUFGPA-UHFFFAOYSA-N	1	2	183.133	0.375	10	30		ACEELO
C#CCCC[N@H+]1CCC(=O)C1	229815123	344616906	/nfs/dbraw/zinc/61/69/06/344616906.db2.gz	DIIQEMOSOROBBA-UHFFFAOYSA-N	1	2	151.209	0.675	10	30		ACEELO
C[C@@H]1C[C@@](N)(C#N)C[N@@H+]1C1CC1	229940772	344620564	/nfs/dbraw/zinc/62/05/64/344620564.db2.gz	RIVPMPFMDCZFIM-VXNVDRBHSA-N	1	2	165.240	0.464	10	30		ACEELO
C[C@@H]1C[C@@](N)(C#N)C[N@H+]1C1CC1	229940772	344620567	/nfs/dbraw/zinc/62/05/67/344620567.db2.gz	RIVPMPFMDCZFIM-VXNVDRBHSA-N	1	2	165.240	0.464	10	30		ACEELO
CN[C@@]1(C#N)C[C@H](C)[N@@H+](C2CC2)C1	229940807	344620626	/nfs/dbraw/zinc/62/06/26/344620626.db2.gz	PHLOYOOPSGNJNM-WCBMZHEXSA-N	1	2	179.267	0.725	10	30		ACEELO
CN[C@@]1(C#N)C[C@H](C)[N@H+](C2CC2)C1	229940807	344620627	/nfs/dbraw/zinc/62/06/27/344620627.db2.gz	PHLOYOOPSGNJNM-WCBMZHEXSA-N	1	2	179.267	0.725	10	30		ACEELO
CN[C@]1(C#N)C[C@H](C)[N@@H+](C2CC2)C1	229940800	344620668	/nfs/dbraw/zinc/62/06/68/344620668.db2.gz	PHLOYOOPSGNJNM-WPRPVWTQSA-N	1	2	179.267	0.725	10	30		ACEELO
CN[C@]1(C#N)C[C@H](C)[N@H+](C2CC2)C1	229940800	344620669	/nfs/dbraw/zinc/62/06/69/344620669.db2.gz	PHLOYOOPSGNJNM-WPRPVWTQSA-N	1	2	179.267	0.725	10	30		ACEELO
C[C@@H]1C[C@](N)(C#N)C[N@@H+]1C1CC1	229940762	344620704	/nfs/dbraw/zinc/62/07/04/344620704.db2.gz	RIVPMPFMDCZFIM-APPZFPTMSA-N	1	2	165.240	0.464	10	30		ACEELO
C[C@H]1C[C@](N)(C#N)C[N@@H+]1C1CC1	229940768	344620785	/nfs/dbraw/zinc/62/07/85/344620785.db2.gz	RIVPMPFMDCZFIM-CBAPKCEASA-N	1	2	165.240	0.464	10	30		ACEELO
C[C@H]1C[C@](N)(C#N)C[N@H+]1C1CC1	229940768	344620786	/nfs/dbraw/zinc/62/07/86/344620786.db2.gz	RIVPMPFMDCZFIM-CBAPKCEASA-N	1	2	165.240	0.464	10	30		ACEELO
CN[C@]1(C#N)C[C@@H](C)[N@@H+](C2CC2)C1	229940789	344620861	/nfs/dbraw/zinc/62/08/61/344620861.db2.gz	PHLOYOOPSGNJNM-SCZZXKLOSA-N	1	2	179.267	0.725	10	30		ACEELO
C[C@H]1C[C@@](N)(C#N)C[N@@H+]1C1CC1	229940777	344620904	/nfs/dbraw/zinc/62/09/04/344620904.db2.gz	RIVPMPFMDCZFIM-IONNQARKSA-N	1	2	165.240	0.464	10	30		ACEELO
C[C@H]1C[C@@](N)(C#N)C[N@H+]1C1CC1	229940777	344620905	/nfs/dbraw/zinc/62/09/05/344620905.db2.gz	RIVPMPFMDCZFIM-IONNQARKSA-N	1	2	165.240	0.464	10	30		ACEELO
CC[C@@H]1C[NH2+]C[C@H](C#N)O1	230013463	344623438	/nfs/dbraw/zinc/62/34/38/344623438.db2.gz	RSQJPFOYJOPKBT-RQJHMYQMSA-N	1	2	140.186	0.277	10	30		ACEELO
CC[C@H]1C[NH2+]C[C@H](C#N)O1	230013469	344623452	/nfs/dbraw/zinc/62/34/52/344623452.db2.gz	RSQJPFOYJOPKBT-BQBZGAKWSA-N	1	2	140.186	0.277	10	30		ACEELO
CC(C)[C@H]1C[NH2+]C[C@H](C#N)O1	230014672	344623535	/nfs/dbraw/zinc/62/35/35/344623535.db2.gz	MMYUHEPPXVTCNZ-JGVFFNPUSA-N	1	2	154.213	0.523	10	30		ACEELO
C#C[C@H](CC)Nc1cc(N)[nH+]c(N)n1	230024553	344624379	/nfs/dbraw/zinc/62/43/79/344624379.db2.gz	GCDQFFCXABDYRS-ZCFIWIBFSA-N	1	2	191.238	0.465	10	30		ACEELO
C#C[C@H](CC)Nc1cc(N)nc(N)[nH+]1	230024553	344624381	/nfs/dbraw/zinc/62/43/81/344624381.db2.gz	GCDQFFCXABDYRS-ZCFIWIBFSA-N	1	2	191.238	0.465	10	30		ACEELO
C#C[C@H](CC)Nc1cc(N)nc[nH+]1	230024429	344624445	/nfs/dbraw/zinc/62/44/45/344624445.db2.gz	NRWSHIMJFWDFNP-SSDOTTSWSA-N	1	2	176.223	0.883	10	30		ACEELO
C#C[C@@H](CC)Nc1cc(N)nc[nH+]1	230024424	344624473	/nfs/dbraw/zinc/62/44/73/344624473.db2.gz	NRWSHIMJFWDFNP-ZETCQYMHSA-N	1	2	176.223	0.883	10	30		ACEELO
N#C[C@@H]1C[NH2+]CCN1[C@@H]1C=CCCC1	230362338	344632185	/nfs/dbraw/zinc/63/21/85/344632185.db2.gz	KEOYFVZMCWDJAL-GHMZBOCLSA-N	1	2	191.278	0.892	10	30		ACEELO
C#CC[NH2+][C@H](C)c1nnc[nH]1	230425713	344636244	/nfs/dbraw/zinc/63/62/44/344636244.db2.gz	KAJUMRWZBZDEHL-ZCFIWIBFSA-N	1	2	150.185	0.089	10	30		ACEELO
Cn1nccc1CC/C(N)=[NH+]/O	230760213	344642517	/nfs/dbraw/zinc/64/25/17/344642517.db2.gz	JZOFOOQVBJRPPL-UHFFFAOYSA-N	1	2	168.200	0.099	10	30		ACEELO
C#CC[NH2+]Cc1ncc(C)o1	231640358	344655438	/nfs/dbraw/zinc/65/54/38/344655438.db2.gz	QWNXFZKKEMONRU-UHFFFAOYSA-N	1	2	150.181	0.706	10	30		ACEELO
Cc1nc(CN/C(N)=[NH+]/O)oc1C	231684829	344657039	/nfs/dbraw/zinc/65/70/39/344657039.db2.gz	SSNDOHAYBGARIE-UHFFFAOYSA-N	1	2	184.199	0.085	10	30		ACEELO
CCc1cnc(CN/C(N)=[NH+]/O)o1	231684819	344657043	/nfs/dbraw/zinc/65/70/43/344657043.db2.gz	YTAXTGSIBNGVCA-UHFFFAOYSA-N	1	2	184.199	0.031	10	30		ACEELO
Cc1cnc([C@@H](C)N/C(N)=[NH+]/O)o1	231757861	344660203	/nfs/dbraw/zinc/66/02/03/344660203.db2.gz	BHZNYQGAZZIJOG-RXMQYKEDSA-N	1	2	184.199	0.338	10	30		ACEELO
C/C(=C\Cl)CN1CC[NH2+]C[C@H]1C#N	232008767	344669588	/nfs/dbraw/zinc/66/95/88/344669588.db2.gz	XOEBJLDZPBNBSN-VGANXODHSA-N	1	2	199.685	0.926	10	30		ACEELO
C/C(=C\Cl)CN1CC[NH2+]C[C@@H]1C#N	232008764	344669762	/nfs/dbraw/zinc/66/97/62/344669762.db2.gz	XOEBJLDZPBNBSN-SGDMMICCSA-N	1	2	199.685	0.926	10	30		ACEELO
C=C(C)CNc1cc(N)[nH+]c(N)n1	232462840	344678115	/nfs/dbraw/zinc/67/81/15/344678115.db2.gz	HQDAYIPYXGQOHV-UHFFFAOYSA-N	1	2	179.227	0.629	10	30		ACEELO
C=C(C)CNc1cc(N)nc(N)[nH+]1	232462840	344678118	/nfs/dbraw/zinc/67/81/18/344678118.db2.gz	HQDAYIPYXGQOHV-UHFFFAOYSA-N	1	2	179.227	0.629	10	30		ACEELO
C#CC(C)(C)Nc1cc(N)[nH+]c(N)n1	232534423	344681418	/nfs/dbraw/zinc/68/14/18/344681418.db2.gz	MWDYSCOOLGFIFE-UHFFFAOYSA-N	1	2	191.238	0.465	10	30		ACEELO
C#CC(C)(C)Nc1cc(N)nc(N)[nH+]1	232534423	344681419	/nfs/dbraw/zinc/68/14/19/344681419.db2.gz	MWDYSCOOLGFIFE-UHFFFAOYSA-N	1	2	191.238	0.465	10	30		ACEELO
CC#CC(=O)N[C@@H](C)c1[nH]cc[nH+]1	232624802	344686315	/nfs/dbraw/zinc/68/63/15/344686315.db2.gz	BHQDQMZYWQSKOX-ZETCQYMHSA-N	1	2	177.207	0.610	10	30		ACEELO
CC#CC(=O)Nc1ccc(N)[nH+]c1	232644305	344686878	/nfs/dbraw/zinc/68/68/78/344686878.db2.gz	GJQFPBIWABEHMM-UHFFFAOYSA-N	1	2	175.191	0.626	10	30		ACEELO
CC1CC([NH3+])(C#N)C1	232781251	344689837	/nfs/dbraw/zinc/68/98/37/344689837.db2.gz	XPLUQNQNLCYYLS-UHFFFAOYSA-N	1	2	110.160	0.637	10	30		ACEELO
CC1(C[NH2+]CC#N)CC1	232803679	344691882	/nfs/dbraw/zinc/69/18/82/344691882.db2.gz	QPVBFMHCDBLJQA-UHFFFAOYSA-N	1	2	124.187	0.900	10	30		ACEELO
CC1(C[NH2+]CC#N)CCOCC1	232803837	344691914	/nfs/dbraw/zinc/69/19/14/344691914.db2.gz	FSLKITJZCWDXKB-UHFFFAOYSA-N	1	2	168.240	0.916	10	30		ACEELO
C#CCN(CC)c1cc(N)[nH+]c(N)n1	233457333	344702163	/nfs/dbraw/zinc/70/21/63/344702163.db2.gz	WWVZYTNEOSPGSB-UHFFFAOYSA-N	1	2	191.238	0.101	10	30		ACEELO
C#CCN(CC)c1cc(N)nc(N)[nH+]1	233457333	344702164	/nfs/dbraw/zinc/70/21/64/344702164.db2.gz	WWVZYTNEOSPGSB-UHFFFAOYSA-N	1	2	191.238	0.101	10	30		ACEELO
C#C[C@H]([NH2+]CC)C(F)F	233545698	344702957	/nfs/dbraw/zinc/70/29/57/344702957.db2.gz	LIIDINMNONSTOS-YFKPBYRVSA-N	1	2	133.141	0.863	10	30		ACEELO
C#C[C@@H]([NH2+]CC)C(F)F	233576580	344703156	/nfs/dbraw/zinc/70/31/56/344703156.db2.gz	LIIDINMNONSTOS-RXMQYKEDSA-N	1	2	133.141	0.863	10	30		ACEELO
C[C@H]1C[C@H]([NH2+]CC#N)CCO1	235612284	344759848	/nfs/dbraw/zinc/75/98/48/344759848.db2.gz	KYCBKUJSJOYVRY-JGVFFNPUSA-N	1	2	154.213	0.667	10	30		ACEELO
CCNC(=[NH+]N)c1sc(C)nc1C	233640890	344703575	/nfs/dbraw/zinc/70/35/75/344703575.db2.gz	REZVQQUZYLLUNI-UHFFFAOYSA-N	1	2	198.295	0.990	10	30		ACEELO
CCOC1CC([NH3+])(C#N)C1	233716695	344703982	/nfs/dbraw/zinc/70/39/82/344703982.db2.gz	IHEAVFHVDUTHNO-UHFFFAOYSA-N	1	2	140.186	0.406	10	30		ACEELO
CCc1occc1C(N)=[NH+]N	234217918	344715047	/nfs/dbraw/zinc/71/50/47/344715047.db2.gz	JZAKFIJJLLUEDX-UHFFFAOYSA-N	1	2	153.185	0.421	10	30		ACEELO
C#CCN(C)c1ccc(N)c[nH+]1	234254169	344715829	/nfs/dbraw/zinc/71/58/29/344715829.db2.gz	CJACEXIMFPJVIV-UHFFFAOYSA-N	1	2	161.208	0.733	10	30		ACEELO
CNC(NC(C)(C)C1CC1)=[NH+]N	234302557	344716837	/nfs/dbraw/zinc/71/68/37/344716837.db2.gz	QYGASLOWDRLKFG-UHFFFAOYSA-N	1	2	170.260	0.214	10	30		ACEELO
C#CCC(=O)[C@H]1CSCC[N@H+]1C	234306613	344717046	/nfs/dbraw/zinc/71/70/46/344717046.db2.gz	NFXBLGWSBKOSAX-MRVPVSSYSA-N	1	2	183.276	0.626	10	30		ACEELO
C#CCC(=O)[C@H]1CSCC[N@@H+]1C	234306613	344717049	/nfs/dbraw/zinc/71/70/49/344717049.db2.gz	NFXBLGWSBKOSAX-MRVPVSSYSA-N	1	2	183.276	0.626	10	30		ACEELO
C=CC(=O)[C@H]1CSCC[N@H+]1C	234306573	344717053	/nfs/dbraw/zinc/71/70/53/344717053.db2.gz	YQZFZUUUDJHJRK-SSDOTTSWSA-N	1	2	171.265	0.789	10	30		ACEELO
C=CC(=O)[C@H]1CSCC[N@@H+]1C	234306573	344717054	/nfs/dbraw/zinc/71/70/54/344717054.db2.gz	YQZFZUUUDJHJRK-SSDOTTSWSA-N	1	2	171.265	0.789	10	30		ACEELO
C=CC(=O)[C@@H]1CSCC[N@H+]1C	234343797	344717941	/nfs/dbraw/zinc/71/79/41/344717941.db2.gz	YQZFZUUUDJHJRK-ZETCQYMHSA-N	1	2	171.265	0.789	10	30		ACEELO
C=CC(=O)[C@@H]1CSCC[N@@H+]1C	234343797	344717943	/nfs/dbraw/zinc/71/79/43/344717943.db2.gz	YQZFZUUUDJHJRK-ZETCQYMHSA-N	1	2	171.265	0.789	10	30		ACEELO
C#CCC(=O)[C@@H]1CSCC[N@H+]1C	234343817	344717951	/nfs/dbraw/zinc/71/79/51/344717951.db2.gz	NFXBLGWSBKOSAX-QMMMGPOBSA-N	1	2	183.276	0.626	10	30		ACEELO
C#CCC(=O)[C@@H]1CSCC[N@@H+]1C	234343817	344717953	/nfs/dbraw/zinc/71/79/53/344717953.db2.gz	NFXBLGWSBKOSAX-QMMMGPOBSA-N	1	2	183.276	0.626	10	30		ACEELO
C[NH2+]C1(C#N)CC(C)C1	234348716	344718701	/nfs/dbraw/zinc/71/87/01/344718701.db2.gz	CTPRLSMKBOCQPT-UHFFFAOYSA-N	1	2	124.187	0.898	10	30		ACEELO
C#C[C@H]([NH2+]C)C(F)F	234391382	344719716	/nfs/dbraw/zinc/71/97/16/344719716.db2.gz	CDBYRWANYQJOAA-BYPYZUCNSA-N	1	2	119.114	0.473	10	30		ACEELO
C[NH2+][C@@H](C(N)=O)c1ccccc1C#N	234415600	344720303	/nfs/dbraw/zinc/72/03/03/344720303.db2.gz	GITZBJUZGQFDFM-SECBINFHSA-N	1	2	189.218	0.304	10	30		ACEELO
C#C[C@@H]([NH2+]C)C(F)F	234447588	344720880	/nfs/dbraw/zinc/72/08/80/344720880.db2.gz	CDBYRWANYQJOAA-SCSAIBSYSA-N	1	2	119.114	0.473	10	30		ACEELO
C[NH2+][C@H](C(N)=O)c1ccccc1C#N	234469558	344721577	/nfs/dbraw/zinc/72/15/77/344721577.db2.gz	GITZBJUZGQFDFM-VIFPVBQESA-N	1	2	189.218	0.304	10	30		ACEELO
C#C[C@@H](C)Oc1cc(NC)[nH+]c(N)n1	234521395	344722148	/nfs/dbraw/zinc/72/21/48/344722148.db2.gz	GPRSCWXUVAUADM-ZCFIWIBFSA-N	1	2	192.222	0.501	10	30		ACEELO
C#C[C@H](C)Oc1cc(NC)nc(N)[nH+]1	234520825	344722207	/nfs/dbraw/zinc/72/22/07/344722207.db2.gz	GPRSCWXUVAUADM-LURJTMIESA-N	1	2	192.222	0.501	10	30		ACEELO
C#C[C@H](C)Oc1cc(NC)[nH+]c(N)n1	234520825	344722209	/nfs/dbraw/zinc/72/22/09/344722209.db2.gz	GPRSCWXUVAUADM-LURJTMIESA-N	1	2	192.222	0.501	10	30		ACEELO
COC(C)(C)C[C@@H]([NH3+])C#N	234591094	344723520	/nfs/dbraw/zinc/72/35/20/344723520.db2.gz	IYSQVVQVLFEZRN-ZCFIWIBFSA-N	1	2	142.202	0.652	10	30		ACEELO
COC(C)(C)C[C@H]([NH3+])C#N	234639871	344724500	/nfs/dbraw/zinc/72/45/00/344724500.db2.gz	IYSQVVQVLFEZRN-LURJTMIESA-N	1	2	142.202	0.652	10	30		ACEELO
COC1CC([NH3+])(C#N)C1	234642640	344724729	/nfs/dbraw/zinc/72/47/29/344724729.db2.gz	FDDIAMXZKABMGK-UHFFFAOYSA-N	1	2	126.159	0.016	10	30		ACEELO
CO[C@@H]1CC[C@H]([NH2+]CC#N)C1	234747831	344726641	/nfs/dbraw/zinc/72/66/41/344726641.db2.gz	IPPSYZGTAWHQHU-JGVFFNPUSA-N	1	2	154.213	0.667	10	30		ACEELO
CO[C@H]1CCCC[C@@]1([NH3+])C#N	234799846	344727721	/nfs/dbraw/zinc/72/77/21/344727721.db2.gz	FMMYMKYYFIGIBL-JGVFFNPUSA-N	1	2	154.213	0.796	10	30		ACEELO
CO[C@@H]1CCCC[C@]1([NH3+])C#N	234802044	344727831	/nfs/dbraw/zinc/72/78/31/344727831.db2.gz	FMMYMKYYFIGIBL-SFYZADRCSA-N	1	2	154.213	0.796	10	30		ACEELO
C#CCNc1cc(OC)nc(N)[nH+]1	234796121	344728004	/nfs/dbraw/zinc/72/80/04/344728004.db2.gz	DEODSUCNTCKGOY-UHFFFAOYSA-N	1	2	178.195	0.113	10	30		ACEELO
CO[C@H]1CC[C@@H]([NH2+]CC#N)C1	234829151	344729321	/nfs/dbraw/zinc/72/93/21/344729321.db2.gz	IPPSYZGTAWHQHU-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
C#C[C@@H](C)Nc1cc(OC)[nH+]c(N)n1	234832559	344729325	/nfs/dbraw/zinc/72/93/25/344729325.db2.gz	YODWTRTZONNPIG-ZCFIWIBFSA-N	1	2	192.222	0.501	10	30		ACEELO
C#C[C@@H](C)Nc1cc(OC)nc(N)[nH+]1	234832559	344729327	/nfs/dbraw/zinc/72/93/27/344729327.db2.gz	YODWTRTZONNPIG-ZCFIWIBFSA-N	1	2	192.222	0.501	10	30		ACEELO
CO[C@H]1CC[C@H]([NH2+]CC#N)C1	234844956	344729485	/nfs/dbraw/zinc/72/94/85/344729485.db2.gz	IPPSYZGTAWHQHU-YUMQZZPRSA-N	1	2	154.213	0.667	10	30		ACEELO
CO[C@H]1CCCC[C@]1([NH3+])C#N	234861280	344729620	/nfs/dbraw/zinc/72/96/20/344729620.db2.gz	FMMYMKYYFIGIBL-YUMQZZPRSA-N	1	2	154.213	0.796	10	30		ACEELO
CO[C@@H]1CC[C@@H]([NH2+]CC#N)C1	234851252	344729623	/nfs/dbraw/zinc/72/96/23/344729623.db2.gz	IPPSYZGTAWHQHU-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
C#CC[C@H](C)Nc1cc(N)[nH+]c(N)n1	235084103	344732533	/nfs/dbraw/zinc/73/25/33/344732533.db2.gz	QEKHYLLALZNMNH-LURJTMIESA-N	1	2	191.238	0.465	10	30		ACEELO
C#CC[C@H](C)Nc1cc(N)nc(N)[nH+]1	235084103	344732534	/nfs/dbraw/zinc/73/25/34/344732534.db2.gz	QEKHYLLALZNMNH-LURJTMIESA-N	1	2	191.238	0.465	10	30		ACEELO
C[C@H](C#N)C[NH2+]C[C@H](O)C(F)(F)F	235111395	344733230	/nfs/dbraw/zinc/73/32/30/344733230.db2.gz	YYVINUFZWRNIFL-RITPCOANSA-N	1	2	196.172	0.659	10	30		ACEELO
CS[C@@H]1CCC[C@@H]1NC(N)=[NH+]N	235156681	344734516	/nfs/dbraw/zinc/73/45/16/344734516.db2.gz	LOMZWHDQMJMIHZ-NTSWFWBYSA-N	1	2	188.300	0.049	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@@H]1CCO[C@@H]1C	235198578	344735765	/nfs/dbraw/zinc/73/57/65/344735765.db2.gz	ICQJDGNJOYFNJA-HLTSFMKQSA-N	1	2	168.240	0.913	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@H]1CCO[C@@H]1C	235220064	344736185	/nfs/dbraw/zinc/73/61/85/344736185.db2.gz	ICQJDGNJOYFNJA-IWSPIJDZSA-N	1	2	168.240	0.913	10	30		ACEELO
C#C[C@@H](C)Oc1cc(N)[nH+]c(N)n1	235257238	344737921	/nfs/dbraw/zinc/73/79/21/344737921.db2.gz	PBIOZPBNDVRTAH-RXMQYKEDSA-N	1	2	178.195	0.042	10	30		ACEELO
C=C[C@@H](C)Nc1cc(N)[nH+]c(N)n1	235256543	344737968	/nfs/dbraw/zinc/73/79/68/344737968.db2.gz	SYEXBFQGRJZDLT-RXMQYKEDSA-N	1	2	179.227	0.627	10	30		ACEELO
C=C[C@@H](C)Nc1cc(N)nc(N)[nH+]1	235256543	344737971	/nfs/dbraw/zinc/73/79/71/344737971.db2.gz	SYEXBFQGRJZDLT-RXMQYKEDSA-N	1	2	179.227	0.627	10	30		ACEELO
C#C[C@@H](C)Nc1cc(N)[nH+]c(N)n1	235256418	344738086	/nfs/dbraw/zinc/73/80/86/344738086.db2.gz	NXHUWPFEUGTTFF-RXMQYKEDSA-N	1	2	177.211	0.075	10	30		ACEELO
C#C[C@@H](C)Nc1cc(N)nc(N)[nH+]1	235256418	344738088	/nfs/dbraw/zinc/73/80/88/344738088.db2.gz	NXHUWPFEUGTTFF-RXMQYKEDSA-N	1	2	177.211	0.075	10	30		ACEELO
C[C@@H]1C[C@@H]([NH2+]CC#N)CCO1	235282374	344740511	/nfs/dbraw/zinc/74/05/11/344740511.db2.gz	KYCBKUJSJOYVRY-SFYZADRCSA-N	1	2	154.213	0.667	10	30		ACEELO
C[C@@H]1C[C@H]([NH2+]CC#N)CCO1	235307127	344742927	/nfs/dbraw/zinc/74/29/27/344742927.db2.gz	KYCBKUJSJOYVRY-HTQZYQBOSA-N	1	2	154.213	0.667	10	30		ACEELO
C[C@@H]1SCC[C@@]1([NH3+])C#N	235341585	344744265	/nfs/dbraw/zinc/74/42/65/344744265.db2.gz	NFISXLOEEBRVSG-NTSWFWBYSA-N	1	2	142.227	0.733	10	30		ACEELO
C[C@@H]1OCC[C@H]1C[NH2+]CC#N	235360386	344746417	/nfs/dbraw/zinc/74/64/17/344746417.db2.gz	LZNDLOBKFMRRGO-YUMQZZPRSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@]([NH3+])(C#N)CSc1ncc[nH]1	235390364	344747485	/nfs/dbraw/zinc/74/74/85/344747485.db2.gz	HYQBWWUMLVXHLS-ZETCQYMHSA-N	1	2	182.252	0.743	10	30		ACEELO
C[C@@H]1SCC[C@]1([NH3+])C#N	235395641	344748007	/nfs/dbraw/zinc/74/80/07/344748007.db2.gz	NFISXLOEEBRVSG-WDSKDSINSA-N	1	2	142.227	0.733	10	30		ACEELO
C#CC[C@@H](C)Nc1cc(N)[nH+]c(N)n1	235443274	344749780	/nfs/dbraw/zinc/74/97/80/344749780.db2.gz	QEKHYLLALZNMNH-ZCFIWIBFSA-N	1	2	191.238	0.465	10	30		ACEELO
C#CC[C@@H](C)Nc1cc(N)nc(N)[nH+]1	235443274	344749782	/nfs/dbraw/zinc/74/97/82/344749782.db2.gz	QEKHYLLALZNMNH-ZCFIWIBFSA-N	1	2	191.238	0.465	10	30		ACEELO
C[C@@H](C#N)C[NH2+]C[C@@H](O)C(F)(F)F	235461600	344750764	/nfs/dbraw/zinc/75/07/64/344750764.db2.gz	YYVINUFZWRNIFL-NTSWFWBYSA-N	1	2	196.172	0.659	10	30		ACEELO
C=C[C@H](C)Nc1cc(N)[nH+]c(N)n1	235534225	344752972	/nfs/dbraw/zinc/75/29/72/344752972.db2.gz	SYEXBFQGRJZDLT-YFKPBYRVSA-N	1	2	179.227	0.627	10	30		ACEELO
C=C[C@H](C)Nc1cc(N)nc(N)[nH+]1	235534225	344752975	/nfs/dbraw/zinc/75/29/75/344752975.db2.gz	SYEXBFQGRJZDLT-YFKPBYRVSA-N	1	2	179.227	0.627	10	30		ACEELO
C#C[C@H](C)Nc1cc(N)[nH+]c(N)n1	235534169	344753141	/nfs/dbraw/zinc/75/31/41/344753141.db2.gz	NXHUWPFEUGTTFF-YFKPBYRVSA-N	1	2	177.211	0.075	10	30		ACEELO
C#C[C@H](C)Nc1cc(N)nc(N)[nH+]1	235534169	344753142	/nfs/dbraw/zinc/75/31/42/344753142.db2.gz	NXHUWPFEUGTTFF-YFKPBYRVSA-N	1	2	177.211	0.075	10	30		ACEELO
C#C[C@H](C)Oc1cc(N)nc(N)[nH+]1	235559200	344755090	/nfs/dbraw/zinc/75/50/90/344755090.db2.gz	PBIOZPBNDVRTAH-YFKPBYRVSA-N	1	2	178.195	0.042	10	30		ACEELO
C#C[C@H](C)Oc1cc(N)[nH+]c(N)n1	235559200	344755093	/nfs/dbraw/zinc/75/50/93/344755093.db2.gz	PBIOZPBNDVRTAH-YFKPBYRVSA-N	1	2	178.195	0.042	10	30		ACEELO
C[C@H]1C[C@@H]([NH2+]CC#N)CCO1	235591305	344758001	/nfs/dbraw/zinc/75/80/01/344758001.db2.gz	KYCBKUJSJOYVRY-YUMQZZPRSA-N	1	2	154.213	0.667	10	30		ACEELO
C[C@H]1OCC[C@@H]1C[NH2+]CC#N	235606138	344759180	/nfs/dbraw/zinc/75/91/80/344759180.db2.gz	LZNDLOBKFMRRGO-HTQZYQBOSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@H]1SCC[C@@]1([NH3+])C#N	235627495	344760561	/nfs/dbraw/zinc/76/05/61/344760561.db2.gz	NFISXLOEEBRVSG-PHDIDXHHSA-N	1	2	142.227	0.733	10	30		ACEELO
C[C@H]1OCC[C@H]1C[NH2+]CC#N	235627778	344760810	/nfs/dbraw/zinc/76/08/10/344760810.db2.gz	LZNDLOBKFMRRGO-SFYZADRCSA-N	1	2	154.213	0.525	10	30		ACEELO
C[C@H]1SCC[C@]1([NH3+])C#N	235671378	344762446	/nfs/dbraw/zinc/76/24/46/344762446.db2.gz	NFISXLOEEBRVSG-RITPCOANSA-N	1	2	142.227	0.733	10	30		ACEELO
C[C@@]([NH3+])(C#N)CSc1ncc[nH]1	235703031	344764085	/nfs/dbraw/zinc/76/40/85/344764085.db2.gz	HYQBWWUMLVXHLS-SSDOTTSWSA-N	1	2	182.252	0.743	10	30		ACEELO
Cc1nc(C)c(C(N)=[NH+]N)s1	235829591	344768186	/nfs/dbraw/zinc/76/81/86/344768186.db2.gz	ZXAWENIGQQYDRM-UHFFFAOYSA-N	1	2	170.241	0.339	10	30		ACEELO
C=CC(=O)Cc1[nH+]ccn1C	236068380	344772042	/nfs/dbraw/zinc/77/20/42/344772042.db2.gz	HCQFXCKLUKUGCQ-UHFFFAOYSA-N	1	2	150.181	0.718	10	30		ACEELO
C=C[C@H](NN)c1cn(C)c[nH+]1	236096986	344773611	/nfs/dbraw/zinc/77/36/11/344773611.db2.gz	QGDKNADMFIDFDV-LURJTMIESA-N	1	2	152.201	0.111	10	30		ACEELO
C=C[C@@H](NN)c1cn(C)c[nH+]1	236097497	344773690	/nfs/dbraw/zinc/77/36/90/344773690.db2.gz	QGDKNADMFIDFDV-ZCFIWIBFSA-N	1	2	152.201	0.111	10	30		ACEELO
C#C[C@H]([NH3+])C(F)F	236290054	344779621	/nfs/dbraw/zinc/77/96/21/344779621.db2.gz	NALNTAIHNNFUKZ-VKHMYHEASA-N	1	2	105.087	0.212	10	30		ACEELO
N#C[C@@H]([NH3+])CSc1ncc[nH]1	236291270	344779814	/nfs/dbraw/zinc/77/98/14/344779814.db2.gz	HFRVWEKANWKOMC-RXMQYKEDSA-N	1	2	168.225	0.353	10	30		ACEELO
N#C[C@@H]([NH3+])CSc1ncco1	236291670	344779903	/nfs/dbraw/zinc/77/99/03/344779903.db2.gz	KVJKZSLHJMDIPB-RXMQYKEDSA-N	1	2	169.209	0.618	10	30		ACEELO
C#C[C@@H]([NH3+])C(F)F	236301302	344780202	/nfs/dbraw/zinc/78/02/02/344780202.db2.gz	NALNTAIHNNFUKZ-GSVOUGTGSA-N	1	2	105.087	0.212	10	30		ACEELO
N#Cc1ccccc1[C@@H]([NH3+])C(N)=O	236300471	344780279	/nfs/dbraw/zinc/78/02/79/344780279.db2.gz	JRZGKPKHBLMXSX-MRVPVSSYSA-N	1	2	175.191	0.043	10	30		ACEELO
N#C[C@H]([NH3+])CSc1ncco1	236313232	344780829	/nfs/dbraw/zinc/78/08/29/344780829.db2.gz	KVJKZSLHJMDIPB-YFKPBYRVSA-N	1	2	169.209	0.618	10	30		ACEELO
N#Cc1ccccc1[C@H]([NH3+])C(N)=O	236310989	344780881	/nfs/dbraw/zinc/78/08/81/344780881.db2.gz	JRZGKPKHBLMXSX-QMMMGPOBSA-N	1	2	175.191	0.043	10	30		ACEELO
N#C[C@H]([NH3+])CSc1ncc[nH]1	236312935	344780928	/nfs/dbraw/zinc/78/09/28/344780928.db2.gz	HFRVWEKANWKOMC-YFKPBYRVSA-N	1	2	168.225	0.353	10	30		ACEELO
C=CCCNc1cc(N)nc(N)[nH+]1	236341996	344781750	/nfs/dbraw/zinc/78/17/50/344781750.db2.gz	UGMAHFBMAGTULE-UHFFFAOYSA-N	1	2	179.227	0.629	10	30		ACEELO
C#CCCNc1cc(N)nc(N)[nH+]1	236341905	344781918	/nfs/dbraw/zinc/78/19/18/344781918.db2.gz	TZXNEMKYNIMOPQ-UHFFFAOYSA-N	1	2	177.211	0.076	10	30		ACEELO
N#Cc1cnc(-n2cc[nH+]c2)c(N)c1	236338064	344781981	/nfs/dbraw/zinc/78/19/81/344781981.db2.gz	MMJPNBUJCIHVNG-UHFFFAOYSA-N	1	2	185.190	0.721	10	30		ACEELO
C#CCOc1cc(N)cc[nH+]1	236351416	344782281	/nfs/dbraw/zinc/78/22/81/344782281.db2.gz	UQVUJTGGONNDLS-UHFFFAOYSA-N	1	2	148.165	0.676	10	30		ACEELO
C#CCC(=O)Nc1ccc(N)[nH+]c1	236349382	344782396	/nfs/dbraw/zinc/78/23/96/344782396.db2.gz	SGLYNRZBCMGHFE-UHFFFAOYSA-N	1	2	175.191	0.626	10	30		ACEELO
C#CCNc1nc[nH+]c(N)c1Cl	236360788	344782743	/nfs/dbraw/zinc/78/27/43/344782743.db2.gz	CEIPURASRNSMDR-UHFFFAOYSA-N	1	2	182.614	0.757	10	30		ACEELO
C#CCNc1[nH+]cnc(N)c1Cl	236360788	344782746	/nfs/dbraw/zinc/78/27/46/344782746.db2.gz	CEIPURASRNSMDR-UHFFFAOYSA-N	1	2	182.614	0.757	10	30		ACEELO
C#CCC(=O)NCc1c[nH+]c[nH]1	236406463	344784870	/nfs/dbraw/zinc/78/48/70/344784870.db2.gz	PWLBXVQTNDQAHR-UHFFFAOYSA-N	1	2	163.180	0.049	10	30		ACEELO
C#CCC(=O)NCc1c[nH]c[nH+]1	236406463	344784872	/nfs/dbraw/zinc/78/48/72/344784872.db2.gz	PWLBXVQTNDQAHR-UHFFFAOYSA-N	1	2	163.180	0.049	10	30		ACEELO
C#CCCn1c[nH+]c(CO)c1	236516328	344787564	/nfs/dbraw/zinc/78/75/64/344787564.db2.gz	LATGQJWVRGGEMT-UHFFFAOYSA-N	1	2	150.181	0.399	10	30		ACEELO
c1[nH]cc([C@@H]2CO2)[nH+]1	238001912	344791439	/nfs/dbraw/zinc/79/14/39/344791439.db2.gz	JNVCXMLOIOQPLS-YFKPBYRVSA-N	1	2	110.116	0.481	10	30		ACEELO
c1[nH]cc([C@H]2CO2)[nH+]1	238002649	344791502	/nfs/dbraw/zinc/79/15/02/344791502.db2.gz	JNVCXMLOIOQPLS-RXMQYKEDSA-N	1	2	110.116	0.481	10	30		ACEELO
C=CCNc1nc(C)[nH+]c(N)n1	238552825	344812593	/nfs/dbraw/zinc/81/25/93/344812593.db2.gz	XNWYKGKSTPDNQC-UHFFFAOYSA-N	1	2	165.200	0.360	10	30		ACEELO
C=CCNc1nc(N)nc(C)[nH+]1	238552825	344812595	/nfs/dbraw/zinc/81/25/95/344812595.db2.gz	XNWYKGKSTPDNQC-UHFFFAOYSA-N	1	2	165.200	0.360	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCCC[C@H]1CO	251018249	344843858	/nfs/dbraw/zinc/84/38/58/344843858.db2.gz	BVLATNBEXAMKHQ-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCCC[C@H]1CO	251018249	344843859	/nfs/dbraw/zinc/84/38/59/344843859.db2.gz	BVLATNBEXAMKHQ-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCCC[C@H]1CO	251018248	344843903	/nfs/dbraw/zinc/84/39/03/344843903.db2.gz	BVLATNBEXAMKHQ-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCCC[C@H]1CO	251018248	344843904	/nfs/dbraw/zinc/84/39/04/344843904.db2.gz	BVLATNBEXAMKHQ-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](O)[C@@H](C)[N@H+](C)[C@H](C)C#N	251025259	344844319	/nfs/dbraw/zinc/84/43/19/344844319.db2.gz	GOKQYRQOXUYQKV-PRJMDXOYSA-N	1	2	156.229	0.600	10	30		ACEELO
C[C@H](O)[C@@H](C)[N@@H+](C)[C@H](C)C#N	251025259	344844321	/nfs/dbraw/zinc/84/43/21/344844321.db2.gz	GOKQYRQOXUYQKV-PRJMDXOYSA-N	1	2	156.229	0.600	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@@H]1CCC[C@H]1O	251022962	344844332	/nfs/dbraw/zinc/84/43/32/344844332.db2.gz	DZCMZAXPGZPQPQ-HRDYMLBCSA-N	1	2	168.240	0.649	10	30		ACEELO
C[C@H](C#N)[NH2+]C[C@H]1CCC[C@H]1O	251022963	344844352	/nfs/dbraw/zinc/84/43/52/344844352.db2.gz	DZCMZAXPGZPQPQ-IWSPIJDZSA-N	1	2	168.240	0.649	10	30		ACEELO
C[C@H](O)[C@H](C)[N@H+](C)[C@H](C)C#N	251025257	344844389	/nfs/dbraw/zinc/84/43/89/344844389.db2.gz	GOKQYRQOXUYQKV-CSMHCCOUSA-N	1	2	156.229	0.600	10	30		ACEELO
C[C@H](O)[C@H](C)[N@@H+](C)[C@H](C)C#N	251025257	344844390	/nfs/dbraw/zinc/84/43/90/344844390.db2.gz	GOKQYRQOXUYQKV-CSMHCCOUSA-N	1	2	156.229	0.600	10	30		ACEELO
C[C@H](O)C[N@@H+]1CCCC[C@H]1C#N	251051270	344845211	/nfs/dbraw/zinc/84/52/11/344845211.db2.gz	AOLYIZIEFOYFJN-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](O)C[N@H+]1CCCC[C@H]1C#N	251051270	344845214	/nfs/dbraw/zinc/84/52/14/344845214.db2.gz	AOLYIZIEFOYFJN-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
CNC(=O)[C@H](C)[N@@H+]1CCCC[C@H]1C=O	251065322	344845501	/nfs/dbraw/zinc/84/55/01/344845501.db2.gz	WMFIPDDGIIINJS-IUCAKERBSA-N	1	2	198.266	0.174	10	30		ACEELO
CNC(=O)[C@H](C)[N@H+]1CCCC[C@H]1C=O	251065322	344845504	/nfs/dbraw/zinc/84/55/04/344845504.db2.gz	WMFIPDDGIIINJS-IUCAKERBSA-N	1	2	198.266	0.174	10	30		ACEELO
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CC1(C)C[NH+](C/C(N)=N/O)C1	306271588	345159630	/nfs/dbraw/zinc/15/96/30/345159630.db2.gz	SULHWHJLMRPBFZ-UHFFFAOYSA-N	1	2	157.217	0.075	10	30		ACEELO
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CC[NH+]1CC(N[C@H](C)C#N)C1	306286300	345170132	/nfs/dbraw/zinc/17/01/32/345170132.db2.gz	GGTIQRIHDAGMAW-SSDOTTSWSA-N	1	2	153.229	0.192	10	30		ACEELO
CC[NH+]1CC(N[C@@H](C)C#N)C1	306286301	345170136	/nfs/dbraw/zinc/17/01/36/345170136.db2.gz	GGTIQRIHDAGMAW-ZETCQYMHSA-N	1	2	153.229	0.192	10	30		ACEELO
C=CC[NH2+][C@H]1C[C@H](C)OC1=O	306289486	345171330	/nfs/dbraw/zinc/17/13/30/345171330.db2.gz	NVQMDZCGKKZGPZ-BQBZGAKWSA-N	1	2	155.197	0.466	10	30		ACEELO
C=CC[NH2+][C@@H]1C[C@H](C)OC1=O	306289487	345171428	/nfs/dbraw/zinc/17/14/28/345171428.db2.gz	NVQMDZCGKKZGPZ-NKWVEPMBSA-N	1	2	155.197	0.466	10	30		ACEELO
C=CC[NH2+][C@H]1C[C@@H](C)OC1=O	306289489	345171516	/nfs/dbraw/zinc/17/15/16/345171516.db2.gz	NVQMDZCGKKZGPZ-RQJHMYQMSA-N	1	2	155.197	0.466	10	30		ACEELO
C=CC[NH2+][C@@H]1C[C@@H](C)OC1=O	306289488	345171614	/nfs/dbraw/zinc/17/16/14/345171614.db2.gz	NVQMDZCGKKZGPZ-RNFRBKRXSA-N	1	2	155.197	0.466	10	30		ACEELO
CC(C)[C@@]1(C)C[NH2+]C[C@H](C#N)O1	306315573	345194334	/nfs/dbraw/zinc/19/43/34/345194334.db2.gz	GIJWKCRMNIPKNI-DTWKUNHWSA-N	1	2	168.240	0.913	10	30		ACEELO
N#Cc1cnn(Cc2[nH]cc[nH+]2)c1	306291957	345174125	/nfs/dbraw/zinc/17/41/25/345174125.db2.gz	RQKLSXODSMRYQE-UHFFFAOYSA-N	1	2	173.179	0.526	10	30		ACEELO
O=C1CSC(NC2=[NH+]CCC2)=N1	306298591	345179269	/nfs/dbraw/zinc/17/92/69/345179269.db2.gz	XWAPUFJSDWEKOM-UHFFFAOYSA-N	1	2	183.236	0.398	10	30		ACEELO
CC(C)(O)C[C@@]1(C#N)CCC[NH2+]1	306303020	345182735	/nfs/dbraw/zinc/18/27/35/345182735.db2.gz	NTWNGMIHWDVXNU-SECBINFHSA-N	1	2	168.240	0.793	10	30		ACEELO
CC(C)(O)C[C@]1(C#N)CCC[NH2+]1	306303021	345182852	/nfs/dbraw/zinc/18/28/52/345182852.db2.gz	NTWNGMIHWDVXNU-VIFPVBQESA-N	1	2	168.240	0.793	10	30		ACEELO
CC(C)[C@]1(C)C[NH2+]C[C@H](C#N)O1	306315583	345194044	/nfs/dbraw/zinc/19/40/44/345194044.db2.gz	GIJWKCRMNIPKNI-IUCAKERBSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)[C@@]1(C)C[NH2+]C[C@@H](C#N)O1	306315588	345194149	/nfs/dbraw/zinc/19/41/49/345194149.db2.gz	GIJWKCRMNIPKNI-RKDXNWHRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)[C@]1(C)C[NH2+]C[C@@H](C#N)O1	306315564	345194239	/nfs/dbraw/zinc/19/42/39/345194239.db2.gz	GIJWKCRMNIPKNI-BDAKNGLRSA-N	1	2	168.240	0.913	10	30		ACEELO
C=C[C@H](C)Nc1nc(C)[nH+]c(N)n1	306317032	345195089	/nfs/dbraw/zinc/19/50/89/345195089.db2.gz	SJRFYYWVLLTSAF-YFKPBYRVSA-N	1	2	179.227	0.749	10	30		ACEELO
C=C[C@H](C)Nc1nc(N)nc(C)[nH+]1	306317032	345195092	/nfs/dbraw/zinc/19/50/92/345195092.db2.gz	SJRFYYWVLLTSAF-YFKPBYRVSA-N	1	2	179.227	0.749	10	30		ACEELO
C=C[C@@H](C)Nc1nc(C)[nH+]c(N)n1	306317029	345195376	/nfs/dbraw/zinc/19/53/76/345195376.db2.gz	SJRFYYWVLLTSAF-RXMQYKEDSA-N	1	2	179.227	0.749	10	30		ACEELO
C=C[C@@H](C)Nc1nc(N)nc(C)[nH+]1	306317029	345195377	/nfs/dbraw/zinc/19/53/77/345195377.db2.gz	SJRFYYWVLLTSAF-RXMQYKEDSA-N	1	2	179.227	0.749	10	30		ACEELO
Cc1[nH+]cc([C@@](C)(O)C=O)n1C	306324694	345201893	/nfs/dbraw/zinc/20/18/93/345201893.db2.gz	NOKKPBDXXPKXGH-QMMMGPOBSA-N	1	2	168.196	0.135	10	30		ACEELO
Cc1[nH+]cc([C@](C)(O)C=O)n1C	306324691	345202074	/nfs/dbraw/zinc/20/20/74/345202074.db2.gz	NOKKPBDXXPKXGH-MRVPVSSYSA-N	1	2	168.196	0.135	10	30		ACEELO
CC#CC[N@H+]1C[C@H]2COC[C@@H](C1)O2	306325402	345202820	/nfs/dbraw/zinc/20/28/20/345202820.db2.gz	WKFXFFHZMOBYDZ-AOOOYVTPSA-N	1	2	181.235	0.109	10	30		ACEELO
CC#CC[N@@H+]1C[C@H]2COC[C@@H](C1)O2	306325402	345202824	/nfs/dbraw/zinc/20/28/24/345202824.db2.gz	WKFXFFHZMOBYDZ-AOOOYVTPSA-N	1	2	181.235	0.109	10	30		ACEELO
CC[N@@H+]1CC[C@](C#N)(NC2CC2)C1	306331049	345208245	/nfs/dbraw/zinc/20/82/45/345208245.db2.gz	BTYCAPCXEJXSSX-SNVBAGLBSA-N	1	2	179.267	0.726	10	30		ACEELO
CC[N@H+]1CC[C@](C#N)(NC2CC2)C1	306331049	345208246	/nfs/dbraw/zinc/20/82/46/345208246.db2.gz	BTYCAPCXEJXSSX-SNVBAGLBSA-N	1	2	179.267	0.726	10	30		ACEELO
CC[N@@H+]1CC[C@@](C#N)(NC2CC2)C1	306331048	345208262	/nfs/dbraw/zinc/20/82/62/345208262.db2.gz	BTYCAPCXEJXSSX-JTQLQIEISA-N	1	2	179.267	0.726	10	30		ACEELO
CC[N@H+]1CC[C@@](C#N)(NC2CC2)C1	306331048	345208264	/nfs/dbraw/zinc/20/82/64/345208264.db2.gz	BTYCAPCXEJXSSX-JTQLQIEISA-N	1	2	179.267	0.726	10	30		ACEELO
CC[NH+]1CC(NC2=CC(=O)CC2)C1	306338612	345214011	/nfs/dbraw/zinc/21/40/11/345214011.db2.gz	XYYXTQGCYMICMV-UHFFFAOYSA-N	1	2	180.251	0.527	10	30		ACEELO
N#C[C@H]1C[NH2+]C[C@@H](C2CCC2)O1	306340871	345215318	/nfs/dbraw/zinc/21/53/18/345215318.db2.gz	ZUKSSJGIKGAHKP-IUCAKERBSA-N	1	2	166.224	0.667	10	30		ACEELO
N#C[C@@H]1C[NH2+]C[C@H](C2CCC2)O1	306340872	345215357	/nfs/dbraw/zinc/21/53/57/345215357.db2.gz	ZUKSSJGIKGAHKP-RKDXNWHRSA-N	1	2	166.224	0.667	10	30		ACEELO
N#C[C@@H]1C[NH2+]C[C@@H](C2CCC2)O1	306340869	345215524	/nfs/dbraw/zinc/21/55/24/345215524.db2.gz	ZUKSSJGIKGAHKP-BDAKNGLRSA-N	1	2	166.224	0.667	10	30		ACEELO
N#C[C@H]1C[NH2+]C[C@H](C2CCC2)O1	306340870	345215604	/nfs/dbraw/zinc/21/56/04/345215604.db2.gz	ZUKSSJGIKGAHKP-DTWKUNHWSA-N	1	2	166.224	0.667	10	30		ACEELO
CC#CCOCc1[nH]cc[nH+]1	306342725	345216684	/nfs/dbraw/zinc/21/66/84/345216684.db2.gz	HUDOWSJQOQBEGJ-UHFFFAOYSA-N	1	2	150.181	0.950	10	30		ACEELO
CC#CC[NH2+]Cc1cocn1	306354557	345226470	/nfs/dbraw/zinc/22/64/70/345226470.db2.gz	RMEMGUIEXZZPMN-UHFFFAOYSA-N	1	2	150.181	0.788	10	30		ACEELO
N/[NH+]=C/c1ccc(Cl)nc1N	306367847	345237395	/nfs/dbraw/zinc/23/73/95/345237395.db2.gz	KEKLCJZSTXWFDC-XCVCLJGOSA-N	1	2	170.603	0.610	10	30		ACEELO
C#CCON=c1cc(C)[nH]c(N)[nH+]1	306373261	345240684	/nfs/dbraw/zinc/24/06/84/345240684.db2.gz	SDUVTFVQIDOHOS-UHFFFAOYSA-N	1	2	178.195	0.344	10	30		ACEELO
C[NH+]1CC(NC2=CC(=O)CC2)C1	306374616	345242100	/nfs/dbraw/zinc/24/21/00/345242100.db2.gz	KQRRIHQETKDURN-UHFFFAOYSA-N	1	2	166.224	0.137	10	30		ACEELO
C#CC[N@H+]1CCN(CC)C(=O)[C@H]1C	306385266	345250231	/nfs/dbraw/zinc/25/02/31/345250231.db2.gz	BDUDUOUARYELRB-SECBINFHSA-N	1	2	180.251	0.172	10	30		ACEELO
C#CC[N@@H+]1CCN(CC)C(=O)[C@H]1C	306385266	345250233	/nfs/dbraw/zinc/25/02/33/345250233.db2.gz	BDUDUOUARYELRB-SECBINFHSA-N	1	2	180.251	0.172	10	30		ACEELO
C#CC[N@H+]1CCN(CC)C(=O)[C@@H]1C	306385269	345250339	/nfs/dbraw/zinc/25/03/39/345250339.db2.gz	BDUDUOUARYELRB-VIFPVBQESA-N	1	2	180.251	0.172	10	30		ACEELO
C#CC[N@@H+]1CCN(CC)C(=O)[C@@H]1C	306385269	345250341	/nfs/dbraw/zinc/25/03/41/345250341.db2.gz	BDUDUOUARYELRB-VIFPVBQESA-N	1	2	180.251	0.172	10	30		ACEELO
C=C(C)C[NH2+][C@H]1CCOC1=O	306388255	345251717	/nfs/dbraw/zinc/25/17/17/345251717.db2.gz	VHGSWZAMZIMXQJ-ZETCQYMHSA-N	1	2	155.197	0.468	10	30		ACEELO
CC#CC(=O)Nc1cc[nH+]cc1O	306389149	345253010	/nfs/dbraw/zinc/25/30/10/345253010.db2.gz	WMDJIOWUBWSADJ-UHFFFAOYSA-N	1	2	176.175	0.749	10	30		ACEELO
CC[C@](C)(OC)[C@H]([NH3+])C#N	306404245	345263833	/nfs/dbraw/zinc/26/38/33/345263833.db2.gz	HVQCCIYGGFBXQW-RQJHMYQMSA-N	1	2	142.202	0.652	10	30		ACEELO
CC[C@](C)(OC)[C@@H]([NH3+])C#N	306404242	345263930	/nfs/dbraw/zinc/26/39/30/345263930.db2.gz	HVQCCIYGGFBXQW-BQBZGAKWSA-N	1	2	142.202	0.652	10	30		ACEELO
CC[C@@](C)(OC)[C@@H]([NH3+])C#N	306404243	345264010	/nfs/dbraw/zinc/26/40/10/345264010.db2.gz	HVQCCIYGGFBXQW-NKWVEPMBSA-N	1	2	142.202	0.652	10	30		ACEELO
CC[C@@](C)(OC)[C@H]([NH3+])C#N	306404244	345264126	/nfs/dbraw/zinc/26/41/26/345264126.db2.gz	HVQCCIYGGFBXQW-RNFRBKRXSA-N	1	2	142.202	0.652	10	30		ACEELO
CO[C@H]1C[C@]([NH3+])(C#N)C12CCC2	306406225	345265533	/nfs/dbraw/zinc/26/55/33/345265533.db2.gz	WWBZRKFACFTVFJ-CBAPKCEASA-N	1	2	166.224	0.796	10	30		ACEELO
CO[C@@H]1C[C@@]([NH3+])(C#N)C12CCC2	306406228	345265817	/nfs/dbraw/zinc/26/58/17/345265817.db2.gz	WWBZRKFACFTVFJ-VXNVDRBHSA-N	1	2	166.224	0.796	10	30		ACEELO
CO[C@@H]1C[C@]([NH3+])(C#N)C12CCC2	306406224	345265842	/nfs/dbraw/zinc/26/58/42/345265842.db2.gz	WWBZRKFACFTVFJ-APPZFPTMSA-N	1	2	166.224	0.796	10	30		ACEELO
CO[C@H]1C[C@@]([NH3+])(C#N)C12CCC2	306406226	345265878	/nfs/dbraw/zinc/26/58/78/345265878.db2.gz	WWBZRKFACFTVFJ-IONNQARKSA-N	1	2	166.224	0.796	10	30		ACEELO
C#C[C@H](C)[N@H+](C)CCC#N	306416799	345274482	/nfs/dbraw/zinc/27/44/82/345274482.db2.gz	RIFONWRJWLCYQK-QMMMGPOBSA-N	1	2	136.198	0.854	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)CCC#N	306416799	345274485	/nfs/dbraw/zinc/27/44/85/345274485.db2.gz	RIFONWRJWLCYQK-QMMMGPOBSA-N	1	2	136.198	0.854	10	30		ACEELO
C#C[C@@H](C)[N@H+](C)CCC#N	306416798	345274773	/nfs/dbraw/zinc/27/47/73/345274773.db2.gz	RIFONWRJWLCYQK-MRVPVSSYSA-N	1	2	136.198	0.854	10	30		ACEELO
C#C[C@@H](C)[N@@H+](C)CCC#N	306416798	345274775	/nfs/dbraw/zinc/27/47/75/345274775.db2.gz	RIFONWRJWLCYQK-MRVPVSSYSA-N	1	2	136.198	0.854	10	30		ACEELO
CO[NH+]=C(N)C[C@@H]1CCCO1	306419354	345276663	/nfs/dbraw/zinc/27/66/63/345276663.db2.gz	XCBIWIWHGWMEPI-LURJTMIESA-N	1	2	158.201	0.474	10	30		ACEELO
CO[NH+]=C(N)C[C@H]1CCCO1	306419355	345276732	/nfs/dbraw/zinc/27/67/32/345276732.db2.gz	XCBIWIWHGWMEPI-ZCFIWIBFSA-N	1	2	158.201	0.474	10	30		ACEELO
CC(C)(C)C[NH+]1CC(O)(CC#N)C1	306421291	345278582	/nfs/dbraw/zinc/27/85/82/345278582.db2.gz	HAKOBRMGHLAQBK-UHFFFAOYSA-N	1	2	182.267	0.993	10	30		ACEELO
CSC(=NC1C[NH+](C)C1)NC#N	306423459	345280696	/nfs/dbraw/zinc/28/06/96/345280696.db2.gz	BKZHDTYUWMGKMG-UHFFFAOYSA-N	1	2	184.268	0.090	10	30		ACEELO
C#CC(=O)Nc1c[nH+]ccc1OC	306435660	345295701	/nfs/dbraw/zinc/29/57/01/345295701.db2.gz	LCJBPUIWQMIZOI-UHFFFAOYSA-N	1	2	176.175	0.662	10	30		ACEELO
CC(C)[NH+]1CC(NC2=CC(=O)CC2)C1	306439501	345299792	/nfs/dbraw/zinc/29/97/92/345299792.db2.gz	NIWSDKMYKYQBKU-UHFFFAOYSA-N	1	2	194.278	0.915	10	30		ACEELO
C#CCOCc1[nH]cc[nH+]1	306478939	345345464	/nfs/dbraw/zinc/34/54/64/345345464.db2.gz	DJIQYXNFCJPOOT-UHFFFAOYSA-N	1	2	136.154	0.560	10	30		ACEELO
C#CC[NH+]1CCN(CC=C)CC1	306452037	345312175	/nfs/dbraw/zinc/31/21/75/345312175.db2.gz	UNOQXTBLUPNTSI-UHFFFAOYSA-N	1	2	164.252	0.423	10	30		ACEELO
O=C[C@H]1CCC[N@H+](Cc2ncc[nH]2)C1	306459212	345318475	/nfs/dbraw/zinc/31/84/75/345318475.db2.gz	DLRJYWYVWOFGHN-VIFPVBQESA-N	1	2	193.250	0.821	10	30		ACEELO
O=C[C@H]1CCC[N@@H+](Cc2ncc[nH]2)C1	306459212	345318478	/nfs/dbraw/zinc/31/84/78/345318478.db2.gz	DLRJYWYVWOFGHN-VIFPVBQESA-N	1	2	193.250	0.821	10	30		ACEELO
O=C[C@@H]1CCC[N@H+](Cc2ncc[nH]2)C1	306459211	345318754	/nfs/dbraw/zinc/31/87/54/345318754.db2.gz	DLRJYWYVWOFGHN-SECBINFHSA-N	1	2	193.250	0.821	10	30		ACEELO
O=C[C@@H]1CCC[N@@H+](Cc2ncc[nH]2)C1	306459211	345318755	/nfs/dbraw/zinc/31/87/55/345318755.db2.gz	DLRJYWYVWOFGHN-SECBINFHSA-N	1	2	193.250	0.821	10	30		ACEELO
N#C[C@]1(Cc2csnn2)CCC[NH2+]1	306462876	345322547	/nfs/dbraw/zinc/32/25/47/345322547.db2.gz	HDHIVHDTIVITQV-MRVPVSSYSA-N	1	2	194.263	0.726	10	30		ACEELO
N#C[C@@]1(Cc2csnn2)CCC[NH2+]1	306462879	345322729	/nfs/dbraw/zinc/32/27/29/345322729.db2.gz	HDHIVHDTIVITQV-QMMMGPOBSA-N	1	2	194.263	0.726	10	30		ACEELO
C[C@H](C#N)[NH+]1CCC(CCO)CC1	306464567	345324949	/nfs/dbraw/zinc/32/49/49/345324949.db2.gz	AOZIZWOWBPRSPL-SECBINFHSA-N	1	2	182.267	0.993	10	30		ACEELO
C#CC[N@@H+](C)Cc1cc[nH]n1	306468805	345330456	/nfs/dbraw/zinc/33/04/56/345330456.db2.gz	SXEVJWTYRIKCHJ-UHFFFAOYSA-N	1	2	149.197	0.475	10	30		ACEELO
C#CC[N@H+](C)Cc1cc[nH]n1	306468805	345330458	/nfs/dbraw/zinc/33/04/58/345330458.db2.gz	SXEVJWTYRIKCHJ-UHFFFAOYSA-N	1	2	149.197	0.475	10	30		ACEELO
CC[C@@](C)(C#N)C(=O)NC1C[NH+](C)C1	306469150	345331264	/nfs/dbraw/zinc/33/12/64/345331264.db2.gz	OXDDJNURWQKJEP-JTQLQIEISA-N	1	2	195.266	0.356	10	30		ACEELO
C[NH+]1CC(Nc2ccnc(C#N)n2)C1	306470437	345333464	/nfs/dbraw/zinc/33/34/64/345333464.db2.gz	QQAJVNQZJITJRN-UHFFFAOYSA-N	1	2	189.222	0.074	10	30		ACEELO
COC[C@H](C#N)[N@@H+]1CC[C@@H](C)C1	306474170	345338874	/nfs/dbraw/zinc/33/88/74/345338874.db2.gz	FTINMWGFMNLCIS-BDAKNGLRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H](C#N)[N@H+]1CC[C@@H](C)C1	306474170	345338875	/nfs/dbraw/zinc/33/88/75/345338875.db2.gz	FTINMWGFMNLCIS-BDAKNGLRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H](C#N)[N@@H+]1CC[C@@H](C)C1	306474173	345338898	/nfs/dbraw/zinc/33/88/98/345338898.db2.gz	FTINMWGFMNLCIS-RKDXNWHRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H](C#N)[N@H+]1CC[C@@H](C)C1	306474173	345338900	/nfs/dbraw/zinc/33/89/00/345338900.db2.gz	FTINMWGFMNLCIS-RKDXNWHRSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H](C#N)[N@@H+]1CC[C@H](C)C1	306474171	345338908	/nfs/dbraw/zinc/33/89/08/345338908.db2.gz	FTINMWGFMNLCIS-DTWKUNHWSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@@H](C#N)[N@H+]1CC[C@H](C)C1	306474171	345338911	/nfs/dbraw/zinc/33/89/11/345338911.db2.gz	FTINMWGFMNLCIS-DTWKUNHWSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H](C#N)[N@@H+]1CC[C@H](C)C1	306474172	345338970	/nfs/dbraw/zinc/33/89/70/345338970.db2.gz	FTINMWGFMNLCIS-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
COC[C@H](C#N)[N@H+]1CC[C@H](C)C1	306474172	345338971	/nfs/dbraw/zinc/33/89/71/345338971.db2.gz	FTINMWGFMNLCIS-IUCAKERBSA-N	1	2	168.240	0.867	10	30		ACEELO
C[NH+]1CC(Nc2ncncc2C#N)C1	306476096	345341473	/nfs/dbraw/zinc/34/14/73/345341473.db2.gz	XOZZEFLRBIKMGA-UHFFFAOYSA-N	1	2	189.222	0.074	10	30		ACEELO
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C[NH2+][C@@]1(C#N)CC[C@@H]1C	306477476	345343589	/nfs/dbraw/zinc/34/35/89/345343589.db2.gz	AOKDSQOQRMFYKS-NKWVEPMBSA-N	1	2	124.187	0.898	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@H]2C[C@H]21	306479245	345346272	/nfs/dbraw/zinc/34/62/72/345346272.db2.gz	HVKKDIAQFVSFAG-RNJXMRFFSA-N	1	2	136.198	0.898	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@@H]2C[C@@H]21	306479241	345346397	/nfs/dbraw/zinc/34/63/97/345346397.db2.gz	HVKKDIAQFVSFAG-CSMHCCOUSA-N	1	2	136.198	0.898	10	30		ACEELO
Cc1csc(C(N)=[NH+]N)c1	306480981	345349174	/nfs/dbraw/zinc/34/91/74/345349174.db2.gz	CLGLDHNBNLRLFG-UHFFFAOYSA-N	1	2	155.226	0.636	10	30		ACEELO
C[C@H]1CC(NC(=O)CC#N)=[NH+]N1C	306492365	345364706	/nfs/dbraw/zinc/36/47/06/345364706.db2.gz	XGNLFLLCHCBQAI-LURJTMIESA-N	1	2	180.211	0.054	10	30		ACEELO
C[C@@H]1CC(NC(=O)CC#N)=[NH+]N1C	306492366	345364716	/nfs/dbraw/zinc/36/47/16/345364716.db2.gz	XGNLFLLCHCBQAI-ZCFIWIBFSA-N	1	2	180.211	0.054	10	30		ACEELO
N#CCCC[N@@H+]1CCO[C@@H]2C[C@@H]21	306493112	345365834	/nfs/dbraw/zinc/36/58/34/345365834.db2.gz	SFLNRFIJILNQNX-DTWKUNHWSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CCCC[N@H+]1CCO[C@@H]2C[C@@H]21	306493112	345365837	/nfs/dbraw/zinc/36/58/37/345365837.db2.gz	SFLNRFIJILNQNX-DTWKUNHWSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CCCC[N@@H+]1CCO[C@H]2C[C@H]21	306493110	345366059	/nfs/dbraw/zinc/36/60/59/345366059.db2.gz	SFLNRFIJILNQNX-BDAKNGLRSA-N	1	2	166.224	0.763	10	30		ACEELO
N#CCCC[N@H+]1CCO[C@H]2C[C@H]21	306493110	345366061	/nfs/dbraw/zinc/36/60/61/345366061.db2.gz	SFLNRFIJILNQNX-BDAKNGLRSA-N	1	2	166.224	0.763	10	30		ACEELO
C#CC(C)(C)Nc1nc(C)[nH+]c(N)n1	306508185	345380893	/nfs/dbraw/zinc/38/08/93/345380893.db2.gz	ADNGNCQKEYQFLL-UHFFFAOYSA-N	1	2	191.238	0.586	10	30		ACEELO
C#CC(C)(C)Nc1nc(N)nc(C)[nH+]1	306508185	345380895	/nfs/dbraw/zinc/38/08/95/345380895.db2.gz	ADNGNCQKEYQFLL-UHFFFAOYSA-N	1	2	191.238	0.586	10	30		ACEELO
Cn1c([NH2+]CCC#N)cccc1=O	306510822	345382878	/nfs/dbraw/zinc/38/28/78/345382878.db2.gz	LSBGZZQUFXPXMM-UHFFFAOYSA-N	1	2	177.207	0.711	10	30		ACEELO
C=CC[NH2+][C@@H]1CCSC1=O	306512164	345383897	/nfs/dbraw/zinc/38/38/97/345383897.db2.gz	OYUCBUIQXHCFPG-ZCFIWIBFSA-N	1	2	157.238	0.794	10	30		ACEELO
C#C[C@@H](C)[N@H+](C)CN1CCOC1=S	306528595	345399893	/nfs/dbraw/zinc/39/98/93/345399893.db2.gz	BPVOHLHQOWSGEW-MRVPVSSYSA-N	1	2	198.291	0.515	10	30		ACEELO
C#C[C@@H](C)[N@@H+](C)CN1CCOC1=S	306528595	345399896	/nfs/dbraw/zinc/39/98/96/345399896.db2.gz	BPVOHLHQOWSGEW-MRVPVSSYSA-N	1	2	198.291	0.515	10	30		ACEELO
C#C[C@H](C)[N@H+](C)CN1CCOC1=S	306528600	345399984	/nfs/dbraw/zinc/39/99/84/345399984.db2.gz	BPVOHLHQOWSGEW-QMMMGPOBSA-N	1	2	198.291	0.515	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)CN1CCOC1=S	306528600	345399986	/nfs/dbraw/zinc/39/99/86/345399986.db2.gz	BPVOHLHQOWSGEW-QMMMGPOBSA-N	1	2	198.291	0.515	10	30		ACEELO
C=C[C@@H](C)[N@@H+]1CCc2n[nH]nc2C1	306529172	345400262	/nfs/dbraw/zinc/40/02/62/345400262.db2.gz	FFYHSFIMBSOOPN-SSDOTTSWSA-N	1	2	178.239	0.737	10	30		ACEELO
C=C[C@@H](C)[N@H+]1CCc2n[nH]nc2C1	306529172	345400264	/nfs/dbraw/zinc/40/02/64/345400264.db2.gz	FFYHSFIMBSOOPN-SSDOTTSWSA-N	1	2	178.239	0.737	10	30		ACEELO
C=C[C@H](C)[N@@H+]1CCc2n[nH]nc2C1	306529174	345400308	/nfs/dbraw/zinc/40/03/08/345400308.db2.gz	FFYHSFIMBSOOPN-ZETCQYMHSA-N	1	2	178.239	0.737	10	30		ACEELO
C=C[C@H](C)[N@H+]1CCc2n[nH]nc2C1	306529174	345400309	/nfs/dbraw/zinc/40/03/09/345400309.db2.gz	FFYHSFIMBSOOPN-ZETCQYMHSA-N	1	2	178.239	0.737	10	30		ACEELO
Cn1c[nH+]cc1[C@@H]1CC[C@@H](C=O)O1	306531945	345403408	/nfs/dbraw/zinc/40/34/08/345403408.db2.gz	BCFJBGJVHDEOMN-CBAPKCEASA-N	1	2	180.207	0.839	10	30		ACEELO
Cn1c[nH+]cc1[C@H]1CC[C@H](C=O)O1	306531950	345403447	/nfs/dbraw/zinc/40/34/47/345403447.db2.gz	BCFJBGJVHDEOMN-VXNVDRBHSA-N	1	2	180.207	0.839	10	30		ACEELO
Cn1c[nH+]cc1[C@H]1CC[C@@H](C=O)O1	306531948	345403482	/nfs/dbraw/zinc/40/34/82/345403482.db2.gz	BCFJBGJVHDEOMN-IONNQARKSA-N	1	2	180.207	0.839	10	30		ACEELO
Cn1c[nH+]cc1[C@@H]1CC[C@H](C=O)O1	306531944	345403516	/nfs/dbraw/zinc/40/35/16/345403516.db2.gz	BCFJBGJVHDEOMN-APPZFPTMSA-N	1	2	180.207	0.839	10	30		ACEELO
C#CCCNc1nc(C)[nH+]c(N)n1	306534213	345406615	/nfs/dbraw/zinc/40/66/15/345406615.db2.gz	NTHVDVHQCUVTGS-UHFFFAOYSA-N	1	2	177.211	0.197	10	30		ACEELO
C#CCCNc1nc(N)nc(C)[nH+]1	306534213	345406617	/nfs/dbraw/zinc/40/66/17/345406617.db2.gz	NTHVDVHQCUVTGS-UHFFFAOYSA-N	1	2	177.211	0.197	10	30		ACEELO
CC(=O)N1CC[NH+](C(C)(C)C=O)CC1	306534449	345406880	/nfs/dbraw/zinc/40/68/80/345406880.db2.gz	DQLSAJLCGHCDPD-UHFFFAOYSA-N	1	2	198.266	0.128	10	30		ACEELO
CCC1(O)C[NH+](C(C)(C)C=O)C1	306538324	345412164	/nfs/dbraw/zinc/41/21/64/345412164.db2.gz	JRNHSWJNQOMARF-UHFFFAOYSA-N	1	2	171.240	0.421	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCCC[C@H](CO)C1	306539893	345413680	/nfs/dbraw/zinc/41/36/80/345413680.db2.gz	OHFVKVRBPYFGFX-UWVGGRQHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCCC[C@H](CO)C1	306539893	345413683	/nfs/dbraw/zinc/41/36/83/345413683.db2.gz	OHFVKVRBPYFGFX-UWVGGRQHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCCC[C@H](CO)C1	306539895	345413784	/nfs/dbraw/zinc/41/37/84/345413784.db2.gz	OHFVKVRBPYFGFX-ZJUUUORDSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCCC[C@H](CO)C1	306539895	345413786	/nfs/dbraw/zinc/41/37/86/345413786.db2.gz	OHFVKVRBPYFGFX-ZJUUUORDSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCCC[C@@H](CO)C1	306539892	345413805	/nfs/dbraw/zinc/41/38/05/345413805.db2.gz	OHFVKVRBPYFGFX-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCCC[C@@H](CO)C1	306539892	345413809	/nfs/dbraw/zinc/41/38/09/345413809.db2.gz	OHFVKVRBPYFGFX-NXEZZACHSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCCC[C@@H](CO)C1	306539894	345413885	/nfs/dbraw/zinc/41/38/85/345413885.db2.gz	OHFVKVRBPYFGFX-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCCC[C@@H](CO)C1	306539894	345413887	/nfs/dbraw/zinc/41/38/87/345413887.db2.gz	OHFVKVRBPYFGFX-VHSXEESVSA-N	1	2	182.267	0.993	10	30		ACEELO
COC(C)(C)[C@H]([NH3+])C#N	306541662	345415717	/nfs/dbraw/zinc/41/57/17/345415717.db2.gz	QAILCJOLBUGRNC-RXMQYKEDSA-N	1	2	128.175	0.262	10	30		ACEELO
COC(C)(C)[C@@H]([NH3+])C#N	306541664	345415721	/nfs/dbraw/zinc/41/57/21/345415721.db2.gz	QAILCJOLBUGRNC-YFKPBYRVSA-N	1	2	128.175	0.262	10	30		ACEELO
CCO[NH+]=C(N)[C@H]1CCOC1	306542239	345416351	/nfs/dbraw/zinc/41/63/51/345416351.db2.gz	URGHKDYRGKUEJP-LURJTMIESA-N	1	2	158.201	0.332	10	30		ACEELO
CCO[NH+]=C(N)[C@@H]1CCOC1	306542240	345416767	/nfs/dbraw/zinc/41/67/67/345416767.db2.gz	URGHKDYRGKUEJP-ZCFIWIBFSA-N	1	2	158.201	0.332	10	30		ACEELO
CN(C)c1ccc([C@H](O)C=O)c[nH+]1	306554344	345430114	/nfs/dbraw/zinc/43/01/14/345430114.db2.gz	BNKADBDXXWPMDE-MRVPVSSYSA-N	1	2	180.207	0.380	10	30		ACEELO
C[C@H]1C[N@@H+](C(C)(C)C=O)CCC1=O	306557551	345432834	/nfs/dbraw/zinc/43/28/34/345432834.db2.gz	NURKMDJIAYQDPV-QMMMGPOBSA-N	1	2	183.251	0.875	10	30		ACEELO
C[C@H]1C[N@H+](C(C)(C)C=O)CCC1=O	306557551	345432835	/nfs/dbraw/zinc/43/28/35/345432835.db2.gz	NURKMDJIAYQDPV-QMMMGPOBSA-N	1	2	183.251	0.875	10	30		ACEELO
CCC[C@H](OC)[C@@H]([NH3+])C#N	306561002	345437015	/nfs/dbraw/zinc/43/70/15/345437015.db2.gz	SJDUVUNVQFVXIG-BQBZGAKWSA-N	1	2	142.202	0.652	10	30		ACEELO
CCC[C@H](OC)[C@H]([NH3+])C#N	306561005	345437105	/nfs/dbraw/zinc/43/71/05/345437105.db2.gz	SJDUVUNVQFVXIG-RQJHMYQMSA-N	1	2	142.202	0.652	10	30		ACEELO
CCC[C@@H](OC)[C@@H]([NH3+])C#N	306561003	345437315	/nfs/dbraw/zinc/43/73/15/345437315.db2.gz	SJDUVUNVQFVXIG-NKWVEPMBSA-N	1	2	142.202	0.652	10	30		ACEELO
CCC[C@@H](OC)[C@H]([NH3+])C#N	306561004	345437337	/nfs/dbraw/zinc/43/73/37/345437337.db2.gz	SJDUVUNVQFVXIG-RNFRBKRXSA-N	1	2	142.202	0.652	10	30		ACEELO
OC1C[NH+](C/C=C/CS)C1	306563576	345439510	/nfs/dbraw/zinc/43/95/10/345439510.db2.gz	PQFDVSZUCBWBMK-OWOJBTEDSA-N	1	2	159.254	0.149	10	30		ACEELO
N/C(CC[C@H]1CCOC1)=[NH+]\O	306564738	345440972	/nfs/dbraw/zinc/44/09/72/345440972.db2.gz	DYMHNQPGKZPCNZ-LURJTMIESA-N	1	2	158.201	0.550	10	30		ACEELO
N/C(CC[C@@H]1CCOC1)=[NH+]\O	306564740	345441023	/nfs/dbraw/zinc/44/10/23/345441023.db2.gz	DYMHNQPGKZPCNZ-ZCFIWIBFSA-N	1	2	158.201	0.550	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1cocn1	306571013	345448422	/nfs/dbraw/zinc/44/84/22/345448422.db2.gz	NRQRWBOFAYOVRZ-ZETCQYMHSA-N	1	2	150.181	0.786	10	30		ACEELO
N#CC[C@H]1CC[N@@H+]([C@H]2CCOC2=O)C1	306572952	345450088	/nfs/dbraw/zinc/45/00/88/345450088.db2.gz	HFSZVXSFQXWJPZ-IUCAKERBSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@H]1CC[N@H+]([C@H]2CCOC2=O)C1	306572952	345450090	/nfs/dbraw/zinc/45/00/90/345450090.db2.gz	HFSZVXSFQXWJPZ-IUCAKERBSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1	306572951	345450224	/nfs/dbraw/zinc/45/02/24/345450224.db2.gz	HFSZVXSFQXWJPZ-DTWKUNHWSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@H]1CC[N@H+]([C@@H]2CCOC2=O)C1	306572951	345450225	/nfs/dbraw/zinc/45/02/25/345450225.db2.gz	HFSZVXSFQXWJPZ-DTWKUNHWSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1	306572953	345450232	/nfs/dbraw/zinc/45/02/32/345450232.db2.gz	HFSZVXSFQXWJPZ-RKDXNWHRSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@@H]1CC[N@H+]([C@@H]2CCOC2=O)C1	306572953	345450234	/nfs/dbraw/zinc/45/02/34/345450234.db2.gz	HFSZVXSFQXWJPZ-RKDXNWHRSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@@H]1CC[N@@H+]([C@H]2CCOC2=O)C1	306572950	345450309	/nfs/dbraw/zinc/45/03/09/345450309.db2.gz	HFSZVXSFQXWJPZ-BDAKNGLRSA-N	1	2	194.234	0.537	10	30		ACEELO
N#CC[C@@H]1CC[N@H+]([C@H]2CCOC2=O)C1	306572950	345450310	/nfs/dbraw/zinc/45/03/10/345450310.db2.gz	HFSZVXSFQXWJPZ-BDAKNGLRSA-N	1	2	194.234	0.537	10	30		ACEELO
N#C[C@@H]([NH3+])CN1CCC(F)(F)C1	306592337	345469584	/nfs/dbraw/zinc/46/95/84/345469584.db2.gz	QVDVGHGUGSRJHQ-ZCFIWIBFSA-N	1	2	175.182	0.178	10	30		ACEELO
N#C[C@H]([NH3+])CN1CCC(F)(F)C1	306592336	345469700	/nfs/dbraw/zinc/46/97/00/345469700.db2.gz	QVDVGHGUGSRJHQ-LURJTMIESA-N	1	2	175.182	0.178	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@H]1CCO	306602283	345477872	/nfs/dbraw/zinc/47/78/72/345477872.db2.gz	VTNQTJSVUUMYQV-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@H]1CCO	306602283	345477876	/nfs/dbraw/zinc/47/78/76/345477876.db2.gz	VTNQTJSVUUMYQV-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CCC[C@@H]1CCO	306602286	345477884	/nfs/dbraw/zinc/47/78/84/345477884.db2.gz	VTNQTJSVUUMYQV-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](C#N)[N@H+]1CCC[C@@H]1CCO	306602286	345477887	/nfs/dbraw/zinc/47/78/87/345477887.db2.gz	VTNQTJSVUUMYQV-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@H]1CCO	306602285	345478045	/nfs/dbraw/zinc/47/80/45/345478045.db2.gz	VTNQTJSVUUMYQV-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@H]1CCO	306602285	345478049	/nfs/dbraw/zinc/47/80/49/345478049.db2.gz	VTNQTJSVUUMYQV-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CCC[C@@H]1CCO	306602284	345478175	/nfs/dbraw/zinc/47/81/75/345478175.db2.gz	VTNQTJSVUUMYQV-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CCC[C@@H]1CCO	306602284	345478179	/nfs/dbraw/zinc/47/81/79/345478179.db2.gz	VTNQTJSVUUMYQV-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
N#C[C@]1([C@@H]2CCC[C@@H]2O)CCC[NH2+]1	306606139	345480935	/nfs/dbraw/zinc/48/09/35/345480935.db2.gz	QWEDZAMLGIMXQP-UTLUCORTSA-N	1	2	180.251	0.793	10	30		ACEELO
N#C[C@]1([C@H]2CCC[C@@H]2O)CCC[NH2+]1	306606138	345480975	/nfs/dbraw/zinc/48/09/75/345480975.db2.gz	QWEDZAMLGIMXQP-GUBZILKMSA-N	1	2	180.251	0.793	10	30		ACEELO
N#C[C@]1([C@@H]2CCC[C@H]2O)CCC[NH2+]1	306606137	345481098	/nfs/dbraw/zinc/48/10/98/345481098.db2.gz	QWEDZAMLGIMXQP-BBBLOLIVSA-N	1	2	180.251	0.793	10	30		ACEELO
N#C[C@]1([C@H]2CCC[C@H]2O)CCC[NH2+]1	306606136	345481209	/nfs/dbraw/zinc/48/12/09/345481209.db2.gz	QWEDZAMLGIMXQP-AEJSXWLSSA-N	1	2	180.251	0.793	10	30		ACEELO
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CC1(O)C[NH+](C/C=C/CS)C1	306678958	345540975	/nfs/dbraw/zinc/54/09/75/345540975.db2.gz	AWCBTZXXJITUQH-NSCUHMNNSA-N	1	2	173.281	0.539	10	30		ACEELO
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[NH2+]=CC(=O)C=Cc1ccccc1	306748767	345590171	/nfs/dbraw/zinc/59/01/71/345590171.db2.gz	HKQNYFITTNNLHY-UHFFFAOYSA-N	1	2	159.188	0.566	10	30		ACEELO
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COC1(C)C[NH+](C[C@H]2CO2)C1	306817676	345633625	/nfs/dbraw/zinc/63/36/25/345633625.db2.gz	DPQZFZXNUHAUPE-ZETCQYMHSA-N	1	2	157.213	0.106	10	30		ACEELO
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C[C@@H]1[NH2+]C[C@@H](C#N)O[C@@H]1C	306830598	345644219	/nfs/dbraw/zinc/64/42/19/345644219.db2.gz	LMYMCTLEEXXHKX-RRKCRQDMSA-N	1	2	140.186	0.275	10	30		ACEELO
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CC[C@@H](OC)[C@H]([NH3+])C#N	306854264	345659323	/nfs/dbraw/zinc/65/93/23/345659323.db2.gz	URYJNKJKJYVKBA-PHDIDXHHSA-N	1	2	128.175	0.262	10	30		ACEELO
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CC[C@H](C#N)[N@H+]1C[C@H](O)C2(CC2)C1	306885814	345681968	/nfs/dbraw/zinc/68/19/68/345681968.db2.gz	RWIWLZIDDJAXDQ-BDAKNGLRSA-N	1	2	180.251	0.745	10	30		ACEELO
CC[C@H](C#N)[N@@H+]1C[C@@H](O)C2(CC2)C1	306885817	345682017	/nfs/dbraw/zinc/68/20/17/345682017.db2.gz	RWIWLZIDDJAXDQ-RKDXNWHRSA-N	1	2	180.251	0.745	10	30		ACEELO
CC[C@H](C#N)[N@H+]1C[C@@H](O)C2(CC2)C1	306885817	345682020	/nfs/dbraw/zinc/68/20/20/345682020.db2.gz	RWIWLZIDDJAXDQ-RKDXNWHRSA-N	1	2	180.251	0.745	10	30		ACEELO
C#CC[NH2+]Cc1cnsn1	306889501	345686118	/nfs/dbraw/zinc/68/61/18/345686118.db2.gz	UAUZFMQSXVEVOK-UHFFFAOYSA-N	1	2	153.210	0.261	10	30		ACEELO
CC[C@]1(C)C[C@H]1NC(NC)=[NH+]N	306902455	345692129	/nfs/dbraw/zinc/69/21/29/345692129.db2.gz	HVDXVDKMCBEORJ-HTRCEHHLSA-N	1	2	170.260	0.214	10	30		ACEELO
C#CC[NH2+][C@@H]1CCCO[C@@H]1C#N	306918803	345698005	/nfs/dbraw/zinc/69/80/05/345698005.db2.gz	DBHWWJQVTRKDHZ-RKDXNWHRSA-N	1	2	164.208	0.280	10	30		ACEELO
C#CC[NH2+][C@H]1CCCO[C@@H]1C#N	306918792	345698036	/nfs/dbraw/zinc/69/80/36/345698036.db2.gz	DBHWWJQVTRKDHZ-DTWKUNHWSA-N	1	2	164.208	0.280	10	30		ACEELO
C#CC[NH2+][C@@H]1CCCO[C@H]1C#N	306918787	345698086	/nfs/dbraw/zinc/69/80/86/345698086.db2.gz	DBHWWJQVTRKDHZ-BDAKNGLRSA-N	1	2	164.208	0.280	10	30		ACEELO
C#CC[NH2+][C@H]1CCCO[C@H]1C#N	306918797	345698090	/nfs/dbraw/zinc/69/80/90/345698090.db2.gz	DBHWWJQVTRKDHZ-IUCAKERBSA-N	1	2	164.208	0.280	10	30		ACEELO
CC[C@](C)(O)C[NH+]1CC(C)(C#N)C1	306925190	345701958	/nfs/dbraw/zinc/70/19/58/345701958.db2.gz	LQXBTBUNANHGEV-JTQLQIEISA-N	1	2	182.267	0.993	10	30		ACEELO
CC[C@@](C)(O)C[NH+]1CC(C)(C#N)C1	306925191	345701979	/nfs/dbraw/zinc/70/19/79/345701979.db2.gz	LQXBTBUNANHGEV-SNVBAGLBSA-N	1	2	182.267	0.993	10	30		ACEELO
CCNC(=[NH+]N)c1cc(C)cc(C)n1	306953019	345716075	/nfs/dbraw/zinc/71/60/75/345716075.db2.gz	DCRVVLSKBBQSAL-UHFFFAOYSA-N	1	2	192.266	0.928	10	30		ACEELO
C=C(Cl)C[N@@H+]1CCNC(=O)CC1	306952701	345716101	/nfs/dbraw/zinc/71/61/01/345716101.db2.gz	HHZZVABUZDBBHB-UHFFFAOYSA-N	1	2	188.658	0.561	10	30		ACEELO
C=C(Cl)C[N@H+]1CCNC(=O)CC1	306952701	345716103	/nfs/dbraw/zinc/71/61/03/345716103.db2.gz	HHZZVABUZDBBHB-UHFFFAOYSA-N	1	2	188.658	0.561	10	30		ACEELO
C[C@H]1COCC[N@@H+]1C(C)(C)C=O	306962115	345721073	/nfs/dbraw/zinc/72/10/73/345721073.db2.gz	BDRRMALXVWUGHE-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@H]1COCC[N@H+]1C(C)(C)C=O	306962115	345721075	/nfs/dbraw/zinc/72/10/75/345721075.db2.gz	BDRRMALXVWUGHE-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H]1COCC[N@@H+]1C(C)(C)C=O	306962114	345721399	/nfs/dbraw/zinc/72/13/99/345721399.db2.gz	BDRRMALXVWUGHE-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H]1COCC[N@H+]1C(C)(C)C=O	306962114	345721401	/nfs/dbraw/zinc/72/14/01/345721401.db2.gz	BDRRMALXVWUGHE-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H](CC#N)NC1C[NH+](C)C1	306980069	345731792	/nfs/dbraw/zinc/73/17/92/345731792.db2.gz	FESDXYGQDZLFPX-ZETCQYMHSA-N	1	2	153.229	0.192	10	30		ACEELO
C[C@H](CC#N)NC1C[NH+](C)C1	306980067	345731918	/nfs/dbraw/zinc/73/19/18/345731918.db2.gz	FESDXYGQDZLFPX-SSDOTTSWSA-N	1	2	153.229	0.192	10	30		ACEELO
O=CC[N@@H+]1CCOCC12CCCC2	306984372	345734093	/nfs/dbraw/zinc/73/40/93/345734093.db2.gz	VCTLJRRCOYTLDU-UHFFFAOYSA-N	1	2	183.251	0.830	10	30		ACEELO
O=CC[N@H+]1CCOCC12CCCC2	306984372	345734096	/nfs/dbraw/zinc/73/40/96/345734096.db2.gz	VCTLJRRCOYTLDU-UHFFFAOYSA-N	1	2	183.251	0.830	10	30		ACEELO
CC1(C)C[C@@]([NH3+])(C#N)CO1	306987753	345736450	/nfs/dbraw/zinc/73/64/50/345736450.db2.gz	QMFHSXWDPKVUEU-SSDOTTSWSA-N	1	2	140.186	0.406	10	30		ACEELO
CC1(C)C[C@]([NH3+])(C#N)CO1	306987754	345736491	/nfs/dbraw/zinc/73/64/91/345736491.db2.gz	QMFHSXWDPKVUEU-ZETCQYMHSA-N	1	2	140.186	0.406	10	30		ACEELO
CC(C)(N/C(N)=[NH+]/O)C(F)(F)F	306988150	345736508	/nfs/dbraw/zinc/73/65/08/345736508.db2.gz	ASOVXWQMMLSHRC-UHFFFAOYSA-N	1	2	185.149	0.621	10	30		ACEELO
C#CC[C@@]1(C#N)CCC[NH2+]1	306998202	345742192	/nfs/dbraw/zinc/74/21/92/345742192.db2.gz	XWXYLKAUNXZISK-QMMMGPOBSA-N	1	2	134.182	0.655	10	30		ACEELO
C#CC[C@]1(C#N)CCC[NH2+]1	306998201	345742252	/nfs/dbraw/zinc/74/22/52/345742252.db2.gz	XWXYLKAUNXZISK-MRVPVSSYSA-N	1	2	134.182	0.655	10	30		ACEELO
N#C[C@@]1(Cc2cnsn2)CCC[NH2+]1	307009223	345749663	/nfs/dbraw/zinc/74/96/63/345749663.db2.gz	IGWNPLJYCRWHDI-QMMMGPOBSA-N	1	2	194.263	0.726	10	30		ACEELO
N#C[C@]1(Cc2cnsn2)CCC[NH2+]1	307009221	345749716	/nfs/dbraw/zinc/74/97/16/345749716.db2.gz	IGWNPLJYCRWHDI-MRVPVSSYSA-N	1	2	194.263	0.726	10	30		ACEELO
C#CC[NH2+][C@@H](C)c1nnc(C)[nH]1	307011035	345750574	/nfs/dbraw/zinc/75/05/74/345750574.db2.gz	JNQRJGWSQLNSIW-LURJTMIESA-N	1	2	164.212	0.397	10	30		ACEELO
C#CC[NH2+][C@H](C)c1nnc(C)[nH]1	307011036	345751395	/nfs/dbraw/zinc/75/13/95/345751395.db2.gz	JNQRJGWSQLNSIW-ZCFIWIBFSA-N	1	2	164.212	0.397	10	30		ACEELO
CC#CC[NH2+]Cc1nnc(C)s1	307017564	345755529	/nfs/dbraw/zinc/75/55/29/345755529.db2.gz	PZROWIPSGORVIV-UHFFFAOYSA-N	1	2	181.264	0.959	10	30		ACEELO
C#CC[NH2+][C@@H](C)c1ccon1	307024301	345761015	/nfs/dbraw/zinc/76/10/15/345761015.db2.gz	WBGZOMUQYPTPNM-ZETCQYMHSA-N	1	2	150.181	0.958	10	30		ACEELO
C#CC[NH2+][C@H](C)c1ccon1	307024299	345761113	/nfs/dbraw/zinc/76/11/13/345761113.db2.gz	WBGZOMUQYPTPNM-SSDOTTSWSA-N	1	2	150.181	0.958	10	30		ACEELO
C[C@H](C#N)[N@H+](C)C[C@H]1CCC[C@H]1O	307025804	345762405	/nfs/dbraw/zinc/76/24/05/345762405.db2.gz	XORPTCFHOGGFJQ-OPRDCNLKSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@@H+](C)C[C@H]1CCC[C@H]1O	307025804	345762410	/nfs/dbraw/zinc/76/24/10/345762410.db2.gz	XORPTCFHOGGFJQ-OPRDCNLKSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@H+](C)C[C@@H]1CCC[C@H]1O	307025803	345762566	/nfs/dbraw/zinc/76/25/66/345762566.db2.gz	XORPTCFHOGGFJQ-KXUCPTDWSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@H+](C)C[C@H]1CCC[C@@H]1O	307025802	345762591	/nfs/dbraw/zinc/76/25/91/345762591.db2.gz	XORPTCFHOGGFJQ-BBBLOLIVSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@@H+](C)C[C@H]1CCC[C@@H]1O	307025802	345762592	/nfs/dbraw/zinc/76/25/92/345762592.db2.gz	XORPTCFHOGGFJQ-BBBLOLIVSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@H+](C)C[C@@H]1CCC[C@@H]1O	307025805	345762614	/nfs/dbraw/zinc/76/26/14/345762614.db2.gz	XORPTCFHOGGFJQ-UTLUCORTSA-N	1	2	182.267	0.991	10	30		ACEELO
C[C@H](C#N)[N@@H+](C)C[C@@H]1CCC[C@@H]1O	307025805	345762617	/nfs/dbraw/zinc/76/26/17/345762617.db2.gz	XORPTCFHOGGFJQ-UTLUCORTSA-N	1	2	182.267	0.991	10	30		ACEELO
CC1(O)C[NH+](C(C)(C)C=O)C1	307035243	345769008	/nfs/dbraw/zinc/76/90/08/345769008.db2.gz	WOSBDVAOTNSYRY-UHFFFAOYSA-N	1	2	157.213	0.031	10	30		ACEELO
N#C[C@@H](N)C[N@@H+]1CCC2(CC2)C1	307091240	345804494	/nfs/dbraw/zinc/80/44/94/345804494.db2.gz	QTTGNAIXKHHJJQ-MRVPVSSYSA-N	1	2	165.240	0.323	10	30		ACEELO
N#C[C@@H](N)C[N@H+]1CCC2(CC2)C1	307091240	345804498	/nfs/dbraw/zinc/80/44/98/345804498.db2.gz	QTTGNAIXKHHJJQ-MRVPVSSYSA-N	1	2	165.240	0.323	10	30		ACEELO
N#C[C@H](N)C[N@@H+]1CCC2(CC2)C1	307091246	345804777	/nfs/dbraw/zinc/80/47/77/345804777.db2.gz	QTTGNAIXKHHJJQ-QMMMGPOBSA-N	1	2	165.240	0.323	10	30		ACEELO
N#C[C@H](N)C[N@H+]1CCC2(CC2)C1	307091246	345804781	/nfs/dbraw/zinc/80/47/81/345804781.db2.gz	QTTGNAIXKHHJJQ-QMMMGPOBSA-N	1	2	165.240	0.323	10	30		ACEELO
CC#CC[N@@H+]1CCO[C@H](C(F)F)C1	307096027	345807424	/nfs/dbraw/zinc/80/74/24/345807424.db2.gz	PBSOSMOYRZTCGK-QMMMGPOBSA-N	1	2	189.205	0.976	10	30		ACEELO
CC#CC[N@H+]1CCO[C@H](C(F)F)C1	307096027	345807426	/nfs/dbraw/zinc/80/74/26/345807426.db2.gz	PBSOSMOYRZTCGK-QMMMGPOBSA-N	1	2	189.205	0.976	10	30		ACEELO
CC#CC[N@@H+]1CCO[C@@H](C(F)F)C1	307096017	345807502	/nfs/dbraw/zinc/80/75/02/345807502.db2.gz	PBSOSMOYRZTCGK-MRVPVSSYSA-N	1	2	189.205	0.976	10	30		ACEELO
CC#CC[N@H+]1CCO[C@@H](C(F)F)C1	307096017	345807504	/nfs/dbraw/zinc/80/75/04/345807504.db2.gz	PBSOSMOYRZTCGK-MRVPVSSYSA-N	1	2	189.205	0.976	10	30		ACEELO
C#CCO[NH+]=c1cc[nH]cc1N	307096308	345807581	/nfs/dbraw/zinc/80/75/81/345807581.db2.gz	HONVLDPHRRIZNZ-UHFFFAOYSA-N	1	2	163.180	0.641	10	30		ACEELO
C#CCONc1cc[nH+]cc1N	307096308	345807583	/nfs/dbraw/zinc/80/75/83/345807583.db2.gz	HONVLDPHRRIZNZ-UHFFFAOYSA-N	1	2	163.180	0.641	10	30		ACEELO
C[C@@H]1C[C@@]([NH3+])(C#N)[C@@H](C)O1	307100215	345809735	/nfs/dbraw/zinc/80/97/35/345809735.db2.gz	XQWKOSBEORWQBQ-FSDSQADBSA-N	1	2	140.186	0.405	10	30		ACEELO
C[C@@H]1C[C@]([NH3+])(C#N)[C@@H](C)O1	307100216	345809755	/nfs/dbraw/zinc/80/97/55/345809755.db2.gz	XQWKOSBEORWQBQ-QYNIQEEDSA-N	1	2	140.186	0.405	10	30		ACEELO
C[C@@H]1O[C@H](C)C[C@@]1([NH3+])C#N	307100213	345809904	/nfs/dbraw/zinc/80/99/04/345809904.db2.gz	XQWKOSBEORWQBQ-DSYKOEDSSA-N	1	2	140.186	0.405	10	30		ACEELO
C[C@@H]1O[C@H](C)C[C@]1([NH3+])C#N	307100218	345809909	/nfs/dbraw/zinc/80/99/09/345809909.db2.gz	XQWKOSBEORWQBQ-VQVTYTSYSA-N	1	2	140.186	0.405	10	30		ACEELO
CN(CC#N)Cc1cc[nH+]c(N)c1	307107486	345813773	/nfs/dbraw/zinc/81/37/73/345813773.db2.gz	FUVHZWLYVUSLDQ-UHFFFAOYSA-N	1	2	176.223	0.619	10	30		ACEELO
C=C(C)C(=O)[C@H]1[NH2+]CCO[C@@H]1C	307108706	345814215	/nfs/dbraw/zinc/81/42/15/345814215.db2.gz	BABBESNEXPNOEW-SFYZADRCSA-N	1	2	169.224	0.509	10	30		ACEELO
C=C(C)C(=O)[C@@H]1[NH2+]CCO[C@@H]1C	307108704	345814249	/nfs/dbraw/zinc/81/42/49/345814249.db2.gz	BABBESNEXPNOEW-HTQZYQBOSA-N	1	2	169.224	0.509	10	30		ACEELO
C=C(C)C(=O)[C@@H]1[NH2+]CCO[C@H]1C	307108705	345814487	/nfs/dbraw/zinc/81/44/87/345814487.db2.gz	BABBESNEXPNOEW-JGVFFNPUSA-N	1	2	169.224	0.509	10	30		ACEELO
C=C(C)C(=O)[C@H]1[NH2+]CCO[C@H]1C	307108707	345814535	/nfs/dbraw/zinc/81/45/35/345814535.db2.gz	BABBESNEXPNOEW-YUMQZZPRSA-N	1	2	169.224	0.509	10	30		ACEELO
c1cn(CC[C@@H]2CO2)c[nH+]1	307108831	345814891	/nfs/dbraw/zinc/81/48/91/345814891.db2.gz	JNFICJZRJAOIHD-SSDOTTSWSA-N	1	2	138.170	0.672	10	30		ACEELO
c1cn(CC[C@H]2CO2)c[nH+]1	307108832	345815242	/nfs/dbraw/zinc/81/52/42/345815242.db2.gz	JNFICJZRJAOIHD-ZETCQYMHSA-N	1	2	138.170	0.672	10	30		ACEELO
C[N@H+](CC#N)CC1CCC(O)CC1	307114595	345818042	/nfs/dbraw/zinc/81/80/42/345818042.db2.gz	NKIORYACWPFYTQ-UHFFFAOYSA-N	1	2	182.267	0.993	10	30		ACEELO
C[N@@H+](CC#N)CC1CCC(O)CC1	307114595	345818046	/nfs/dbraw/zinc/81/80/46/345818046.db2.gz	NKIORYACWPFYTQ-UHFFFAOYSA-N	1	2	182.267	0.993	10	30		ACEELO
CC#CCNc1nc(C)[nH+]c(N)n1	307120720	345820845	/nfs/dbraw/zinc/82/08/45/345820845.db2.gz	HYKDRPAMFSGUMD-UHFFFAOYSA-N	1	2	177.211	0.197	10	30		ACEELO
CC#CCNc1nc(N)nc(C)[nH+]1	307120720	345820848	/nfs/dbraw/zinc/82/08/48/345820848.db2.gz	HYKDRPAMFSGUMD-UHFFFAOYSA-N	1	2	177.211	0.197	10	30		ACEELO
C[C@H]([N@H+](C)CC#N)C(C)(C)O	307127691	345825369	/nfs/dbraw/zinc/82/53/69/345825369.db2.gz	DSUJGKYBNMCHCS-ZETCQYMHSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@H]([N@@H+](C)CC#N)C(C)(C)O	307127691	345825371	/nfs/dbraw/zinc/82/53/71/345825371.db2.gz	DSUJGKYBNMCHCS-ZETCQYMHSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@@H]([N@H+](C)CC#N)C(C)(C)O	307127690	345825641	/nfs/dbraw/zinc/82/56/41/345825641.db2.gz	DSUJGKYBNMCHCS-SSDOTTSWSA-N	1	2	156.229	0.601	10	30		ACEELO
C[C@@H]([N@@H+](C)CC#N)C(C)(C)O	307127690	345825643	/nfs/dbraw/zinc/82/56/43/345825643.db2.gz	DSUJGKYBNMCHCS-SSDOTTSWSA-N	1	2	156.229	0.601	10	30		ACEELO
C=C(CS)C[NH+]1CC(O)C1	307135956	345831066	/nfs/dbraw/zinc/83/10/66/345831066.db2.gz	SIYIHGAMBLALFF-UHFFFAOYSA-N	1	2	159.254	0.149	10	30		ACEELO
CC[N@@H+]1CC[C@](C#N)(NC)C1	307146972	345839909	/nfs/dbraw/zinc/83/99/09/345839909.db2.gz	OFBSAJDPDQUSKT-MRVPVSSYSA-N	1	2	153.229	0.194	10	30		ACEELO
CC[N@H+]1CC[C@](C#N)(NC)C1	307146972	345839912	/nfs/dbraw/zinc/83/99/12/345839912.db2.gz	OFBSAJDPDQUSKT-MRVPVSSYSA-N	1	2	153.229	0.194	10	30		ACEELO
CC[N@@H+]1CC[C@@](C#N)(NC)C1	307146974	345840132	/nfs/dbraw/zinc/84/01/32/345840132.db2.gz	OFBSAJDPDQUSKT-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
CC[N@H+]1CC[C@@](C#N)(NC)C1	307146974	345840134	/nfs/dbraw/zinc/84/01/34/345840134.db2.gz	OFBSAJDPDQUSKT-QMMMGPOBSA-N	1	2	153.229	0.194	10	30		ACEELO
C#C[C@H](C)Nc1nc(C)[nH+]c(N)n1	307163435	345855600	/nfs/dbraw/zinc/85/56/00/345855600.db2.gz	IIEKMYCTMZRWSS-YFKPBYRVSA-N	1	2	177.211	0.196	10	30		ACEELO
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C#CCO[NH+]=c1cc[nH]c(C(N)=O)c1	307396913	346016343	/nfs/dbraw/zinc/01/63/43/346016343.db2.gz	UAWPNELDMWCKER-UHFFFAOYSA-N	1	2	191.190	0.157	10	30		ACEELO
C#C[C@H](C)[N@H+](C)Cc1nonc1C	307405439	346022379	/nfs/dbraw/zinc/02/23/79/346022379.db2.gz	FALVPIWYGXUQRU-ZETCQYMHSA-N	1	2	179.223	0.832	10	30		ACEELO
C#C[C@H](C)[N@@H+](C)Cc1nonc1C	307405439	346022381	/nfs/dbraw/zinc/02/23/81/346022381.db2.gz	FALVPIWYGXUQRU-ZETCQYMHSA-N	1	2	179.223	0.832	10	30		ACEELO
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C#C[C@@H](C)[N@@H+](C)Cc1nonc1C	307405430	346022694	/nfs/dbraw/zinc/02/26/94/346022694.db2.gz	FALVPIWYGXUQRU-SSDOTTSWSA-N	1	2	179.223	0.832	10	30		ACEELO
CC(C)[C@H](C)N1CC[NH2+]C[C@H]1C#N	307438196	346040056	/nfs/dbraw/zinc/04/00/56/346040056.db2.gz	RJXVFGATRLXKEF-VHSXEESVSA-N	1	2	181.283	0.828	10	30		ACEELO
CC(C)[C@H](C)N1CC[NH2+]C[C@@H]1C#N	307438195	346040115	/nfs/dbraw/zinc/04/01/15/346040115.db2.gz	RJXVFGATRLXKEF-UWVGGRQHSA-N	1	2	181.283	0.828	10	30		ACEELO
CC(C)[C@@H](C)N1CC[NH2+]C[C@H]1C#N	307438194	346040121	/nfs/dbraw/zinc/04/01/21/346040121.db2.gz	RJXVFGATRLXKEF-NXEZZACHSA-N	1	2	181.283	0.828	10	30		ACEELO
CC(C)[C@@H](C)N1CC[NH2+]C[C@@H]1C#N	307438197	346040303	/nfs/dbraw/zinc/04/03/03/346040303.db2.gz	RJXVFGATRLXKEF-ZJUUUORDSA-N	1	2	181.283	0.828	10	30		ACEELO
N#CCOCc1[nH]cc[nH+]1	307462252	346054993	/nfs/dbraw/zinc/05/49/93/346054993.db2.gz	GJDHXOZZVJZXCF-UHFFFAOYSA-N	1	2	137.142	0.450	10	30		ACEELO
CC[N@@H+]1CC[C@](C#N)(NC(C)C)C1	307478838	346065149	/nfs/dbraw/zinc/06/51/49/346065149.db2.gz	NSLXYXKXCXMFOE-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
CC[N@H+]1CC[C@](C#N)(NC(C)C)C1	307478838	346065150	/nfs/dbraw/zinc/06/51/50/346065150.db2.gz	NSLXYXKXCXMFOE-SNVBAGLBSA-N	1	2	181.283	0.972	10	30		ACEELO
C#C[C@@H](C)[NH2+]Cc1cnsn1	307478896	346065255	/nfs/dbraw/zinc/06/52/55/346065255.db2.gz	WKBMCXSDUJOGOU-ZCFIWIBFSA-N	1	2	167.237	0.649	10	30		ACEELO
C#C[C@H](C)[NH2+]Cc1cnsn1	307478895	346065259	/nfs/dbraw/zinc/06/52/59/346065259.db2.gz	WKBMCXSDUJOGOU-LURJTMIESA-N	1	2	167.237	0.649	10	30		ACEELO
CC[N@@H+]1CC[C@@](C#N)(NC(C)C)C1	307478837	346065375	/nfs/dbraw/zinc/06/53/75/346065375.db2.gz	NSLXYXKXCXMFOE-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
CC[N@H+]1CC[C@@](C#N)(NC(C)C)C1	307478837	346065377	/nfs/dbraw/zinc/06/53/77/346065377.db2.gz	NSLXYXKXCXMFOE-JTQLQIEISA-N	1	2	181.283	0.972	10	30		ACEELO
C=C(Cl)CNc1nc(C)[nH+]c(N)n1	307489977	346071279	/nfs/dbraw/zinc/07/12/79/346071279.db2.gz	FQGMMQPXKAPORX-UHFFFAOYSA-N	1	2	199.645	0.927	10	30		ACEELO
C=C(Cl)CNc1nc(N)nc(C)[nH+]1	307489977	346071281	/nfs/dbraw/zinc/07/12/81/346071281.db2.gz	FQGMMQPXKAPORX-UHFFFAOYSA-N	1	2	199.645	0.927	10	30		ACEELO
N#C[C@]1(CCF)CCC[NH2+]1	307507164	346080968	/nfs/dbraw/zinc/08/09/68/346080968.db2.gz	ZARQXJGEDPIUOW-SSDOTTSWSA-N	1	2	142.177	0.992	10	30		ACEELO
N#C[C@@]1(CCF)CCC[NH2+]1	307507165	346081048	/nfs/dbraw/zinc/08/10/48/346081048.db2.gz	ZARQXJGEDPIUOW-ZETCQYMHSA-N	1	2	142.177	0.992	10	30		ACEELO
C[C@@H](CO)[N@@H+]1CCCC[C@H]1C#N	307520169	346088908	/nfs/dbraw/zinc/08/89/08/346088908.db2.gz	PWGBFGOYYYBEJA-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](CO)[N@H+]1CCCC[C@H]1C#N	307520169	346088909	/nfs/dbraw/zinc/08/89/09/346088909.db2.gz	PWGBFGOYYYBEJA-IUCAKERBSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](CO)[N@@H+]1CCCC[C@H]1C#N	307520167	346088964	/nfs/dbraw/zinc/08/89/64/346088964.db2.gz	PWGBFGOYYYBEJA-BDAKNGLRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](CO)[N@@H+]1CCCC[C@@H]1C#N	307520168	346088999	/nfs/dbraw/zinc/08/89/99/346088999.db2.gz	PWGBFGOYYYBEJA-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@@H](CO)[N@H+]1CCCC[C@@H]1C#N	307520168	346089000	/nfs/dbraw/zinc/08/90/00/346089000.db2.gz	PWGBFGOYYYBEJA-DTWKUNHWSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](CO)[N@@H+]1CCCC[C@@H]1C#N	307520170	346089072	/nfs/dbraw/zinc/08/90/72/346089072.db2.gz	PWGBFGOYYYBEJA-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
C[C@H](CO)[N@H+]1CCCC[C@@H]1C#N	307520170	346089075	/nfs/dbraw/zinc/08/90/75/346089075.db2.gz	PWGBFGOYYYBEJA-RKDXNWHRSA-N	1	2	168.240	0.745	10	30		ACEELO
C#CC[NH+]1CC(OCC)C1	307541737	346101251	/nfs/dbraw/zinc/10/12/51/346101251.db2.gz	YDHFQOONOKOXCX-UHFFFAOYSA-N	1	2	139.198	0.340	10	30		ACEELO
C#CC[NH2+]Cc1nnc(C)s1	307544372	346103490	/nfs/dbraw/zinc/10/34/90/346103490.db2.gz	HDARWCTVJCDXDJ-UHFFFAOYSA-N	1	2	167.237	0.569	10	30		ACEELO
O=CC[N@H+]1CC[C@](O)(C(F)(F)F)C1	307547041	346105141	/nfs/dbraw/zinc/10/51/41/346105141.db2.gz	KYVWVTAYSBRQPB-ZCFIWIBFSA-N	1	2	197.156	0.184	10	30		ACEELO
O=CC[N@@H+]1CC[C@](O)(C(F)(F)F)C1	307547041	346105144	/nfs/dbraw/zinc/10/51/44/346105144.db2.gz	KYVWVTAYSBRQPB-ZCFIWIBFSA-N	1	2	197.156	0.184	10	30		ACEELO
O=CC[N@H+]1CC[C@@](O)(C(F)(F)F)C1	307547040	346105265	/nfs/dbraw/zinc/10/52/65/346105265.db2.gz	KYVWVTAYSBRQPB-LURJTMIESA-N	1	2	197.156	0.184	10	30		ACEELO
O=CC[N@@H+]1CC[C@@](O)(C(F)(F)F)C1	307547040	346105269	/nfs/dbraw/zinc/10/52/69/346105269.db2.gz	KYVWVTAYSBRQPB-LURJTMIESA-N	1	2	197.156	0.184	10	30		ACEELO
CC(C)(C)[C@@H]1C[NH2+]C[C@H](C#N)O1	307567599	346117399	/nfs/dbraw/zinc/11/73/99/346117399.db2.gz	UJYWAXOBELXTBD-YUMQZZPRSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)(C)[C@@H]1C[NH2+]C[C@@H](C#N)O1	307567598	346117412	/nfs/dbraw/zinc/11/74/12/346117412.db2.gz	UJYWAXOBELXTBD-SFYZADRCSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)(C)[C@H]1C[NH2+]C[C@@H](C#N)O1	307567596	346117459	/nfs/dbraw/zinc/11/74/59/346117459.db2.gz	UJYWAXOBELXTBD-HTQZYQBOSA-N	1	2	168.240	0.913	10	30		ACEELO
CC(C)(C)[C@H]1C[NH2+]C[C@H](C#N)O1	307567597	346117714	/nfs/dbraw/zinc/11/77/14/346117714.db2.gz	UJYWAXOBELXTBD-JGVFFNPUSA-N	1	2	168.240	0.913	10	30		ACEELO
Cn1c[nH+]cc1CNCC#N	307604634	346141812	/nfs/dbraw/zinc/14/18/12/346141812.db2.gz	WTFIKRCPKMVUML-UHFFFAOYSA-N	1	2	150.185	0.033	10	30		ACEELO
C#CC[NH2+][C@H]1CCSC1=O	307610169	346145127	/nfs/dbraw/zinc/14/51/27/346145127.db2.gz	FKANRAHBHWKTJQ-LURJTMIESA-N	1	2	155.222	0.241	10	30		ACEELO
N#CC[N@@H+]1C[C@H]2C[C@@H](O)CC[C@H]2C1	307612719	346146963	/nfs/dbraw/zinc/14/69/63/346146963.db2.gz	LBSNTSKFVKBVBU-AEJSXWLSSA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@H+]1C[C@H]2C[C@@H](O)CC[C@H]2C1	307612719	346146964	/nfs/dbraw/zinc/14/69/64/346146964.db2.gz	LBSNTSKFVKBVBU-AEJSXWLSSA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@H+]1C[C@@H]2CC[C@@H](O)C[C@H]2C1	307612722	346146973	/nfs/dbraw/zinc/14/69/73/346146973.db2.gz	LBSNTSKFVKBVBU-LPEHRKFASA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@@H+]1C[C@@H]2CC[C@@H](O)C[C@H]2C1	307612722	346146976	/nfs/dbraw/zinc/14/69/76/346146976.db2.gz	LBSNTSKFVKBVBU-LPEHRKFASA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1	307612720	346147181	/nfs/dbraw/zinc/14/71/81/346147181.db2.gz	LBSNTSKFVKBVBU-GUBZILKMSA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1	307612720	346147183	/nfs/dbraw/zinc/14/71/83/346147183.db2.gz	LBSNTSKFVKBVBU-GUBZILKMSA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@@H+]1C[C@H]2C[C@H](O)CC[C@H]2C1	307612721	346147215	/nfs/dbraw/zinc/14/72/15/346147215.db2.gz	LBSNTSKFVKBVBU-IVZWLZJFSA-N	1	2	180.251	0.603	10	30		ACEELO
N#CC[N@H+]1C[C@H]2C[C@H](O)CC[C@H]2C1	307612721	346147216	/nfs/dbraw/zinc/14/72/16/346147216.db2.gz	LBSNTSKFVKBVBU-IVZWLZJFSA-N	1	2	180.251	0.603	10	30		ACEELO
C#CCNc1nc(N)[nH+]c(CC)n1	307642424	346163713	/nfs/dbraw/zinc/16/37/13/346163713.db2.gz	LUTPTANWFYUMCS-UHFFFAOYSA-N	1	2	177.211	0.061	10	30		ACEELO
C#CCNc1nc(N)nc(CC)[nH+]1	307642424	346163715	/nfs/dbraw/zinc/16/37/15/346163715.db2.gz	LUTPTANWFYUMCS-UHFFFAOYSA-N	1	2	177.211	0.061	10	30		ACEELO
Cn1cc(C[C@@]2(C#N)CCC[NH2+]2)nn1	307644847	346165113	/nfs/dbraw/zinc/16/51/13/346165113.db2.gz	VUKLRGDBEVINEZ-SECBINFHSA-N	1	2	191.238	0.003	10	30		ACEELO
Cn1cc(C[C@]2(C#N)CCC[NH2+]2)nn1	307644848	346165380	/nfs/dbraw/zinc/16/53/80/346165380.db2.gz	VUKLRGDBEVINEZ-VIFPVBQESA-N	1	2	191.238	0.003	10	30		ACEELO
COC[C@H]1CC[N@@H+]1CCC#N	307647570	346166093	/nfs/dbraw/zinc/16/60/93/346166093.db2.gz	CXDSSTCUOMGDJP-MRVPVSSYSA-N	1	2	154.213	0.621	10	30		ACEELO
COC[C@H]1CC[N@H+]1CCC#N	307647570	346166094	/nfs/dbraw/zinc/16/60/94/346166094.db2.gz	CXDSSTCUOMGDJP-MRVPVSSYSA-N	1	2	154.213	0.621	10	30		ACEELO
COC[C@@H]1CC[N@@H+]1CCC#N	307647571	346166221	/nfs/dbraw/zinc/16/62/21/346166221.db2.gz	CXDSSTCUOMGDJP-QMMMGPOBSA-N	1	2	154.213	0.621	10	30		ACEELO
COC[C@@H]1CC[N@H+]1CCC#N	307647571	346166222	/nfs/dbraw/zinc/16/62/22/346166222.db2.gz	CXDSSTCUOMGDJP-QMMMGPOBSA-N	1	2	154.213	0.621	10	30		ACEELO
C[C@]([NH3+])(C#N)CN1CCC(F)(F)C1	307660263	346169930	/nfs/dbraw/zinc/16/99/30/346169930.db2.gz	UFPNDKTYTFAKQH-ZETCQYMHSA-N	1	2	189.209	0.568	10	30		ACEELO
C[C@@]([NH3+])(C#N)CN1CCC(F)(F)C1	307660258	346169943	/nfs/dbraw/zinc/16/99/43/346169943.db2.gz	UFPNDKTYTFAKQH-SSDOTTSWSA-N	1	2	189.209	0.568	10	30		ACEELO
C#C[C@H]([NH2+]C)C(C)(F)F	307661018	346170191	/nfs/dbraw/zinc/17/01/91/346170191.db2.gz	VCZGZVWMDNOHIG-YFKPBYRVSA-N	1	2	133.141	0.863	10	30		ACEELO
C#C[C@@H]([NH2+]C)C(C)(F)F	307661017	346170280	/nfs/dbraw/zinc/17/02/80/346170280.db2.gz	VCZGZVWMDNOHIG-RXMQYKEDSA-N	1	2	133.141	0.863	10	30		ACEELO
CNC(=[NH+]N)c1cc(C)cc(C)n1	307674821	346176541	/nfs/dbraw/zinc/17/65/41/346176541.db2.gz	DPHTVRHOUBHBFK-UHFFFAOYSA-N	1	2	178.239	0.538	10	30		ACEELO
C#CC[N@H+]1CCCC[C@@H]1/C(N)=N/O	307689886	346185605	/nfs/dbraw/zinc/18/56/05/346185605.db2.gz	NYXXSWFCAGVVNH-MRVPVSSYSA-N	1	2	181.239	0.221	10	30		ACEELO
C#CC[N@@H+]1CCCC[C@@H]1/C(N)=N/O	307689886	346185607	/nfs/dbraw/zinc/18/56/07/346185607.db2.gz	NYXXSWFCAGVVNH-MRVPVSSYSA-N	1	2	181.239	0.221	10	30		ACEELO
C#CC[N@H+]1CCCC[C@H]1/C(N)=N/O	307689887	346185767	/nfs/dbraw/zinc/18/57/67/346185767.db2.gz	NYXXSWFCAGVVNH-QMMMGPOBSA-N	1	2	181.239	0.221	10	30		ACEELO
C#CC[N@@H+]1CCCC[C@H]1/C(N)=N/O	307689887	346185768	/nfs/dbraw/zinc/18/57/68/346185768.db2.gz	NYXXSWFCAGVVNH-QMMMGPOBSA-N	1	2	181.239	0.221	10	30		ACEELO
CSC1([C@@H]([NH3+])C#N)CC1	307694189	346188141	/nfs/dbraw/zinc/18/81/41/346188141.db2.gz	ZYHZYXLNEYRXFJ-YFKPBYRVSA-N	1	2	142.227	0.733	10	30		ACEELO
CSC1([C@H]([NH3+])C#N)CC1	307694188	346188243	/nfs/dbraw/zinc/18/82/43/346188243.db2.gz	ZYHZYXLNEYRXFJ-RXMQYKEDSA-N	1	2	142.227	0.733	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CC[C@@H](C(N)=O)C1	307740698	346212413	/nfs/dbraw/zinc/21/24/13/346212413.db2.gz	HZKJDJUBGZSTTA-SSDOTTSWSA-N	1	2	181.239	0.096	10	30		ACEELO
CC(C)(C#N)[N@H+]1CC[C@@H](C(N)=O)C1	307740698	346212415	/nfs/dbraw/zinc/21/24/15/346212415.db2.gz	HZKJDJUBGZSTTA-SSDOTTSWSA-N	1	2	181.239	0.096	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CC[C@H](C(N)=O)C1	307740699	346212517	/nfs/dbraw/zinc/21/25/17/346212517.db2.gz	HZKJDJUBGZSTTA-ZETCQYMHSA-N	1	2	181.239	0.096	10	30		ACEELO
CC(C)(C#N)[N@H+]1CC[C@H](C(N)=O)C1	307740699	346212520	/nfs/dbraw/zinc/21/25/20/346212520.db2.gz	HZKJDJUBGZSTTA-ZETCQYMHSA-N	1	2	181.239	0.096	10	30		ACEELO
N#CCC(=O)Nc1cc[nH+]cc1O	307758193	346225891	/nfs/dbraw/zinc/22/58/91/346225891.db2.gz	NVLGEHZKDZWRLM-UHFFFAOYSA-N	1	2	177.163	0.639	10	30		ACEELO
CC[N@@H+](CC#N)CCC[C@H](C)O	307962238	346242673	/nfs/dbraw/zinc/24/26/73/346242673.db2.gz	MZFDRVNKPFXHFF-VIFPVBQESA-N	1	2	170.256	0.993	10	30		ACEELO
CC[N@H+](CC#N)CCC[C@H](C)O	307962238	346242675	/nfs/dbraw/zinc/24/26/75/346242675.db2.gz	MZFDRVNKPFXHFF-VIFPVBQESA-N	1	2	170.256	0.993	10	30		ACEELO
CC[N@@H+](CC#N)CCC[C@@H](C)O	307962237	346242882	/nfs/dbraw/zinc/24/28/82/346242882.db2.gz	MZFDRVNKPFXHFF-SECBINFHSA-N	1	2	170.256	0.993	10	30		ACEELO
CC[N@H+](CC#N)CCC[C@@H](C)O	307962237	346242885	/nfs/dbraw/zinc/24/28/85/346242885.db2.gz	MZFDRVNKPFXHFF-SECBINFHSA-N	1	2	170.256	0.993	10	30		ACEELO
CC#CC[N@@H+](C)[C@@H](C)C(=O)OC	307966911	346243826	/nfs/dbraw/zinc/24/38/26/346243826.db2.gz	CQRHIHALRLBLQL-QMMMGPOBSA-N	1	2	169.224	0.503	10	30		ACEELO
CC#CC[N@H+](C)[C@@H](C)C(=O)OC	307966911	346243828	/nfs/dbraw/zinc/24/38/28/346243828.db2.gz	CQRHIHALRLBLQL-QMMMGPOBSA-N	1	2	169.224	0.503	10	30		ACEELO
CC#CC[N@@H+](C)[C@H](C)C(=O)OC	307966910	346243848	/nfs/dbraw/zinc/24/38/48/346243848.db2.gz	CQRHIHALRLBLQL-MRVPVSSYSA-N	1	2	169.224	0.503	10	30		ACEELO
CC#CC[N@H+](C)[C@H](C)C(=O)OC	307966910	346243849	/nfs/dbraw/zinc/24/38/49/346243849.db2.gz	CQRHIHALRLBLQL-MRVPVSSYSA-N	1	2	169.224	0.503	10	30		ACEELO
C=CC[N@@H+](CC(=O)OC)C1CC1	308136434	346258799	/nfs/dbraw/zinc/25/87/99/346258799.db2.gz	DRBXNMBYHQOITD-UHFFFAOYSA-N	1	2	169.224	0.810	10	30		ACEELO
C[N@H+]1CCC(=NN2CCOCC2)C1	308375098	346293745	/nfs/dbraw/zinc/29/37/45/346293745.db2.gz	RUJISLGOSYETFT-UHFFFAOYSA-N	1	2	183.255	0.010	10	30		ACEELO
C[N@@H+]1CCC(=NN2CCOCC2)C1	308375098	346293743	/nfs/dbraw/zinc/29/37/43/346293743.db2.gz	RUJISLGOSYETFT-UHFFFAOYSA-N	1	2	183.255	0.010	10	30		ACEELO
Cc1[nH]c[nH+]c1C=Nn1cnnc1	308370480	346293822	/nfs/dbraw/zinc/29/38/22/346293822.db2.gz	KNSLTXHIZZYMKK-UHFFFAOYSA-N	1	2	176.183	0.192	10	30		ACEELO
CN(CC#N)C(=O)CCn1cc[nH+]c1	308641600	346316896	/nfs/dbraw/zinc/31/68/96/346316896.db2.gz	DLHNIBLDQMWKRT-UHFFFAOYSA-N	1	2	192.222	0.255	10	30		ACEELO
N#CCCCNC(=O)Cn1cc[nH+]c1	308658074	346317544	/nfs/dbraw/zinc/31/75/44/346317544.db2.gz	OJSZSHXQNMCKNU-UHFFFAOYSA-N	1	2	192.222	0.303	10	30		ACEELO
C[C@@H](CC#N)NC(=O)Cn1cc[nH+]c1	308658227	346317566	/nfs/dbraw/zinc/31/75/66/346317566.db2.gz	OLTBSYDOTCSBMQ-QMMMGPOBSA-N	1	2	192.222	0.301	10	30		ACEELO
C[C@@H](C#N)CNC(=O)Cn1cc[nH+]c1	308711162	346318237	/nfs/dbraw/zinc/31/82/37/346318237.db2.gz	YVOVVYMAXYHYIZ-QMMMGPOBSA-N	1	2	192.222	0.159	10	30		ACEELO
CCN(CC#N)C(=O)Cn1cc[nH+]c1	308708254	346318299	/nfs/dbraw/zinc/31/82/99/346318299.db2.gz	XOCICKYBDXKHQH-UHFFFAOYSA-N	1	2	192.222	0.255	10	30		ACEELO
CC[C@H](C#N)NC(=O)Cn1cc[nH+]c1	308703805	346318417	/nfs/dbraw/zinc/31/84/17/346318417.db2.gz	VXRIZXRYYCIMPG-MRVPVSSYSA-N	1	2	192.222	0.301	10	30		ACEELO
C[C@H](C#N)CNC(=O)Cn1cc[nH+]c1	308711161	346318452	/nfs/dbraw/zinc/31/84/52/346318452.db2.gz	YVOVVYMAXYHYIZ-MRVPVSSYSA-N	1	2	192.222	0.159	10	30		ACEELO
CC[C@@H](C#N)NC(=O)Cn1cc[nH+]c1	308703812	346318633	/nfs/dbraw/zinc/31/86/33/346318633.db2.gz	VXRIZXRYYCIMPG-QMMMGPOBSA-N	1	2	192.222	0.301	10	30		ACEELO
C[C@H](C#N)C[N@H+](C)[C@@H]1CCCNC1=O	334193177	346331131	/nfs/dbraw/zinc/33/11/31/346331131.db2.gz	SCTXNTOBAJJDNL-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@H](C#N)C[N@@H+](C)[C@@H]1CCCNC1=O	334193177	346331132	/nfs/dbraw/zinc/33/11/32/346331132.db2.gz	SCTXNTOBAJJDNL-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@H](C#N)C[N@H+](C)[C@H]1CCCNC1=O	334193169	346331284	/nfs/dbraw/zinc/33/12/84/346331284.db2.gz	SCTXNTOBAJJDNL-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@H](C#N)C[N@@H+](C)[C@H]1CCCNC1=O	334193169	346331287	/nfs/dbraw/zinc/33/12/87/346331287.db2.gz	SCTXNTOBAJJDNL-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
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CN(CC#N)CCn1cc[nH+]c1	393354045	346576957	/nfs/dbraw/zinc/57/69/57/346576957.db2.gz	HEAPNAMPPFXROB-UHFFFAOYSA-N	1	2	164.212	0.338	10	30		ACEELO
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C[C@@H]1CC[C@@]([NH3+])(C#N)CO1	401360467	346604534	/nfs/dbraw/zinc/60/45/34/346604534.db2.gz	HRSSMLQFFAHFJY-RNFRBKRXSA-N	1	2	140.186	0.406	10	30		ACEELO
C[C@H]1C[C@@]([NH3+])(C#N)CO1	401364009	346604565	/nfs/dbraw/zinc/60/45/65/346604565.db2.gz	DELAFAASMMCNDQ-NTSWFWBYSA-N	1	2	126.159	0.016	10	30		ACEELO
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CO[C@@]1(CO)CCC[N@H+](CCC#N)C1	401780565	346617599	/nfs/dbraw/zinc/61/75/99/346617599.db2.gz	PUNBAJHMGLRAGX-JTQLQIEISA-N	1	2	198.266	0.373	10	30		ACEELO
CO[C@@]1(CO)CCC[N@@H+](CCC#N)C1	401780565	346617601	/nfs/dbraw/zinc/61/76/01/346617601.db2.gz	PUNBAJHMGLRAGX-JTQLQIEISA-N	1	2	198.266	0.373	10	30		ACEELO
C=CC(=O)Cc1c[nH+]cn1C	401774333	346617612	/nfs/dbraw/zinc/61/76/12/346617612.db2.gz	QXQZKUKBSBRUCM-UHFFFAOYSA-N	1	2	150.181	0.718	10	30		ACEELO
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CO[C@]1(CO)CCC[N@@H+](CCC#N)C1	401780566	346617632	/nfs/dbraw/zinc/61/76/32/346617632.db2.gz	PUNBAJHMGLRAGX-SNVBAGLBSA-N	1	2	198.266	0.373	10	30		ACEELO
CC[NH2+][C@]1(C#N)CCC[C@H](O)C1	402426631	346629723	/nfs/dbraw/zinc/62/97/23/346629723.db2.gz	DPQUZPMFURAUKL-DTWKUNHWSA-N	1	2	168.240	0.793	10	30		ACEELO
CC[NH2+][C@@]1(C#N)CCC[C@@H](O)C1	402426630	346629836	/nfs/dbraw/zinc/62/98/36/346629836.db2.gz	DPQUZPMFURAUKL-BDAKNGLRSA-N	1	2	168.240	0.793	10	30		ACEELO
N#C[C@]1([NH3+])CCC[C@@H]1CCO	402467796	346630277	/nfs/dbraw/zinc/63/02/77/346630277.db2.gz	FHRHUGUKWDMMHR-HTQZYQBOSA-N	1	2	154.213	0.390	10	30		ACEELO
CC[NH2+][C@@]1(C#N)CCC[C@H](O)C1	402426632	346630283	/nfs/dbraw/zinc/63/02/83/346630283.db2.gz	DPQUZPMFURAUKL-IUCAKERBSA-N	1	2	168.240	0.793	10	30		ACEELO
N#C[C@@]1([NH3+])CCC[C@H]1CCO	402467799	346630315	/nfs/dbraw/zinc/63/03/15/346630315.db2.gz	FHRHUGUKWDMMHR-YUMQZZPRSA-N	1	2	154.213	0.390	10	30		ACEELO
CC(C)[NH2+][C@@]1(C#N)CC[C@@H](O)C1	402432935	346630384	/nfs/dbraw/zinc/63/03/84/346630384.db2.gz	IPBGYRSMFIJIAH-BDAKNGLRSA-N	1	2	168.240	0.792	10	30		ACEELO
CC(C)[NH2+][C@]1(C#N)CC[C@@H](O)C1	402432938	346630401	/nfs/dbraw/zinc/63/04/01/346630401.db2.gz	IPBGYRSMFIJIAH-RKDXNWHRSA-N	1	2	168.240	0.792	10	30		ACEELO
CC[NH2+][C@]1(C#N)CCC[C@@H](O)C1	402426633	346630456	/nfs/dbraw/zinc/63/04/56/346630456.db2.gz	DPQUZPMFURAUKL-RKDXNWHRSA-N	1	2	168.240	0.793	10	30		ACEELO
CC(C)[NH2+][C@]1(C#N)CC[C@H](O)C1	402432936	346630463	/nfs/dbraw/zinc/63/04/63/346630463.db2.gz	IPBGYRSMFIJIAH-DTWKUNHWSA-N	1	2	168.240	0.792	10	30		ACEELO
CC(C)[NH2+][C@@]1(C#N)CC[C@H](O)C1	402432937	346630478	/nfs/dbraw/zinc/63/04/78/346630478.db2.gz	IPBGYRSMFIJIAH-IUCAKERBSA-N	1	2	168.240	0.792	10	30		ACEELO
N#C[C@]1([NH3+])CCC[C@H]1CCO	402467797	346630484	/nfs/dbraw/zinc/63/04/84/346630484.db2.gz	FHRHUGUKWDMMHR-JGVFFNPUSA-N	1	2	154.213	0.390	10	30		ACEELO
N#C[C@@]1([NH3+])CCC[C@@H]1CCO	402467798	346630540	/nfs/dbraw/zinc/63/05/40/346630540.db2.gz	FHRHUGUKWDMMHR-SFYZADRCSA-N	1	2	154.213	0.390	10	30		ACEELO
N#C[C@@]1([NH3+])CCC[C@H](O)C1	403218349	346633951	/nfs/dbraw/zinc/63/39/51/346633951.db2.gz	KANASUBJPBENRJ-NKWVEPMBSA-N	1	2	140.186	0.142	10	30		ACEELO
C[NH2+][C@@]1(C#N)CCC[C@@H](CO)C1	403194948	346633915	/nfs/dbraw/zinc/63/39/15/346633915.db2.gz	LMYDYYSIBKXPSI-BDAKNGLRSA-N	1	2	168.240	0.651	10	30		ACEELO
C[NH2+][C@]1(C#N)CCC[C@H](CO)C1	403194950	346633936	/nfs/dbraw/zinc/63/39/36/346633936.db2.gz	LMYDYYSIBKXPSI-DTWKUNHWSA-N	1	2	168.240	0.651	10	30		ACEELO
N#C[C@@]1([NH3+])CCC[C@@H](O)C1	403218350	346633942	/nfs/dbraw/zinc/63/39/42/346633942.db2.gz	KANASUBJPBENRJ-RNFRBKRXSA-N	1	2	140.186	0.142	10	30		ACEELO
N#C[C@@]1([NH3+])CCC[C@@H](CO)C1	403219746	346633946	/nfs/dbraw/zinc/63/39/46/346633946.db2.gz	KJIPRAHBHCHSSH-HTQZYQBOSA-N	1	2	154.213	0.390	10	30		ACEELO
N#C[C@@]1([NH3+])CCC[C@H](CO)C1	403219748	346633958	/nfs/dbraw/zinc/63/39/58/346633958.db2.gz	KJIPRAHBHCHSSH-JGVFFNPUSA-N	1	2	154.213	0.390	10	30		ACEELO
N#C[C@]1([NH3+])CCC[C@H](O)C1	403218346	346633970	/nfs/dbraw/zinc/63/39/70/346633970.db2.gz	KANASUBJPBENRJ-BQBZGAKWSA-N	1	2	140.186	0.142	10	30		ACEELO
N#C[C@]1([NH3+])CCC[C@@H](O)C1	403218351	346633974	/nfs/dbraw/zinc/63/39/74/346633974.db2.gz	KANASUBJPBENRJ-RQJHMYQMSA-N	1	2	140.186	0.142	10	30		ACEELO
C[NH2+][C@@]1(C#N)CCC[C@H](CO)C1	403194952	346634001	/nfs/dbraw/zinc/63/40/01/346634001.db2.gz	LMYDYYSIBKXPSI-IUCAKERBSA-N	1	2	168.240	0.651	10	30		ACEELO
N#C[C@]1([NH3+])CCC[C@H](CO)C1	403219752	346634021	/nfs/dbraw/zinc/63/40/21/346634021.db2.gz	KJIPRAHBHCHSSH-YUMQZZPRSA-N	1	2	154.213	0.390	10	30		ACEELO
C[NH2+][C@]1(C#N)CCC[C@@H](CO)C1	403194955	346634025	/nfs/dbraw/zinc/63/40/25/346634025.db2.gz	LMYDYYSIBKXPSI-RKDXNWHRSA-N	1	2	168.240	0.651	10	30		ACEELO
N#C[C@]1([NH3+])CCC[C@@H](CO)C1	403219750	346634043	/nfs/dbraw/zinc/63/40/43/346634043.db2.gz	KJIPRAHBHCHSSH-SFYZADRCSA-N	1	2	154.213	0.390	10	30		ACEELO
CNC(N[C@@H]1CC[C@@H]2C[C@@H]2C1)=[NH+]N	403502156	346636328	/nfs/dbraw/zinc/63/63/28/346636328.db2.gz	YSFVGLDECOERKR-BWZBUEFSSA-N	1	2	182.271	0.214	10	30		ACEELO
C=CC[N@@H+]1CC[C@@H]2OCCN[C@H]2C1	404037737	346639859	/nfs/dbraw/zinc/63/98/59/346639859.db2.gz	ZFCSTCZSGYCJBF-UWVGGRQHSA-N	1	2	182.267	0.235	10	30		ACEELO
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C=CC[N@H+]1CC[C@H]2OCCN[C@H]2C1	404037741	346640030	/nfs/dbraw/zinc/64/00/30/346640030.db2.gz	ZFCSTCZSGYCJBF-VHSXEESVSA-N	1	2	182.267	0.235	10	30		ACEELO
C=CC[N@@H+]1CC[C@H]2OCCN[C@@H]2C1	404037735	346640068	/nfs/dbraw/zinc/64/00/68/346640068.db2.gz	ZFCSTCZSGYCJBF-NXEZZACHSA-N	1	2	182.267	0.235	10	30		ACEELO
C=CC[N@H+]1CC[C@H]2OCCN[C@@H]2C1	404037735	346640069	/nfs/dbraw/zinc/64/00/69/346640069.db2.gz	ZFCSTCZSGYCJBF-NXEZZACHSA-N	1	2	182.267	0.235	10	30		ACEELO
C=CC[N@@H+]1CC[C@@H]2OCCN[C@@H]2C1	404037746	346640077	/nfs/dbraw/zinc/64/00/77/346640077.db2.gz	ZFCSTCZSGYCJBF-ZJUUUORDSA-N	1	2	182.267	0.235	10	30		ACEELO
C=CC[N@H+]1CC[C@@H]2OCCN[C@@H]2C1	404037746	346640079	/nfs/dbraw/zinc/64/00/79/346640079.db2.gz	ZFCSTCZSGYCJBF-ZJUUUORDSA-N	1	2	182.267	0.235	10	30		ACEELO
N#C[C@@H]([NH3+])CN1CCC(F)(F)CC1	405100740	346657655	/nfs/dbraw/zinc/65/76/55/346657655.db2.gz	UIOWGMJEBMWFAQ-SSDOTTSWSA-N	1	2	189.209	0.568	10	30		ACEELO
N#Cc1cccc2c1C[N@H+](CCO)C2	405115828	346658314	/nfs/dbraw/zinc/65/83/14/346658314.db2.gz	GNMFRIOEGQLATE-UHFFFAOYSA-N	1	2	188.230	0.866	10	30		ACEELO
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C[C@H](C#N)[N@@H+]1CC[C@@](C)(C(N)=O)C1	235390123	351815194	/nfs/dbraw/zinc/81/51/94/351815194.db2.gz	FBGGJPYADVTZOE-VXNVDRBHSA-N	1	2	181.239	0.096	10	30		ACEELO
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C[C@@H](C#N)[N@@H+]1CC[C@@](C)(C(N)=O)C1	235084302	351815903	/nfs/dbraw/zinc/81/59/03/351815903.db2.gz	FBGGJPYADVTZOE-IONNQARKSA-N	1	2	181.239	0.096	10	30		ACEELO
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N#C[C@@]1(CCO)CCC[NH2+]1	260780790	351885853	/nfs/dbraw/zinc/88/58/53/351885853.db2.gz	ZPAQEKZXINMYMA-ZETCQYMHSA-N	1	2	140.186	0.015	10	30		ACEELO
N#C[C@]1(CCCO)CCC[NH2+]1	260780893	351886292	/nfs/dbraw/zinc/88/62/92/351886292.db2.gz	ZQDTYLVTXBOHDP-MRVPVSSYSA-N	1	2	154.213	0.405	10	30		ACEELO
N#C[C@]1(CCO)CCC[NH2+]1	260780787	351886310	/nfs/dbraw/zinc/88/63/10/351886310.db2.gz	ZPAQEKZXINMYMA-SSDOTTSWSA-N	1	2	140.186	0.015	10	30		ACEELO
N#C[C@@]1(CCCO)CCC[NH2+]1	260780895	351886347	/nfs/dbraw/zinc/88/63/47/351886347.db2.gz	ZQDTYLVTXBOHDP-QMMMGPOBSA-N	1	2	154.213	0.405	10	30		ACEELO
CCO[C@@H](C)[C@H]([NH3+])C#N	260856616	351886666	/nfs/dbraw/zinc/88/66/66/351886666.db2.gz	ISJQQTBIESSYBN-NTSWFWBYSA-N	1	2	128.175	0.262	10	30		ACEELO
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CCO[C@H](C)[C@@H]([NH3+])C#N	260856619	351886915	/nfs/dbraw/zinc/88/69/15/351886915.db2.gz	ISJQQTBIESSYBN-RITPCOANSA-N	1	2	128.175	0.262	10	30		ACEELO
CCO[C@H](C)[C@H]([NH3+])C#N	260856617	351886956	/nfs/dbraw/zinc/88/69/56/351886956.db2.gz	ISJQQTBIESSYBN-PHDIDXHHSA-N	1	2	128.175	0.262	10	30		ACEELO
CN1CC[N@H+](CC2CC2)C[C@@H]1C#N	261005911	351887195	/nfs/dbraw/zinc/88/71/95/351887195.db2.gz	UUKXDTHIHUPDON-JTQLQIEISA-N	1	2	179.267	0.536	10	30		ACEELO
CN1CC[N@@H+](CC2CC2)C[C@@H]1C#N	261005911	351887200	/nfs/dbraw/zinc/88/72/00/351887200.db2.gz	UUKXDTHIHUPDON-JTQLQIEISA-N	1	2	179.267	0.536	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CC[C@@H](O)C1	261048356	351888118	/nfs/dbraw/zinc/88/81/18/351888118.db2.gz	FGMYYFWMYHNRHT-SSDOTTSWSA-N	1	2	154.213	0.355	10	30		ACEELO
CC(C)(C#N)[N@H+]1CC[C@@H](O)C1	261048356	351888120	/nfs/dbraw/zinc/88/81/20/351888120.db2.gz	FGMYYFWMYHNRHT-SSDOTTSWSA-N	1	2	154.213	0.355	10	30		ACEELO
CN1CC[N@@H+](CC2CC2)C[C@H]1C#N	261005912	351888237	/nfs/dbraw/zinc/88/82/37/351888237.db2.gz	UUKXDTHIHUPDON-SNVBAGLBSA-N	1	2	179.267	0.536	10	30		ACEELO
CC(C)(C#N)[N@@H+]1CC[C@H](O)C1	261048359	351888357	/nfs/dbraw/zinc/88/83/57/351888357.db2.gz	FGMYYFWMYHNRHT-ZETCQYMHSA-N	1	2	154.213	0.355	10	30		ACEELO
CC(C)(C#N)[N@H+]1CC[C@H](O)C1	261048359	351888358	/nfs/dbraw/zinc/88/83/58/351888358.db2.gz	FGMYYFWMYHNRHT-ZETCQYMHSA-N	1	2	154.213	0.355	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@@H+]([C@H](C)C#N)C1	299962860	351894053	/nfs/dbraw/zinc/89/40/53/351894053.db2.gz	PGKATPZTVGLVPA-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@H]1CCC[N@H+]([C@H](C)C#N)C1	299962860	351894057	/nfs/dbraw/zinc/89/40/57/351894057.db2.gz	PGKATPZTVGLVPA-BDAKNGLRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@@H]1CCC[N@@H+]([C@H](C)C#N)C1	299962862	351894433	/nfs/dbraw/zinc/89/44/33/351894433.db2.gz	PGKATPZTVGLVPA-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@@H]1CCC[N@H+]([C@H](C)C#N)C1	299962862	351894434	/nfs/dbraw/zinc/89/44/34/351894434.db2.gz	PGKATPZTVGLVPA-RKDXNWHRSA-N	1	2	195.266	0.356	10	30		ACEELO
C[C@H](C#N)[N@@H+]1CC[C@](C)(O)C1	300014353	351894944	/nfs/dbraw/zinc/89/49/44/351894944.db2.gz	COOCAVCOAWMETH-SFYZADRCSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@H](C#N)[N@H+]1CC[C@](C)(O)C1	300014353	351894947	/nfs/dbraw/zinc/89/49/47/351894947.db2.gz	COOCAVCOAWMETH-SFYZADRCSA-N	1	2	154.213	0.355	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CC[C@](C)(O)C1	300014354	351895146	/nfs/dbraw/zinc/89/51/46/351895146.db2.gz	COOCAVCOAWMETH-YUMQZZPRSA-N	1	2	154.213	0.355	10	30		ACEELO
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C[C@H](C#N)[N@@H+]1CC[C@](C)(C(N)=O)C1	300351865	351895579	/nfs/dbraw/zinc/89/55/79/351895579.db2.gz	FBGGJPYADVTZOE-APPZFPTMSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@H](C#N)[N@H+]1CC[C@](C)(C(N)=O)C1	300351865	351895582	/nfs/dbraw/zinc/89/55/82/351895582.db2.gz	FBGGJPYADVTZOE-APPZFPTMSA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C#N)[N@@H+]1CC[C@](C)(C(N)=O)C1	300351866	351895713	/nfs/dbraw/zinc/89/57/13/351895713.db2.gz	FBGGJPYADVTZOE-CBAPKCEASA-N	1	2	181.239	0.096	10	30		ACEELO
C[C@@H](C#N)[N@H+]1CC[C@](C)(C(N)=O)C1	300351866	351895715	/nfs/dbraw/zinc/89/57/15/351895715.db2.gz	FBGGJPYADVTZOE-CBAPKCEASA-N	1	2	181.239	0.096	10	30		ACEELO
CNC(=O)[C@]1(C)CC[N@@H+]([C@H](C)C#N)C1	300399048	351896589	/nfs/dbraw/zinc/89/65/89/351896589.db2.gz	YMCBDUBJJWUNAO-PSASIEDQSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@]1(C)CC[N@H+]([C@H](C)C#N)C1	300399048	351896592	/nfs/dbraw/zinc/89/65/92/351896592.db2.gz	YMCBDUBJJWUNAO-PSASIEDQSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@@]1(C)CC[N@@H+]([C@H](C)C#N)C1	300399049	351896650	/nfs/dbraw/zinc/89/66/50/351896650.db2.gz	YMCBDUBJJWUNAO-SCZZXKLOSA-N	1	2	195.266	0.356	10	30		ACEELO
CNC(=O)[C@@]1(C)CC[N@H+]([C@H](C)C#N)C1	300399049	351896651	/nfs/dbraw/zinc/89/66/51/351896651.db2.gz	YMCBDUBJJWUNAO-SCZZXKLOSA-N	1	2	195.266	0.356	10	30		ACEELO
CCCC[N@@H+]1CCN(C)[C@H](C#N)C1	306155993	351901277	/nfs/dbraw/zinc/90/12/77/351901277.db2.gz	KYJJEQDZLJNHKC-SNVBAGLBSA-N	1	2	181.283	0.926	10	30		ACEELO
CCCC[N@H+]1CCN(C)[C@H](C#N)C1	306155993	351901280	/nfs/dbraw/zinc/90/12/80/351901280.db2.gz	KYJJEQDZLJNHKC-SNVBAGLBSA-N	1	2	181.283	0.926	10	30		ACEELO
CCCC[N@@H+]1CCN(C)[C@@H](C#N)C1	306155992	351901335	/nfs/dbraw/zinc/90/13/35/351901335.db2.gz	KYJJEQDZLJNHKC-JTQLQIEISA-N	1	2	181.283	0.926	10	30		ACEELO
CCCC[N@H+]1CCN(C)[C@@H](C#N)C1	306155992	351901338	/nfs/dbraw/zinc/90/13/38/351901338.db2.gz	KYJJEQDZLJNHKC-JTQLQIEISA-N	1	2	181.283	0.926	10	30		ACEELO
C=CC[N@@H+]1CC(=O)N(C)[C@@H](C)C1	306156107	351901496	/nfs/dbraw/zinc/90/14/96/351901496.db2.gz	ITYDOJJJMYDNPO-QMMMGPOBSA-N	1	2	168.240	0.335	10	30		ACEELO
C=CC[N@H+]1CC(=O)N(C)[C@@H](C)C1	306156107	351901499	/nfs/dbraw/zinc/90/14/99/351901499.db2.gz	ITYDOJJJMYDNPO-QMMMGPOBSA-N	1	2	168.240	0.335	10	30		ACEELO
C=CC[N@@H+]1CC(=O)N(C)[C@H](C)C1	306156105	351901573	/nfs/dbraw/zinc/90/15/73/351901573.db2.gz	ITYDOJJJMYDNPO-MRVPVSSYSA-N	1	2	168.240	0.335	10	30		ACEELO
C=CC[N@H+]1CC(=O)N(C)[C@H](C)C1	306156105	351901574	/nfs/dbraw/zinc/90/15/74/351901574.db2.gz	ITYDOJJJMYDNPO-MRVPVSSYSA-N	1	2	168.240	0.335	10	30		ACEELO
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CC#CC[N@H+]1CC[C@H](C)[S@](=O)CC1	307676354	352030568	/nfs/dbraw/zinc/03/05/68/352030568.db2.gz	HDNOTHXESVJRPC-GXFFZTMASA-N	1	2	199.319	0.853	10	30		ACEELO
C[C@@H]1C[N@H+](CCCC#N)CC(=O)N1C	334975991	352087039	/nfs/dbraw/zinc/08/70/39/352087039.db2.gz	ZWRKBCQGGBPRLE-SECBINFHSA-N	1	2	195.266	0.453	10	30		ACEELO
C[C@@H]1C[N@@H+](CCCC#N)CC(=O)N1C	334975991	352087042	/nfs/dbraw/zinc/08/70/42/352087042.db2.gz	ZWRKBCQGGBPRLE-SECBINFHSA-N	1	2	195.266	0.453	10	30		ACEELO
C[C@H]1C[N@H+](CCCC#N)CC(=O)N1C	334975994	352087209	/nfs/dbraw/zinc/08/72/09/352087209.db2.gz	ZWRKBCQGGBPRLE-VIFPVBQESA-N	1	2	195.266	0.453	10	30		ACEELO
C=CCC[N@@H+]1CCN2C(=O)N=NC2C1	335057955	352088544	/nfs/dbraw/zinc/08/85/44/352088544.db2.gz	VRRHIVCIQADELH-UHFFFAOYSA-N	1	2	194.238	0.375	10	30		ACEELO
C=CCC[N@H+]1CCN2C(=O)N=NC2C1	335057955	352088546	/nfs/dbraw/zinc/08/85/46/352088546.db2.gz	VRRHIVCIQADELH-UHFFFAOYSA-N	1	2	194.238	0.375	10	30		ACEELO
C=CCC[N@@H+]1CCn2c(n[nH]c2=O)C1	335057955	352088549	/nfs/dbraw/zinc/08/85/49/352088549.db2.gz	VRRHIVCIQADELH-UHFFFAOYSA-N	1	2	194.238	0.375	10	30		ACEELO
C=CCC[N@H+]1CCn2c(n[nH]c2=O)C1	335057955	352088550	/nfs/dbraw/zinc/08/85/50/352088550.db2.gz	VRRHIVCIQADELH-UHFFFAOYSA-N	1	2	194.238	0.375	10	30		ACEELO
CC#CC[N@@H+]1CCN(C(C)=O)C[C@@H]1C	335338995	352095008	/nfs/dbraw/zinc/09/50/08/352095008.db2.gz	LZUDXHJXFWTITD-JTQLQIEISA-N	1	2	194.278	0.562	10	30		ACEELO
CC#CC[N@H+]1CCN(C(C)=O)C[C@@H]1C	335338995	352095010	/nfs/dbraw/zinc/09/50/10/352095010.db2.gz	LZUDXHJXFWTITD-JTQLQIEISA-N	1	2	194.278	0.562	10	30		ACEELO
CC#CC[N@@H+]1CCN(C(C)=O)C[C@H]1C	335338996	352095207	/nfs/dbraw/zinc/09/52/07/352095207.db2.gz	LZUDXHJXFWTITD-SNVBAGLBSA-N	1	2	194.278	0.562	10	30		ACEELO
CC#CC[N@H+]1CCN(C(C)=O)C[C@H]1C	335338996	352095210	/nfs/dbraw/zinc/09/52/10/352095210.db2.gz	LZUDXHJXFWTITD-SNVBAGLBSA-N	1	2	194.278	0.562	10	30		ACEELO
CC1(C(N)=O)C[NH+](CCC#N)C1	335387476	352096637	/nfs/dbraw/zinc/09/66/37/352096637.db2.gz	DKOBAWQYBYBTHR-UHFFFAOYSA-N	1	2	167.212	0.757	10	30		ACEELO
N#CC1(C[N@H+]2C[C@H](F)C[C@H]2CO)CC1	335516489	352101087	/nfs/dbraw/zinc/10/10/87/352101087.db2.gz	KEJLOLQXDFOLOI-BDAKNGLRSA-N	1	2	198.241	0.695	10	30		ACEELO
N#CC1(C[N@@H+]2C[C@H](F)C[C@H]2CO)CC1	335516489	352101091	/nfs/dbraw/zinc/10/10/91/352101091.db2.gz	KEJLOLQXDFOLOI-BDAKNGLRSA-N	1	2	198.241	0.695	10	30		ACEELO
N#CC1(C[N@H+]2C[C@H](F)C[C@@H]2CO)CC1	335516491	352101152	/nfs/dbraw/zinc/10/11/52/352101152.db2.gz	KEJLOLQXDFOLOI-RKDXNWHRSA-N	1	2	198.241	0.695	10	30		ACEELO
N#CC1(C[N@@H+]2C[C@H](F)C[C@@H]2CO)CC1	335516491	352101155	/nfs/dbraw/zinc/10/11/55/352101155.db2.gz	KEJLOLQXDFOLOI-RKDXNWHRSA-N	1	2	198.241	0.695	10	30		ACEELO
N#CC1(C[N@H+]2C[C@@H](F)C[C@@H]2CO)CC1	335516490	352101351	/nfs/dbraw/zinc/10/13/51/352101351.db2.gz	KEJLOLQXDFOLOI-DTWKUNHWSA-N	1	2	198.241	0.695	10	30		ACEELO
N#CC1(C[N@@H+]2C[C@@H](F)C[C@@H]2CO)CC1	335516490	352101354	/nfs/dbraw/zinc/10/13/54/352101354.db2.gz	KEJLOLQXDFOLOI-DTWKUNHWSA-N	1	2	198.241	0.695	10	30		ACEELO
C=CCN1CC[C@H](n2cc[nH+]c2)C1=O	335921428	352118969	/nfs/dbraw/zinc/11/89/69/352118969.db2.gz	BHSXSUHOGLDBST-VIFPVBQESA-N	1	2	191.234	0.843	10	30		ACEELO
C=CCN1CC[C@@H](n2cc[nH+]c2)C1=O	335921427	352118979	/nfs/dbraw/zinc/11/89/79/352118979.db2.gz	BHSXSUHOGLDBST-SECBINFHSA-N	1	2	191.234	0.843	10	30		ACEELO
C=C1CC[NH+](Cc2ncnn2C)CC1	336418306	352141219	/nfs/dbraw/zinc/14/12/19/352141219.db2.gz	BIGFYBSUWVUBIN-UHFFFAOYSA-N	1	2	192.266	0.967	10	30		ACEELO
C=C(C)C[N@@H+]1CCN(C2CC2)C(=O)C1	336578173	352149486	/nfs/dbraw/zinc/14/94/86/352149486.db2.gz	KCYQMDHOSAQBIR-UHFFFAOYSA-N	1	2	194.278	0.869	10	30		ACEELO
C=C(C)C[N@H+]1CCN(C2CC2)C(=O)C1	336578173	352149489	/nfs/dbraw/zinc/14/94/89/352149489.db2.gz	KCYQMDHOSAQBIR-UHFFFAOYSA-N	1	2	194.278	0.869	10	30		ACEELO
CC#CC[N@@H+]1CCN(C2CC2)C(=O)C1	336578168	352149594	/nfs/dbraw/zinc/14/95/94/352149594.db2.gz	JEINJKVOSPEWCM-UHFFFAOYSA-N	1	2	192.262	0.316	10	30		ACEELO
CC#CC[N@H+]1CCN(C2CC2)C(=O)C1	336578168	352149597	/nfs/dbraw/zinc/14/95/97/352149597.db2.gz	JEINJKVOSPEWCM-UHFFFAOYSA-N	1	2	192.262	0.316	10	30		ACEELO
C=C[C@@H](O)c1cccc(N)[nH+]1	575449575	352208565	/nfs/dbraw/zinc/20/85/65/352208565.db2.gz	BVFYARMDKGHZFL-SSDOTTSWSA-N	1	2	150.181	0.883	10	30		ACEELO
N[NH+]=C(N)c1[nH]nc2ccccc12	575449586	352208572	/nfs/dbraw/zinc/20/85/72/352208572.db2.gz	CGHFVNOOBHHTMN-UHFFFAOYSA-N	1	2	175.195	0.142	10	30		ACEELO
C=C[C@H](O)c1cccc(N)[nH+]1	575449580	352208590	/nfs/dbraw/zinc/20/85/90/352208590.db2.gz	BVFYARMDKGHZFL-ZETCQYMHSA-N	1	2	150.181	0.883	10	30		ACEELO
N#C[C@H]1CC[N@@H+](CCC=O)C1	575450892	352211959	/nfs/dbraw/zinc/21/19/59/352211959.db2.gz	FTSMTNWBSNMJCB-MRVPVSSYSA-N	1	2	152.197	0.421	10	30		ACEELO
N#C[C@H]1CC[N@H+](CCC=O)C1	575450892	352211960	/nfs/dbraw/zinc/21/19/60/352211960.db2.gz	FTSMTNWBSNMJCB-MRVPVSSYSA-N	1	2	152.197	0.421	10	30		ACEELO
N#C[C@@H]1CC[N@@H+](CCC=O)C1	575450893	352211977	/nfs/dbraw/zinc/21/19/77/352211977.db2.gz	FTSMTNWBSNMJCB-QMMMGPOBSA-N	1	2	152.197	0.421	10	30		ACEELO
N#C[C@@H]1CC[N@H+](CCC=O)C1	575450893	352211979	/nfs/dbraw/zinc/21/19/79/352211979.db2.gz	FTSMTNWBSNMJCB-QMMMGPOBSA-N	1	2	152.197	0.421	10	30		ACEELO
C#CC[NH2+]Cc1ccsn1	575451547	352214954	/nfs/dbraw/zinc/21/49/54/352214954.db2.gz	MFTOOAKTTQLMII-UHFFFAOYSA-N	1	2	152.222	0.866	10	30		ACEELO
N#CC[NH2+]CC1CSC1	575451804	352215628	/nfs/dbraw/zinc/21/56/28/352215628.db2.gz	SNXUXNWHDPWJIR-UHFFFAOYSA-N	1	2	142.227	0.463	10	30		ACEELO
N#C[C@@H]1CCC[C@@H]1[NH2+][C@H]1CNOC1	575452253	352218109	/nfs/dbraw/zinc/21/81/09/352218109.db2.gz	OLNCLSUAPWFCKM-CIUDSAMLSA-N	1	2	181.239	0.172	10	30		ACEELO
N#C[C@@H]1CCC[C@H]1[NH2+][C@H]1CNOC1	575452255	352218054	/nfs/dbraw/zinc/21/80/54/352218054.db2.gz	OLNCLSUAPWFCKM-XHNCKOQMSA-N	1	2	181.239	0.172	10	30		ACEELO
N#C[C@@H]1CCC[C@@H]1[NH2+][C@@H]1CNOC1	575452256	352218102	/nfs/dbraw/zinc/21/81/02/352218102.db2.gz	OLNCLSUAPWFCKM-YIZRAAEISA-N	1	2	181.239	0.172	10	30		ACEELO
N#C[C@@H]1CCC[C@H]1[NH2+][C@@H]1CNOC1	575452254	352218173	/nfs/dbraw/zinc/21/81/73/352218173.db2.gz	OLNCLSUAPWFCKM-DJLDLDEBSA-N	1	2	181.239	0.172	10	30		ACEELO
C=C1CC[N@@H+](CC2([NH3+])CC2)C1	575453406	352219731	/nfs/dbraw/zinc/21/97/31/352219731.db2.gz	BPWUUOBFANKYNB-UHFFFAOYSA-N	1	2	152.241	0.740	10	30		ACEELO
C#CC[NH2+]CC(C)(F)F	575456514	352230353	/nfs/dbraw/zinc/23/03/53/352230353.db2.gz	ARSOIOQZKXAHSK-UHFFFAOYSA-N	1	2	133.141	0.864	10	30		ACEELO
N#C[C@H]1CCC[N@H+](C[C@@H]2CO2)C1	575456561	352230392	/nfs/dbraw/zinc/23/03/92/352230392.db2.gz	WDMHNYYKYVGONY-RKDXNWHRSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@H]1CCC[N@@H+](C[C@@H]2CO2)C1	575456561	352230396	/nfs/dbraw/zinc/23/03/96/352230396.db2.gz	WDMHNYYKYVGONY-RKDXNWHRSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@@H]1CCC[N@H+](C[C@@H]2CO2)C1	575456560	352230612	/nfs/dbraw/zinc/23/06/12/352230612.db2.gz	WDMHNYYKYVGONY-DTWKUNHWSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@@H]1CCC[N@@H+](C[C@@H]2CO2)C1	575456560	352230615	/nfs/dbraw/zinc/23/06/15/352230615.db2.gz	WDMHNYYKYVGONY-DTWKUNHWSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@@H]([NH3+])CN1CCC[C@@H](F)C1	575456815	352231873	/nfs/dbraw/zinc/23/18/73/352231873.db2.gz	QCGJOIIGHDBZHY-HTQZYQBOSA-N	1	2	171.219	0.271	10	30		ACEELO
N#C[C@@H]([NH3+])CN1CCC[C@H](F)C1	575456819	352231831	/nfs/dbraw/zinc/23/18/31/352231831.db2.gz	QCGJOIIGHDBZHY-JGVFFNPUSA-N	1	2	171.219	0.271	10	30		ACEELO
N#C[C@H]([NH3+])CN1CCC[C@H](F)C1	575456821	352231858	/nfs/dbraw/zinc/23/18/58/352231858.db2.gz	QCGJOIIGHDBZHY-YUMQZZPRSA-N	1	2	171.219	0.271	10	30		ACEELO
N#C[C@H]([NH3+])CN1CCC[C@@H](F)C1	575456820	352231864	/nfs/dbraw/zinc/23/18/64/352231864.db2.gz	QCGJOIIGHDBZHY-SFYZADRCSA-N	1	2	171.219	0.271	10	30		ACEELO
C=C(Cl)C[C@@H]([NH3+])c1ncn[nH]1	575458166	352235455	/nfs/dbraw/zinc/23/54/55/352235455.db2.gz	VUBXYPFVIVJEKC-RXMQYKEDSA-N	1	2	172.619	0.947	10	30		ACEELO
C=C(Cl)C[C@H]([NH3+])c1ncn[nH]1	575458167	352235639	/nfs/dbraw/zinc/23/56/39/352235639.db2.gz	VUBXYPFVIVJEKC-YFKPBYRVSA-N	1	2	172.619	0.947	10	30		ACEELO
C[C@@H](SC1COC1)[C@@H]([NH3+])C#N	575458675	352237522	/nfs/dbraw/zinc/23/75/22/352237522.db2.gz	HBXRIZYZSVNBEE-VDTYLAMSSA-N	1	2	172.253	0.358	10	30		ACEELO
C[C@@H](SC1COC1)[C@H]([NH3+])C#N	575458674	352237542	/nfs/dbraw/zinc/23/75/42/352237542.db2.gz	HBXRIZYZSVNBEE-IYSWYEEDSA-N	1	2	172.253	0.358	10	30		ACEELO
C[C@H](SC1COC1)[C@@H]([NH3+])C#N	575458672	352237652	/nfs/dbraw/zinc/23/76/52/352237652.db2.gz	HBXRIZYZSVNBEE-FSPLSTOPSA-N	1	2	172.253	0.358	10	30		ACEELO
C[C@H](SC1COC1)[C@H]([NH3+])C#N	575458669	352237895	/nfs/dbraw/zinc/23/78/95/352237895.db2.gz	HBXRIZYZSVNBEE-CAHLUQPWSA-N	1	2	172.253	0.358	10	30		ACEELO
O=C[C@@H](O)c1cn2c([nH+]1)CCCC2	575460594	352243796	/nfs/dbraw/zinc/24/37/96/352243796.db2.gz	HXBVCXSXJZACPK-MRVPVSSYSA-N	1	2	180.207	0.452	10	30		ACEELO
O=C[C@H](O)c1cn2c([nH+]1)CCCC2	575460595	352244035	/nfs/dbraw/zinc/24/40/35/352244035.db2.gz	HXBVCXSXJZACPK-QMMMGPOBSA-N	1	2	180.207	0.452	10	30		ACEELO
CC(C)(C)OC(=O)NC1(C#N)C[NH2+]C1	575462107	352250150	/nfs/dbraw/zinc/25/01/50/352250150.db2.gz	PIODZVTYMNCVMP-UHFFFAOYSA-N	1	2	197.238	0.377	10	30		ACEELO
COCC#CCc1ccc[nH+]c1N	575463962	352256744	/nfs/dbraw/zinc/25/67/44/352256744.db2.gz	RFYCYUWJMQEJAN-UHFFFAOYSA-N	1	2	176.219	0.856	10	30		ACEELO
Cc1ccn([C@@H](C)[C@H]([NH3+])C#N)n1	575467030	352269512	/nfs/dbraw/zinc/26/95/12/352269512.db2.gz	LYEOQKJXDRMHKA-JGVFFNPUSA-N	1	2	164.212	0.603	10	30		ACEELO
Cc1ccn([C@H](C)[C@@H]([NH3+])C#N)n1	575467032	352269598	/nfs/dbraw/zinc/26/95/98/352269598.db2.gz	LYEOQKJXDRMHKA-SFYZADRCSA-N	1	2	164.212	0.603	10	30		ACEELO
Cc1ccn([C@@H](C)[C@@H]([NH3+])C#N)n1	575467033	352269697	/nfs/dbraw/zinc/26/96/97/352269697.db2.gz	LYEOQKJXDRMHKA-YUMQZZPRSA-N	1	2	164.212	0.603	10	30		ACEELO
Cc1ccn([C@H](C)[C@H]([NH3+])C#N)n1	575467029	352269919	/nfs/dbraw/zinc/26/99/19/352269919.db2.gz	LYEOQKJXDRMHKA-HTQZYQBOSA-N	1	2	164.212	0.603	10	30		ACEELO
O=CC1([NH+]2CC(O)C2)CCCCC1	575469858	352281021	/nfs/dbraw/zinc/28/10/21/352281021.db2.gz	YDSPZUDVTPPMFT-UHFFFAOYSA-N	1	2	183.251	0.565	10	30		ACEELO
C=C(Cl)C[NH2+][C@H]1CNOC1	575470019	352281526	/nfs/dbraw/zinc/28/15/26/352281526.db2.gz	RSPGRAJXGLOENM-LURJTMIESA-N	1	2	162.620	0.232	10	30		ACEELO
C=C(Cl)C[NH2+][C@@H]1CNOC1	575470021	352281588	/nfs/dbraw/zinc/28/15/88/352281588.db2.gz	RSPGRAJXGLOENM-ZCFIWIBFSA-N	1	2	162.620	0.232	10	30		ACEELO
C[C@@H]([C@H]([NH3+])C#N)n1cc(Cl)cn1	575471151	352285901	/nfs/dbraw/zinc/28/59/01/352285901.db2.gz	PAVHJBIYRJBQPF-CAHLUQPWSA-N	1	2	184.630	0.948	10	30		ACEELO
C[C@H]([C@H]([NH3+])C#N)n1cc(Cl)cn1	575471153	352285947	/nfs/dbraw/zinc/28/59/47/352285947.db2.gz	PAVHJBIYRJBQPF-IYSWYEEDSA-N	1	2	184.630	0.948	10	30		ACEELO
C[C@H]([C@@H]([NH3+])C#N)n1cc(Cl)cn1	575471154	352286140	/nfs/dbraw/zinc/28/61/40/352286140.db2.gz	PAVHJBIYRJBQPF-VDTYLAMSSA-N	1	2	184.630	0.948	10	30		ACEELO
C[C@@H]([C@@H]([NH3+])C#N)n1cc(Cl)cn1	575471152	352286334	/nfs/dbraw/zinc/28/63/34/352286334.db2.gz	PAVHJBIYRJBQPF-FSPLSTOPSA-N	1	2	184.630	0.948	10	30		ACEELO
N#CC1(C[NH2+]C2COC2)CC1	575471639	352287308	/nfs/dbraw/zinc/28/73/08/352287308.db2.gz	QQFZRBFYJLBZIF-UHFFFAOYSA-N	1	2	152.197	0.279	10	30		ACEELO
C[C@H]1CC(=O)NCC[N@@H+]1CCC#N	575475291	352291769	/nfs/dbraw/zinc/29/17/69/352291769.db2.gz	ZRLLTEVTGJJNRZ-QMMMGPOBSA-N	1	2	181.239	0.110	10	30		ACEELO
C[C@H]1CC(=O)NCC[N@H+]1CCC#N	575475291	352291773	/nfs/dbraw/zinc/29/17/73/352291773.db2.gz	ZRLLTEVTGJJNRZ-QMMMGPOBSA-N	1	2	181.239	0.110	10	30		ACEELO
C[C@@H]1CC(=O)NCC[N@@H+]1CCC#N	575475290	352291800	/nfs/dbraw/zinc/29/18/00/352291800.db2.gz	ZRLLTEVTGJJNRZ-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
C[C@@H]1CC(=O)NCC[N@H+]1CCC#N	575475290	352291803	/nfs/dbraw/zinc/29/18/03/352291803.db2.gz	ZRLLTEVTGJJNRZ-MRVPVSSYSA-N	1	2	181.239	0.110	10	30		ACEELO
CC(C)(C=O)[N@@H+]1CC[C@H](C#N)C1	575478289	352294613	/nfs/dbraw/zinc/29/46/13/352294613.db2.gz	AEJHPEXTHMUQPD-MRVPVSSYSA-N	1	2	166.224	0.809	10	30		ACEELO
CC(C)(C=O)[N@H+]1CC[C@H](C#N)C1	575478289	352294614	/nfs/dbraw/zinc/29/46/14/352294614.db2.gz	AEJHPEXTHMUQPD-MRVPVSSYSA-N	1	2	166.224	0.809	10	30		ACEELO
CC(C)(C=O)[N@@H+]1CC[C@@H](C#N)C1	575478290	352294751	/nfs/dbraw/zinc/29/47/51/352294751.db2.gz	AEJHPEXTHMUQPD-QMMMGPOBSA-N	1	2	166.224	0.809	10	30		ACEELO
CC(C)(C=O)[N@H+]1CC[C@@H](C#N)C1	575478290	352294754	/nfs/dbraw/zinc/29/47/54/352294754.db2.gz	AEJHPEXTHMUQPD-QMMMGPOBSA-N	1	2	166.224	0.809	10	30		ACEELO
CNC(NC[C@]12CCC[C@H]1C2)=[NH+]N	575478932	352298157	/nfs/dbraw/zinc/29/81/57/352298157.db2.gz	DIFLJGSMFIUTLF-IONNQARKSA-N	1	2	182.271	0.215	10	30		ACEELO
N#C[C@H]1CC[N@@H+]([C@H]2CCCC2=O)C1	575480475	352305393	/nfs/dbraw/zinc/30/53/93/352305393.db2.gz	XLQXTPAGXCCFHG-BDAKNGLRSA-N	1	2	178.235	0.953	10	30		ACEELO
N#C[C@H]1CC[N@H+]([C@H]2CCCC2=O)C1	575480475	352305395	/nfs/dbraw/zinc/30/53/95/352305395.db2.gz	XLQXTPAGXCCFHG-BDAKNGLRSA-N	1	2	178.235	0.953	10	30		ACEELO
N#C[C@@H]1CC[N@@H+]([C@H]2CCCC2=O)C1	575480477	352305437	/nfs/dbraw/zinc/30/54/37/352305437.db2.gz	XLQXTPAGXCCFHG-IUCAKERBSA-N	1	2	178.235	0.953	10	30		ACEELO
N#C[C@@H]1CC[N@H+]([C@H]2CCCC2=O)C1	575480477	352305439	/nfs/dbraw/zinc/30/54/39/352305439.db2.gz	XLQXTPAGXCCFHG-IUCAKERBSA-N	1	2	178.235	0.953	10	30		ACEELO
N#C[C@@H]1CC[N@H+]([C@@H]2CCCC2=O)C1	575480476	352305526	/nfs/dbraw/zinc/30/55/26/352305526.db2.gz	XLQXTPAGXCCFHG-DTWKUNHWSA-N	1	2	178.235	0.953	10	30		ACEELO
N#C[C@H]1CC[N@@H+]([C@@H]2CCCC2=O)C1	575480478	352305662	/nfs/dbraw/zinc/30/56/62/352305662.db2.gz	XLQXTPAGXCCFHG-RKDXNWHRSA-N	1	2	178.235	0.953	10	30		ACEELO
N#C[C@H]1CC[N@H+]([C@@H]2CCCC2=O)C1	575480478	352305665	/nfs/dbraw/zinc/30/56/65/352305665.db2.gz	XLQXTPAGXCCFHG-RKDXNWHRSA-N	1	2	178.235	0.953	10	30		ACEELO
CC(C)[C@H]1COC[C@]1([NH3+])C#N	575480616	352305960	/nfs/dbraw/zinc/30/59/60/352305960.db2.gz	KBNOHBXSFJVLCY-HTQZYQBOSA-N	1	2	154.213	0.510	10	30		ACEELO
CC(C)[C@@H]1COC[C@]1([NH3+])C#N	575480617	352306070	/nfs/dbraw/zinc/30/60/70/352306070.db2.gz	KBNOHBXSFJVLCY-JGVFFNPUSA-N	1	2	154.213	0.510	10	30		ACEELO
CC(C)[C@H]1COC[C@@]1([NH3+])C#N	575480618	352306113	/nfs/dbraw/zinc/30/61/13/352306113.db2.gz	KBNOHBXSFJVLCY-SFYZADRCSA-N	1	2	154.213	0.510	10	30		ACEELO
CC(C)[C@@H]1COC[C@@]1([NH3+])C#N	575480619	352306432	/nfs/dbraw/zinc/30/64/32/352306432.db2.gz	KBNOHBXSFJVLCY-YUMQZZPRSA-N	1	2	154.213	0.510	10	30		ACEELO
C[C@H](C=O)[NH+]1CCC(C#N)CC1	575480767	352306844	/nfs/dbraw/zinc/30/68/44/352306844.db2.gz	ZSCPLXSHZXNZOA-MRVPVSSYSA-N	1	2	166.224	0.809	10	30		ACEELO
C[C@@H](C=O)[NH+]1CCC(C#N)CC1	575480768	352307042	/nfs/dbraw/zinc/30/70/42/352307042.db2.gz	ZSCPLXSHZXNZOA-QMMMGPOBSA-N	1	2	166.224	0.809	10	30		ACEELO
CNC(N[C@]12CCCC[C@H]1C2)=[NH+]N	575480989	352308234	/nfs/dbraw/zinc/30/82/34/352308234.db2.gz	PCRKQEMIXQOJQN-CBAPKCEASA-N	1	2	182.271	0.358	10	30		ACEELO
CCC[C@@H]1COC[C@@]1([NH3+])C#N	575481127	352308858	/nfs/dbraw/zinc/30/88/58/352308858.db2.gz	MWEAPFOJIGNOCT-SFYZADRCSA-N	1	2	154.213	0.654	10	30		ACEELO
CCC[C@H]1COC[C@@]1([NH3+])C#N	575481128	352309079	/nfs/dbraw/zinc/30/90/79/352309079.db2.gz	MWEAPFOJIGNOCT-YUMQZZPRSA-N	1	2	154.213	0.654	10	30		ACEELO
CCC[C@H]1COC[C@]1([NH3+])C#N	575481126	352309092	/nfs/dbraw/zinc/30/90/92/352309092.db2.gz	MWEAPFOJIGNOCT-JGVFFNPUSA-N	1	2	154.213	0.654	10	30		ACEELO
CCC[C@@H]1COC[C@]1([NH3+])C#N	575481125	352309154	/nfs/dbraw/zinc/30/91/54/352309154.db2.gz	MWEAPFOJIGNOCT-HTQZYQBOSA-N	1	2	154.213	0.654	10	30		ACEELO
N#CC[NH2+]C[C@@H]1CC12CC2	575481278	352310324	/nfs/dbraw/zinc/31/03/24/352310324.db2.gz	FGWZKCYYORPFNC-ZETCQYMHSA-N	1	2	136.198	0.900	10	30		ACEELO
N#CC[NH2+]C[C@H]1CC12CC2	575481277	352310379	/nfs/dbraw/zinc/31/03/79/352310379.db2.gz	FGWZKCYYORPFNC-SSDOTTSWSA-N	1	2	136.198	0.900	10	30		ACEELO
C#CC[C@H](O)c1cccc(N)[nH+]1	575481576	352311528	/nfs/dbraw/zinc/31/15/28/352311528.db2.gz	AJOSUVSNINTGAY-QMMMGPOBSA-N	1	2	162.192	0.721	10	30		ACEELO
C#CC[C@@H](O)c1cccc(N)[nH+]1	575481575	352311816	/nfs/dbraw/zinc/31/18/16/352311816.db2.gz	AJOSUVSNINTGAY-MRVPVSSYSA-N	1	2	162.192	0.721	10	30		ACEELO
CC[C@@H]1COC[C@@]1([NH3+])C#N	575481717	352312368	/nfs/dbraw/zinc/31/23/68/352312368.db2.gz	PRNFUXGWHCFXAM-RQJHMYQMSA-N	1	2	140.186	0.264	10	30		ACEELO
CC[C@H]1COC[C@@]1([NH3+])C#N	575481713	352312185	/nfs/dbraw/zinc/31/21/85/352312185.db2.gz	PRNFUXGWHCFXAM-BQBZGAKWSA-N	1	2	140.186	0.264	10	30		ACEELO
CC[C@H]1COC[C@]1([NH3+])C#N	575481715	352312330	/nfs/dbraw/zinc/31/23/30/352312330.db2.gz	PRNFUXGWHCFXAM-NKWVEPMBSA-N	1	2	140.186	0.264	10	30		ACEELO
CC[C@@H]1COC[C@]1([NH3+])C#N	575481716	352312508	/nfs/dbraw/zinc/31/25/08/352312508.db2.gz	PRNFUXGWHCFXAM-RNFRBKRXSA-N	1	2	140.186	0.264	10	30		ACEELO
CCNC(N[C@]12CCC[C@H]1C2)=[NH+]N	575482449	352315898	/nfs/dbraw/zinc/31/58/98/352315898.db2.gz	WSQWUWLIBAUDKJ-CBAPKCEASA-N	1	2	182.271	0.358	10	30		ACEELO
C#C[C@H](O)c1cccc(N)[nH+]1	575483045	352319220	/nfs/dbraw/zinc/31/92/20/352319220.db2.gz	LZSXEUWGUZQGOL-ZETCQYMHSA-N	1	2	148.165	0.330	10	30		ACEELO
C#C[C@@H](O)c1cccc(N)[nH+]1	575483043	352319379	/nfs/dbraw/zinc/31/93/79/352319379.db2.gz	LZSXEUWGUZQGOL-SSDOTTSWSA-N	1	2	148.165	0.330	10	30		ACEELO
C[C@@H](C#N)[NH2+]CC1CSC1	575486524	352337315	/nfs/dbraw/zinc/33/73/15/352337315.db2.gz	IABFTGLMDWWVQH-LURJTMIESA-N	1	2	156.254	0.851	10	30		ACEELO
C[C@H](C#N)[NH2+]CC1CSC1	575486525	352337519	/nfs/dbraw/zinc/33/75/19/352337519.db2.gz	IABFTGLMDWWVQH-ZCFIWIBFSA-N	1	2	156.254	0.851	10	30		ACEELO
CNC(N[C@@H]1CCC[C@@H]2C[C@@H]21)=[NH+]N	575488749	352349856	/nfs/dbraw/zinc/34/98/56/352349856.db2.gz	QNOOBDXWLSHFSP-GJMOJQLCSA-N	1	2	182.271	0.214	10	30		ACEELO
CNC(NC(C)(C)C(C)C)=[NH+]N	575490262	352356899	/nfs/dbraw/zinc/35/68/99/352356899.db2.gz	IXZNKJCWXICROM-UHFFFAOYSA-N	1	2	172.276	0.460	10	30		ACEELO
CNC(NCC1CC(C)C1)=[NH+]N	575493444	352372932	/nfs/dbraw/zinc/37/29/32/352372932.db2.gz	NOGBABQTOSWLKZ-UHFFFAOYSA-N	1	2	170.260	0.071	10	30		ACEELO
C#C[C@@H]([NH3+])C(F)(F)CC	575497895	352392357	/nfs/dbraw/zinc/39/23/57/352392357.db2.gz	OCFXXGMCGBRKQJ-RXMQYKEDSA-N	1	2	133.141	0.992	10	30		ACEELO
C#C[C@H]([NH3+])C(F)(F)CC	575497896	352392375	/nfs/dbraw/zinc/39/23/75/352392375.db2.gz	OCFXXGMCGBRKQJ-YFKPBYRVSA-N	1	2	133.141	0.992	10	30		ACEELO
CC(C)[C@H]1C[C@@]([NH3+])(C#N)CO1	575499985	352404303	/nfs/dbraw/zinc/40/43/03/352404303.db2.gz	CMJKLYUAYNZXHY-HTQZYQBOSA-N	1	2	154.213	0.652	10	30		ACEELO
CC(C)[C@@H]1C[C@]([NH3+])(C#N)CO1	575499994	352404340	/nfs/dbraw/zinc/40/43/40/352404340.db2.gz	CMJKLYUAYNZXHY-YUMQZZPRSA-N	1	2	154.213	0.652	10	30		ACEELO
CC(C)[C@H]1C[C@]([NH3+])(C#N)CO1	575499993	352404378	/nfs/dbraw/zinc/40/43/78/352404378.db2.gz	CMJKLYUAYNZXHY-SFYZADRCSA-N	1	2	154.213	0.652	10	30		ACEELO
CC(C)[C@@H]1C[C@@]([NH3+])(C#N)CO1	575499991	352404733	/nfs/dbraw/zinc/40/47/33/352404733.db2.gz	CMJKLYUAYNZXHY-JGVFFNPUSA-N	1	2	154.213	0.652	10	30		ACEELO
N#C[C@]1([NH3+])CO[C@@H](C2CC2)C1	575500576	352407415	/nfs/dbraw/zinc/40/74/15/352407415.db2.gz	GNIWTSUSHRPUME-SFYZADRCSA-N	1	2	152.197	0.406	10	30		ACEELO
N#C[C@@]1([NH3+])CO[C@H](C2CC2)C1	575500570	352407456	/nfs/dbraw/zinc/40/74/56/352407456.db2.gz	GNIWTSUSHRPUME-JGVFFNPUSA-N	1	2	152.197	0.406	10	30		ACEELO
N#C[C@@]1([NH3+])CO[C@@H](C2CC2)C1	575500569	352407504	/nfs/dbraw/zinc/40/75/04/352407504.db2.gz	GNIWTSUSHRPUME-HTQZYQBOSA-N	1	2	152.197	0.406	10	30		ACEELO
N#C[C@]1([NH3+])CO[C@H](C2CC2)C1	575500579	352407638	/nfs/dbraw/zinc/40/76/38/352407638.db2.gz	GNIWTSUSHRPUME-YUMQZZPRSA-N	1	2	152.197	0.406	10	30		ACEELO
N#C[C@H](N)C[N@@H+]1CC[C@@H]2C[C@@H]2C1	575500883	352408999	/nfs/dbraw/zinc/40/89/99/352408999.db2.gz	VWRNJKYBXUJXEV-HLTSFMKQSA-N	1	2	165.240	0.179	10	30		ACEELO
N#C[C@H](N)C[N@H+]1CC[C@@H]2C[C@@H]2C1	575500883	352409003	/nfs/dbraw/zinc/40/90/03/352409003.db2.gz	VWRNJKYBXUJXEV-HLTSFMKQSA-N	1	2	165.240	0.179	10	30		ACEELO
N#C[C@H](N)C[N@@H+]1CC[C@H]2C[C@H]2C1	575500880	352409018	/nfs/dbraw/zinc/40/90/18/352409018.db2.gz	VWRNJKYBXUJXEV-CIUDSAMLSA-N	1	2	165.240	0.179	10	30		ACEELO
N#C[C@H](N)C[N@H+]1CC[C@H]2C[C@H]2C1	575500880	352409022	/nfs/dbraw/zinc/40/90/22/352409022.db2.gz	VWRNJKYBXUJXEV-CIUDSAMLSA-N	1	2	165.240	0.179	10	30		ACEELO
C[C@@H](OC1CCC1)[C@H]([NH3+])C#N	575506581	352435713	/nfs/dbraw/zinc/43/57/13/352435713.db2.gz	AMNVUMDWTGKQSY-HTRCEHHLSA-N	1	2	154.213	0.795	10	30		ACEELO
C[C@H](OC1CCC1)[C@H]([NH3+])C#N	575506582	352435885	/nfs/dbraw/zinc/43/58/85/352435885.db2.gz	AMNVUMDWTGKQSY-POYBYMJQSA-N	1	2	154.213	0.795	10	30		ACEELO
C[C@H](OC1CCC1)[C@@H]([NH3+])C#N	575506584	352435960	/nfs/dbraw/zinc/43/59/60/352435960.db2.gz	AMNVUMDWTGKQSY-XPUUQOCRSA-N	1	2	154.213	0.795	10	30		ACEELO
C[C@@H](OC1CCC1)[C@@H]([NH3+])C#N	575506583	352436109	/nfs/dbraw/zinc/43/61/09/352436109.db2.gz	AMNVUMDWTGKQSY-SVRRBLITSA-N	1	2	154.213	0.795	10	30		ACEELO
Cc1nc(C)n([C@@H](C)[C@@H]([NH3+])C#N)n1	575506671	352436437	/nfs/dbraw/zinc/43/64/37/352436437.db2.gz	AZZDLNHZSADVNW-XNCJUZBTSA-N	1	2	179.227	0.307	10	30		ACEELO
Cc1nc(C)n([C@@H](C)[C@H]([NH3+])C#N)n1	575506675	352436583	/nfs/dbraw/zinc/43/65/83/352436583.db2.gz	AZZDLNHZSADVNW-YLWLKBPMSA-N	1	2	179.227	0.307	10	30		ACEELO
Cc1nc(C)n([C@H](C)[C@H]([NH3+])C#N)n1	575506665	352436651	/nfs/dbraw/zinc/43/66/51/352436651.db2.gz	AZZDLNHZSADVNW-SVGQVSJJSA-N	1	2	179.227	0.307	10	30		ACEELO
Cc1nc(C)n([C@H](C)[C@@H]([NH3+])C#N)n1	575506673	352436863	/nfs/dbraw/zinc/43/68/63/352436863.db2.gz	AZZDLNHZSADVNW-XRGYYRRGSA-N	1	2	179.227	0.307	10	30		ACEELO
Cc1cnn([C@@H](C)[C@@H]([NH3+])C#N)c1	575506818	352437380	/nfs/dbraw/zinc/43/73/80/352437380.db2.gz	BRCDVGIJZOXWHO-YUMQZZPRSA-N	1	2	164.212	0.603	10	30		ACEELO
C[C@@H](C=O)[N@@H+]1CCOCC1(C)C	575506814	352437486	/nfs/dbraw/zinc/43/74/86/352437486.db2.gz	BPTOCAARLIRQGL-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H](C=O)[N@H+]1CCOCC1(C)C	575506814	352437490	/nfs/dbraw/zinc/43/74/90/352437490.db2.gz	BPTOCAARLIRQGL-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
Cc1cnn([C@@H](C)[C@H]([NH3+])C#N)c1	575506816	352437530	/nfs/dbraw/zinc/43/75/30/352437530.db2.gz	BRCDVGIJZOXWHO-JGVFFNPUSA-N	1	2	164.212	0.603	10	30		ACEELO
Cc1cnn([C@H](C)[C@@H]([NH3+])C#N)c1	575506817	352437731	/nfs/dbraw/zinc/43/77/31/352437731.db2.gz	BRCDVGIJZOXWHO-SFYZADRCSA-N	1	2	164.212	0.603	10	30		ACEELO
Cc1cnn([C@H](C)[C@H]([NH3+])C#N)c1	575506815	352437736	/nfs/dbraw/zinc/43/77/36/352437736.db2.gz	BRCDVGIJZOXWHO-HTQZYQBOSA-N	1	2	164.212	0.603	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCOCC1(C)C	575506813	352437762	/nfs/dbraw/zinc/43/77/62/352437762.db2.gz	BPTOCAARLIRQGL-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@H](C=O)[N@H+]1CCOCC1(C)C	575506813	352437765	/nfs/dbraw/zinc/43/77/65/352437765.db2.gz	BPTOCAARLIRQGL-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H](C=O)[N@@H+]1C[C@@H](C)OC[C@@H]1C	575506874	352438197	/nfs/dbraw/zinc/43/81/97/352438197.db2.gz	CKFXCWHMNKYFMN-XHNCKOQMSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H](C=O)[N@H+]1C[C@@H](C)OC[C@@H]1C	575506874	352438199	/nfs/dbraw/zinc/43/81/99/352438199.db2.gz	CKFXCWHMNKYFMN-XHNCKOQMSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1C[N@@H+]([C@H](C)C=O)[C@H](C)CO1	575506873	352438371	/nfs/dbraw/zinc/43/83/71/352438371.db2.gz	CKFXCWHMNKYFMN-IWSPIJDZSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1C[N@H+]([C@H](C)C=O)[C@H](C)CO1	575506873	352438375	/nfs/dbraw/zinc/43/83/75/352438375.db2.gz	CKFXCWHMNKYFMN-IWSPIJDZSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H](C=O)[N@H+]1C[C@@H](C)OC[C@H]1C	575506862	352438385	/nfs/dbraw/zinc/43/83/85/352438385.db2.gz	CKFXCWHMNKYFMN-DJLDLDEBSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@H]1CO[C@H](C)C[N@H+]1[C@H](C)C=O	575506872	352438575	/nfs/dbraw/zinc/43/85/75/352438575.db2.gz	CKFXCWHMNKYFMN-HRDYMLBCSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@H]1CO[C@H](C)C[N@@H+]1[C@H](C)C=O	575506872	352438579	/nfs/dbraw/zinc/43/85/79/352438579.db2.gz	CKFXCWHMNKYFMN-HRDYMLBCSA-N	1	2	171.240	0.683	10	30		ACEELO
C=C1CCN(c2cc(N)nc[nH+]2)C1	575507025	352439502	/nfs/dbraw/zinc/43/95/02/352439502.db2.gz	CYIUYYICCKCGQI-UHFFFAOYSA-N	1	2	176.223	0.825	10	30		ACEELO
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Cc1cc(C)n([C@H](C)[C@@H]([NH3+])C#N)n1	575509749	352455468	/nfs/dbraw/zinc/45/54/68/352455468.db2.gz	OXENCARQEKPLPO-BDAKNGLRSA-N	1	2	178.239	0.912	10	30		ACEELO
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C[C@H]([C@@H]([NH3+])C#N)n1ccnc1C#N	575509765	352455778	/nfs/dbraw/zinc/45/57/78/352455778.db2.gz	PGZHSFNOKKLTTR-RQJHMYQMSA-N	1	2	175.195	0.167	10	30		ACEELO
Cc1cc(C)n([C@H](C)[C@H]([NH3+])C#N)n1	575509752	352455801	/nfs/dbraw/zinc/45/58/01/352455801.db2.gz	OXENCARQEKPLPO-RKDXNWHRSA-N	1	2	178.239	0.912	10	30		ACEELO
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C[C@@H]1C[N@@H+]([C@H](C)C=O)CCN1C	575509890	352456654	/nfs/dbraw/zinc/45/66/54/352456654.db2.gz	QMBWFRZVWUMPSQ-RKDXNWHRSA-N	1	2	170.256	0.210	10	30		ACEELO
C[C@H]1C[N@H+]([C@H](C)C=O)CCN1C	575509888	352456755	/nfs/dbraw/zinc/45/67/55/352456755.db2.gz	QMBWFRZVWUMPSQ-DTWKUNHWSA-N	1	2	170.256	0.210	10	30		ACEELO
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C[C@H]([C@H]([NH3+])C#N)n1cccn1	575509939	352457326	/nfs/dbraw/zinc/45/73/26/352457326.db2.gz	REWYHDIIVPXNNF-RNFRBKRXSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@@H]([C@@H]([NH3+])C#N)n1cccn1	575509937	352457075	/nfs/dbraw/zinc/45/70/75/352457075.db2.gz	REWYHDIIVPXNNF-BQBZGAKWSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@@H]([C@@H](N)C#N)[N@H+](C)C1CC1	575509932	352457078	/nfs/dbraw/zinc/45/70/78/352457078.db2.gz	REALOLIWQSADKI-XPUUQOCRSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@@H]([C@@H](N)C#N)[N@@H+](C)C1CC1	575509932	352457080	/nfs/dbraw/zinc/45/70/80/352457080.db2.gz	REALOLIWQSADKI-XPUUQOCRSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@H]([C@@H](N)C#N)[N@H+](C)C1CC1	575509931	352457090	/nfs/dbraw/zinc/45/70/90/352457090.db2.gz	REALOLIWQSADKI-SVRRBLITSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@H]([C@@H](N)C#N)[N@@H+](C)C1CC1	575509931	352457091	/nfs/dbraw/zinc/45/70/91/352457091.db2.gz	REALOLIWQSADKI-SVRRBLITSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@H+](C)C1CC1	575509929	352457151	/nfs/dbraw/zinc/45/71/51/352457151.db2.gz	REALOLIWQSADKI-HTRCEHHLSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@@H+](C)C1CC1	575509929	352457153	/nfs/dbraw/zinc/45/71/53/352457153.db2.gz	REALOLIWQSADKI-HTRCEHHLSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@H]([C@@H]([NH3+])C#N)n1cccn1	575509940	352457222	/nfs/dbraw/zinc/45/72/22/352457222.db2.gz	REWYHDIIVPXNNF-RQJHMYQMSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@@H]([C@@H](N)C#N)n1cc[nH+]c1	575510007	352457240	/nfs/dbraw/zinc/45/72/40/352457240.db2.gz	SIFLZHPPQVQIEO-BQBZGAKWSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@H](C=O)[N@H+]1CCO[C@@H]2CCC[C@@H]21	575510189	352458656	/nfs/dbraw/zinc/45/86/56/352458656.db2.gz	XMVLUFLNMLKJAS-KXUCPTDWSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@@H]([C@H](N)C#N)n1cc[nH+]c1	575510008	352457262	/nfs/dbraw/zinc/45/72/62/352457262.db2.gz	SIFLZHPPQVQIEO-NKWVEPMBSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@@H]([C@H](N)C#N)[N@H+](C)C1CC1	575509930	352457307	/nfs/dbraw/zinc/45/73/07/352457307.db2.gz	REALOLIWQSADKI-POYBYMJQSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@@H]([C@H](N)C#N)[N@@H+](C)C1CC1	575509930	352457309	/nfs/dbraw/zinc/45/73/09/352457309.db2.gz	REALOLIWQSADKI-POYBYMJQSA-N	1	2	153.229	0.320	10	30		ACEELO
C[C@H]([C@@H](N)C#N)n1cc[nH+]c1	575510010	352457421	/nfs/dbraw/zinc/45/74/21/352457421.db2.gz	SIFLZHPPQVQIEO-RQJHMYQMSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@H]([C@H](N)C#N)n1cc[nH+]c1	575510009	352457564	/nfs/dbraw/zinc/45/75/64/352457564.db2.gz	SIFLZHPPQVQIEO-RNFRBKRXSA-N	1	2	150.185	0.295	10	30		ACEELO
C[C@@H]1C[NH+]([C@H](C)C=O)C[C@@H](C)O1	575510110	352457859	/nfs/dbraw/zinc/45/78/59/352457859.db2.gz	VRIRGZHFEGYEFB-IWSPIJDZSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@H](C=O)N1CCn2cc[nH+]c2C1	575510098	352457891	/nfs/dbraw/zinc/45/78/91/352457891.db2.gz	VHFRTBLKNOVXRA-MRVPVSSYSA-N	1	2	179.223	0.286	10	30		ACEELO
C[C@H]1C[N@@H+]([C@@H](C)C=O)C[C@@H](C)O1	575510111	352458019	/nfs/dbraw/zinc/45/80/19/352458019.db2.gz	VRIRGZHFEGYEFB-XHNCKOQMSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@H]1C[N@H+]([C@@H](C)C=O)C[C@@H](C)O1	575510111	352458022	/nfs/dbraw/zinc/45/80/22/352458022.db2.gz	VRIRGZHFEGYEFB-XHNCKOQMSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H](C=O)[NH+]1C[C@@H](C)O[C@H](C)C1	575510108	352458152	/nfs/dbraw/zinc/45/81/52/352458152.db2.gz	VRIRGZHFEGYEFB-DJLDLDEBSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@H]1C[N@@H+]([C@H](C)C=O)C[C@@H](C)O1	575510109	352458158	/nfs/dbraw/zinc/45/81/58/352458158.db2.gz	VRIRGZHFEGYEFB-HLTSFMKQSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@H]1C[N@H+]([C@H](C)C=O)C[C@@H](C)O1	575510109	352458159	/nfs/dbraw/zinc/45/81/59/352458159.db2.gz	VRIRGZHFEGYEFB-HLTSFMKQSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H](C=O)N1CCn2cc[nH+]c2C1	575510099	352458249	/nfs/dbraw/zinc/45/82/49/352458249.db2.gz	VHFRTBLKNOVXRA-QMMMGPOBSA-N	1	2	179.223	0.286	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCO[C@@H]2CCC[C@@H]21	575510189	352458654	/nfs/dbraw/zinc/45/86/54/352458654.db2.gz	XMVLUFLNMLKJAS-KXUCPTDWSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCO[C@@H]2CCC[C@H]21	575510190	352458695	/nfs/dbraw/zinc/45/86/95/352458695.db2.gz	XMVLUFLNMLKJAS-OPRDCNLKSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@H](C=O)[N@H+]1CCO[C@@H]2CCC[C@H]21	575510190	352458699	/nfs/dbraw/zinc/45/86/99/352458699.db2.gz	XMVLUFLNMLKJAS-OPRDCNLKSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCO[C@H]2CCC[C@@H]21	575510191	352458767	/nfs/dbraw/zinc/45/87/67/352458767.db2.gz	XMVLUFLNMLKJAS-UTLUCORTSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@H](C=O)[N@H+]1CCO[C@H]2CCC[C@@H]21	575510191	352458772	/nfs/dbraw/zinc/45/87/72/352458772.db2.gz	XMVLUFLNMLKJAS-UTLUCORTSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCO[C@H]2CCC[C@H]21	575510188	352458829	/nfs/dbraw/zinc/45/88/29/352458829.db2.gz	XMVLUFLNMLKJAS-BBBLOLIVSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@H](C=O)[N@H+]1CCO[C@H]2CCC[C@H]21	575510188	352458833	/nfs/dbraw/zinc/45/88/33/352458833.db2.gz	XMVLUFLNMLKJAS-BBBLOLIVSA-N	1	2	183.251	0.827	10	30		ACEELO
C[C@@H]([C@@H]([NH3+])C#N)n1cc(C#N)cn1	575510306	352459434	/nfs/dbraw/zinc/45/94/34/352459434.db2.gz	ZSGVKYOPVUCLJW-XPUUQOCRSA-N	1	2	175.195	0.167	10	30		ACEELO
C[C@@H]1C[NH+]([C@H](C)C=O)C[C@@H](C)N1C	575510263	352459466	/nfs/dbraw/zinc/45/94/66/352459466.db2.gz	YXCADNUQMYDWPX-OPRDCNLKSA-N	1	2	184.283	0.598	10	30		ACEELO
C[C@H]([C@@H]([NH3+])C#N)n1cc(C#N)cn1	575510305	352459741	/nfs/dbraw/zinc/45/97/41/352459741.db2.gz	ZSGVKYOPVUCLJW-SVRRBLITSA-N	1	2	175.195	0.167	10	30		ACEELO
C[C@H]1C[N@@H+]([C@H](C)C=O)C[C@@H](C)N1C	575510261	352459754	/nfs/dbraw/zinc/45/97/54/352459754.db2.gz	YXCADNUQMYDWPX-KXUCPTDWSA-N	1	2	184.283	0.598	10	30		ACEELO
C[C@H]1C[N@H+]([C@H](C)C=O)C[C@@H](C)N1C	575510261	352459759	/nfs/dbraw/zinc/45/97/59/352459759.db2.gz	YXCADNUQMYDWPX-KXUCPTDWSA-N	1	2	184.283	0.598	10	30		ACEELO
C[C@@H]([C@H]([NH3+])C#N)n1cc(C#N)cn1	575510304	352459819	/nfs/dbraw/zinc/45/98/19/352459819.db2.gz	ZSGVKYOPVUCLJW-POYBYMJQSA-N	1	2	175.195	0.167	10	30		ACEELO
C[C@H]([C@H]([NH3+])C#N)n1cc(C#N)cn1	575510303	352459826	/nfs/dbraw/zinc/45/98/26/352459826.db2.gz	ZSGVKYOPVUCLJW-HTRCEHHLSA-N	1	2	175.195	0.167	10	30		ACEELO
C[C@H]1C[NH+]([C@H](C)C=O)C[C@H](C)N1C	575510262	352459993	/nfs/dbraw/zinc/45/99/93/352459993.db2.gz	YXCADNUQMYDWPX-LPEHRKFASA-N	1	2	184.283	0.598	10	30		ACEELO
C[C@H]1C[N@@H+]([C@@H](C)C=O)C[C@@H](C)N1C	575510260	352460058	/nfs/dbraw/zinc/46/00/58/352460058.db2.gz	YXCADNUQMYDWPX-AEJSXWLSSA-N	1	2	184.283	0.598	10	30		ACEELO
C[C@H]1C[N@H+]([C@@H](C)C=O)C[C@@H](C)N1C	575510260	352460062	/nfs/dbraw/zinc/46/00/62/352460062.db2.gz	YXCADNUQMYDWPX-AEJSXWLSSA-N	1	2	184.283	0.598	10	30		ACEELO
C[C@@H]1OCC[N@@H+]([C@H](C)C=O)[C@H]1C	575510407	352460455	/nfs/dbraw/zinc/46/04/55/352460455.db2.gz	CSPNHYPMMCMHFL-VGMNWLOBSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@H+]([C@H](C)C=O)[C@H]1C	575510407	352460456	/nfs/dbraw/zinc/46/04/56/352460456.db2.gz	CSPNHYPMMCMHFL-VGMNWLOBSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@@H+]([C@@H](C)C=O)[C@H]1C	575510405	352460542	/nfs/dbraw/zinc/46/05/42/352460542.db2.gz	CSPNHYPMMCMHFL-CIUDSAMLSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@H+]([C@@H](C)C=O)[C@H]1C	575510405	352460543	/nfs/dbraw/zinc/46/05/43/352460543.db2.gz	CSPNHYPMMCMHFL-CIUDSAMLSA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@@H+]([C@@H](C)C=O)[C@@H]1C	575510408	352460644	/nfs/dbraw/zinc/46/06/44/352460644.db2.gz	CSPNHYPMMCMHFL-YIZRAAEISA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H]1OCC[N@H+]([C@@H](C)C=O)[C@@H]1C	575510408	352460647	/nfs/dbraw/zinc/46/06/47/352460647.db2.gz	CSPNHYPMMCMHFL-YIZRAAEISA-N	1	2	171.240	0.683	10	30		ACEELO
C[C@@H](C=O)n1cc[nH+]c1	575510744	352461857	/nfs/dbraw/zinc/46/18/57/352461857.db2.gz	LYTKOSPPUZDNJK-LURJTMIESA-N	1	2	124.143	0.643	10	30		ACEELO
C[C@H](C=O)n1cc[nH+]c1	575510745	352462426	/nfs/dbraw/zinc/46/24/26/352462426.db2.gz	LYTKOSPPUZDNJK-ZCFIWIBFSA-N	1	2	124.143	0.643	10	30		ACEELO
C[C@@H](C=O)[NH+]1C[C@@H](C)C(=O)[C@H](C)C1	575511286	352465164	/nfs/dbraw/zinc/46/51/64/352465164.db2.gz	QOTXXSZOTAABIG-HLTSFMKQSA-N	1	2	183.251	0.731	10	30		ACEELO
C[C@@H]1C[NH+]([C@H](C)C=O)C[C@@H](C)C1=O	575511288	352465498	/nfs/dbraw/zinc/46/54/98/352465498.db2.gz	QOTXXSZOTAABIG-IWSPIJDZSA-N	1	2	183.251	0.731	10	30		ACEELO
C[C@H]1C[N@@H+]([C@@H](C)C=O)C[C@@H](C)C1=O	575511289	352465549	/nfs/dbraw/zinc/46/55/49/352465549.db2.gz	QOTXXSZOTAABIG-YIZRAAEISA-N	1	2	183.251	0.731	10	30		ACEELO
C[C@H]1C[N@H+]([C@@H](C)C=O)C[C@@H](C)C1=O	575511289	352465552	/nfs/dbraw/zinc/46/55/52/352465552.db2.gz	QOTXXSZOTAABIG-YIZRAAEISA-N	1	2	183.251	0.731	10	30		ACEELO
C[C@H]1C[N@@H+]([C@H](C)C=O)C[C@@H](C)C1=O	575511287	352465625	/nfs/dbraw/zinc/46/56/25/352465625.db2.gz	QOTXXSZOTAABIG-HRDYMLBCSA-N	1	2	183.251	0.731	10	30		ACEELO
C[C@H]1C[N@H+]([C@H](C)C=O)C[C@@H](C)C1=O	575511287	352465626	/nfs/dbraw/zinc/46/56/26/352465626.db2.gz	QOTXXSZOTAABIG-HRDYMLBCSA-N	1	2	183.251	0.731	10	30		ACEELO
C[C@@H](C=O)[N@@H+]1C[C@@H]2CC[C@H](C1)O2	575511980	352470300	/nfs/dbraw/zinc/47/03/00/352470300.db2.gz	YUDUXVWJDJYFQT-XHNCKOQMSA-N	1	2	169.224	0.437	10	30		ACEELO
C[C@@H](C=O)[N@H+]1C[C@@H]2CC[C@H](C1)O2	575511980	352470303	/nfs/dbraw/zinc/47/03/03/352470303.db2.gz	YUDUXVWJDJYFQT-XHNCKOQMSA-N	1	2	169.224	0.437	10	30		ACEELO
C[C@H](C=O)[N@@H+]1C[C@@H]2CC[C@H](C1)O2	575511971	352470349	/nfs/dbraw/zinc/47/03/49/352470349.db2.gz	YUDUXVWJDJYFQT-HLTSFMKQSA-N	1	2	169.224	0.437	10	30		ACEELO
C[C@H](C=O)[N@H+]1C[C@@H]2CC[C@H](C1)O2	575511971	352470352	/nfs/dbraw/zinc/47/03/52/352470352.db2.gz	YUDUXVWJDJYFQT-HLTSFMKQSA-N	1	2	169.224	0.437	10	30		ACEELO
C#CCNc1cc[nH+]cc1F	575520216	352511328	/nfs/dbraw/zinc/51/13/28/352511328.db2.gz	HVHDTGOZEDTNPM-UHFFFAOYSA-N	1	2	150.156	0.688	10	30		ACEELO
C[C@@]([NH3+])(C#N)CN1CCC[C@H](F)C1	575514147	352481865	/nfs/dbraw/zinc/48/18/65/352481865.db2.gz	FBRIOYXNOBIUON-DTWKUNHWSA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@]([NH3+])(C#N)CN1CCC[C@H](F)C1	575514148	352481951	/nfs/dbraw/zinc/48/19/51/352481951.db2.gz	FBRIOYXNOBIUON-IUCAKERBSA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@@]([NH3+])(C#N)CN1CCC[C@@H](F)C1	575514150	352482122	/nfs/dbraw/zinc/48/21/22/352482122.db2.gz	FBRIOYXNOBIUON-RKDXNWHRSA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@]([NH3+])(C#N)CN1CCC[C@@H](F)C1	575514145	352482186	/nfs/dbraw/zinc/48/21/86/352482186.db2.gz	FBRIOYXNOBIUON-BDAKNGLRSA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@@H]([C@@H](N)C#N)[NH+]1CCC(F)CC1	575514610	352485197	/nfs/dbraw/zinc/48/51/97/352485197.db2.gz	JJKOFYUYHPPRGW-CBAPKCEASA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@H]([C@@H](N)C#N)[NH+]1CCC(F)CC1	575514607	352485252	/nfs/dbraw/zinc/48/52/52/352485252.db2.gz	JJKOFYUYHPPRGW-APPZFPTMSA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@@H]([C@H](N)C#N)[NH+]1CCC(F)CC1	575514614	352485257	/nfs/dbraw/zinc/48/52/57/352485257.db2.gz	JJKOFYUYHPPRGW-IONNQARKSA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@H]([C@H](N)C#N)[NH+]1CCC(F)CC1	575514616	352485334	/nfs/dbraw/zinc/48/53/34/352485334.db2.gz	JJKOFYUYHPPRGW-VXNVDRBHSA-N	1	2	185.246	0.660	10	30		ACEELO
N#C[C@@H](N)C[NH+]1CCC(F)CC1	575515334	352488025	/nfs/dbraw/zinc/48/80/25/352488025.db2.gz	OCGCWMMUTBBAOV-MRVPVSSYSA-N	1	2	171.219	0.271	10	30		ACEELO
N#C[C@H](N)C[NH+]1CCC(F)CC1	575515337	352488032	/nfs/dbraw/zinc/48/80/32/352488032.db2.gz	OCGCWMMUTBBAOV-QMMMGPOBSA-N	1	2	171.219	0.271	10	30		ACEELO
C[C@](N)(C#N)C[NH+]1CCC(F)CC1	575516224	352492722	/nfs/dbraw/zinc/49/27/22/352492722.db2.gz	YDLNIKKMRUDEIR-VIFPVBQESA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@]([NH3+])(C#N)CN1CCC(F)CC1	575516224	352492725	/nfs/dbraw/zinc/49/27/25/352492725.db2.gz	YDLNIKKMRUDEIR-VIFPVBQESA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@@](N)(C#N)C[NH+]1CCC(F)CC1	575516222	352492810	/nfs/dbraw/zinc/49/28/10/352492810.db2.gz	YDLNIKKMRUDEIR-SECBINFHSA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@@]([NH3+])(C#N)CN1CCC(F)CC1	575516222	352492811	/nfs/dbraw/zinc/49/28/11/352492811.db2.gz	YDLNIKKMRUDEIR-SECBINFHSA-N	1	2	185.246	0.661	10	30		ACEELO
C[C@H]([C@H]([NH3+])C#N)N1CCC[C@H](F)C1	575516251	352492833	/nfs/dbraw/zinc/49/28/33/352492833.db2.gz	YTVQHHWCVDMTFG-HRDYMLBCSA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@H]([C@@H]([NH3+])C#N)N1CCC[C@@H](F)C1	575516250	352492874	/nfs/dbraw/zinc/49/28/74/352492874.db2.gz	YTVQHHWCVDMTFG-HLTSFMKQSA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@H]([C@H]([NH3+])C#N)N1CCC[C@@H](F)C1	575516252	352493353	/nfs/dbraw/zinc/49/33/53/352493353.db2.gz	YTVQHHWCVDMTFG-IWSPIJDZSA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@H]([C@@H]([NH3+])C#N)N1CCC[C@H](F)C1	575516253	352493634	/nfs/dbraw/zinc/49/36/34/352493634.db2.gz	YTVQHHWCVDMTFG-VGMNWLOBSA-N	1	2	185.246	0.660	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CC[C@@H](F)C1	575517154	352495884	/nfs/dbraw/zinc/49/58/84/352495884.db2.gz	GPRYVBMHTFLLGZ-RNFRBKRXSA-N	1	2	145.177	0.618	10	30		ACEELO
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C[NH2+][C@H](C#N)[C@H]1C[C@H]1C	575539647	352600845	/nfs/dbraw/zinc/60/08/45/352600845.db2.gz	YVHXDCHICRFMAM-DSYKOEDSSA-N	1	2	124.187	0.754	10	30		ACEELO
C[NH2+][C@H](C#N)[C@@H]1C[C@@H]1C	575539650	352600863	/nfs/dbraw/zinc/60/08/63/352600863.db2.gz	YVHXDCHICRFMAM-RRKCRQDMSA-N	1	2	124.187	0.754	10	30		ACEELO
C[NH2+][C@H](C#N)[C@@H]1C[C@H]1C	575539648	352600886	/nfs/dbraw/zinc/60/08/86/352600886.db2.gz	YVHXDCHICRFMAM-FSDSQADBSA-N	1	2	124.187	0.754	10	30		ACEELO
N#C[C@@H]([NH3+])[C@H]1C[C@@H]2C[C@@H]2C1	575546616	352625450	/nfs/dbraw/zinc/62/54/50/352625450.db2.gz	WHYUGHKLIVZJPO-ULAWRXDQSA-N	1	2	136.198	0.883	10	30		ACEELO
N#C[C@H]([NH3+])[C@H]1C[C@@H]2C[C@@H]2C1	575546618	352626227	/nfs/dbraw/zinc/62/62/27/352626227.db2.gz	WHYUGHKLIVZJPO-YWIQKCBGSA-N	1	2	136.198	0.883	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[N@H+](C)CCO1	575548166	352629965	/nfs/dbraw/zinc/62/99/65/352629965.db2.gz	ASGDMHHLSQBDQA-NWALNABHSA-N	1	2	169.224	0.462	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[N@@H+](C)CCO1	575548166	352629967	/nfs/dbraw/zinc/62/99/67/352629967.db2.gz	ASGDMHHLSQBDQA-NWALNABHSA-N	1	2	169.224	0.462	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[N@H+](C)CCO1	575548158	352630107	/nfs/dbraw/zinc/63/01/07/352630107.db2.gz	ASGDMHHLSQBDQA-CDAZIORVSA-N	1	2	169.224	0.462	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[N@@H+](C)CCO1	575548158	352630109	/nfs/dbraw/zinc/63/01/09/352630109.db2.gz	ASGDMHHLSQBDQA-CDAZIORVSA-N	1	2	169.224	0.462	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[NH+]2CCN1CC2	575551268	352640695	/nfs/dbraw/zinc/64/06/95/352640695.db2.gz	WXYLIMHXJCGBCS-HPOULIHZSA-N	1	2	180.251	0.131	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[NH+]2CCN1CC2	575551261	352640968	/nfs/dbraw/zinc/64/09/68/352640968.db2.gz	WXYLIMHXJCGBCS-GKQMSVHHSA-N	1	2	180.251	0.131	10	30		ACEELO
N#C[C@H]1CC[N@H+](C[C@H]2CO2)C1	575552056	352644449	/nfs/dbraw/zinc/64/44/49/352644449.db2.gz	MDYAULPHFDBSEF-SFYZADRCSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@H]1CC[N@@H+](C[C@H]2CO2)C1	575552056	352644451	/nfs/dbraw/zinc/64/44/51/352644451.db2.gz	MDYAULPHFDBSEF-SFYZADRCSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@@H]1CC[N@H+](C[C@@H]2CO2)C1	575552055	352644522	/nfs/dbraw/zinc/64/45/22/352644522.db2.gz	MDYAULPHFDBSEF-JGVFFNPUSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@@H]1CC[N@@H+](C[C@@H]2CO2)C1	575552055	352644524	/nfs/dbraw/zinc/64/45/24/352644524.db2.gz	MDYAULPHFDBSEF-JGVFFNPUSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@H]1CC[N@H+](C[C@@H]2CO2)C1	575552050	352644554	/nfs/dbraw/zinc/64/45/54/352644554.db2.gz	MDYAULPHFDBSEF-HTQZYQBOSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@H]1CC[N@@H+](C[C@@H]2CO2)C1	575552050	352644556	/nfs/dbraw/zinc/64/45/56/352644556.db2.gz	MDYAULPHFDBSEF-HTQZYQBOSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@@H]1CC[N@H+](C[C@H]2CO2)C1	575552057	352644558	/nfs/dbraw/zinc/64/45/58/352644558.db2.gz	MDYAULPHFDBSEF-YUMQZZPRSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@@H]1CC[N@@H+](C[C@H]2CO2)C1	575552057	352644560	/nfs/dbraw/zinc/64/45/60/352644560.db2.gz	MDYAULPHFDBSEF-YUMQZZPRSA-N	1	2	152.197	0.231	10	30		ACEELO
N#C[C@H]1CCC[N@H+](C[C@H]2CO2)C1	575552670	352646478	/nfs/dbraw/zinc/64/64/78/352646478.db2.gz	WDMHNYYKYVGONY-BDAKNGLRSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@H]1CCC[N@@H+](C[C@H]2CO2)C1	575552670	352646482	/nfs/dbraw/zinc/64/64/82/352646482.db2.gz	WDMHNYYKYVGONY-BDAKNGLRSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@@H]1CCC[N@H+](C[C@H]2CO2)C1	575552671	352646563	/nfs/dbraw/zinc/64/65/63/352646563.db2.gz	WDMHNYYKYVGONY-IUCAKERBSA-N	1	2	166.224	0.621	10	30		ACEELO
N#C[C@@H]1CCC[N@@H+](C[C@H]2CO2)C1	575552671	352646565	/nfs/dbraw/zinc/64/65/65/352646565.db2.gz	WDMHNYYKYVGONY-IUCAKERBSA-N	1	2	166.224	0.621	10	30		ACEELO
C[C@]([NH3+])(C#N)[C@@H]1CCCCO1	575562853	352688254	/nfs/dbraw/zinc/68/82/54/352688254.db2.gz	FJFIPUYHJRZQKD-YUMQZZPRSA-N	1	2	154.213	0.796	10	30		ACEELO
Cc1[nH+]c([C@](C)(O)C=O)cn1C	575556467	352659752	/nfs/dbraw/zinc/65/97/52/352659752.db2.gz	HVPRQRMFKZPTAQ-MRVPVSSYSA-N	1	2	168.196	0.135	10	30		ACEELO
Cc1[nH+]c([C@@](C)(O)C=O)cn1C	575556472	352659784	/nfs/dbraw/zinc/65/97/84/352659784.db2.gz	HVPRQRMFKZPTAQ-QMMMGPOBSA-N	1	2	168.196	0.135	10	30		ACEELO
C[C@@]([NH3+])(C#N)[C@@H]1CCCCO1	575562808	352687938	/nfs/dbraw/zinc/68/79/38/352687938.db2.gz	FJFIPUYHJRZQKD-JGVFFNPUSA-N	1	2	154.213	0.796	10	30		ACEELO
C[C@]([NH3+])(C#N)[C@H]1CCCCO1	575562809	352688040	/nfs/dbraw/zinc/68/80/40/352688040.db2.gz	FJFIPUYHJRZQKD-SFYZADRCSA-N	1	2	154.213	0.796	10	30		ACEELO
C[C@@]([NH3+])(C#N)[C@H]1CCCCO1	575562807	352688306	/nfs/dbraw/zinc/68/83/06/352688306.db2.gz	FJFIPUYHJRZQKD-HTQZYQBOSA-N	1	2	154.213	0.796	10	30		ACEELO
N#C[C@@]1(CC2(O)CCC2)CCC[NH2+]1	575565409	352701448	/nfs/dbraw/zinc/70/14/48/352701448.db2.gz	OLNMTWABRGQQPY-VIFPVBQESA-N	1	2	180.251	0.937	10	30		ACEELO
N#C[C@]1(CC2(O)CCC2)CCC[NH2+]1	575565404	352701582	/nfs/dbraw/zinc/70/15/82/352701582.db2.gz	OLNMTWABRGQQPY-SECBINFHSA-N	1	2	180.251	0.937	10	30		ACEELO
CC1(O)CCC([NH2+]CC#N)CC1	575568153	352715253	/nfs/dbraw/zinc/71/52/53/352715253.db2.gz	DYRLZESOFUOLPJ-UHFFFAOYSA-N	1	2	168.240	0.793	10	30		ACEELO
CC1(C)C[C@@H]1[C@@H]([NH3+])C#N	575574137	352744335	/nfs/dbraw/zinc/74/43/35/352744335.db2.gz	JEOIYMFWIUDJCF-RITPCOANSA-N	1	2	124.187	0.883	10	30		ACEELO
CC1(C)C[C@H]1[C@@H]([NH3+])C#N	575574138	352744557	/nfs/dbraw/zinc/74/45/57/352744557.db2.gz	JEOIYMFWIUDJCF-WDSKDSINSA-N	1	2	124.187	0.883	10	30		ACEELO
CC1(C)C[C@H]1[C@H]([NH3+])C#N	575574135	352744694	/nfs/dbraw/zinc/74/46/94/352744694.db2.gz	JEOIYMFWIUDJCF-NTSWFWBYSA-N	1	2	124.187	0.883	10	30		ACEELO
CC1(C)C[C@@H]1[C@H]([NH3+])C#N	575574136	352744731	/nfs/dbraw/zinc/74/47/31/352744731.db2.gz	JEOIYMFWIUDJCF-PHDIDXHHSA-N	1	2	124.187	0.883	10	30		ACEELO
C[C@H](C=O)[NH+]1CC(C(F)F)C1	575575766	352753100	/nfs/dbraw/zinc/75/31/00/352753100.db2.gz	DVRNOHGPBRZAMX-RXMQYKEDSA-N	1	2	163.167	0.771	10	30		ACEELO
C[C@@H](C=O)[NH+]1CC(C(F)F)C1	575575768	352753294	/nfs/dbraw/zinc/75/32/94/352753294.db2.gz	DVRNOHGPBRZAMX-YFKPBYRVSA-N	1	2	163.167	0.771	10	30		ACEELO
N#C[C@H]([NH3+])CS[C@@H]1CCOC1	575576576	352757478	/nfs/dbraw/zinc/75/74/78/352757478.db2.gz	UBCOJDDYVWIXAM-NKWVEPMBSA-N	1	2	172.253	0.359	10	30		ACEELO
N#C[C@H]([NH3+])CS[C@H]1CCOC1	575576573	352757535	/nfs/dbraw/zinc/75/75/35/352757535.db2.gz	UBCOJDDYVWIXAM-BQBZGAKWSA-N	1	2	172.253	0.359	10	30		ACEELO
N#C[C@@H]([NH3+])CS[C@H]1CCOC1	575576579	352757624	/nfs/dbraw/zinc/75/76/24/352757624.db2.gz	UBCOJDDYVWIXAM-RQJHMYQMSA-N	1	2	172.253	0.359	10	30		ACEELO
N#C[C@@H]([NH3+])CS[C@@H]1CCOC1	575576577	352757716	/nfs/dbraw/zinc/75/77/16/352757716.db2.gz	UBCOJDDYVWIXAM-RNFRBKRXSA-N	1	2	172.253	0.359	10	30		ACEELO
N#C[C@]1([C@H]2CC[C@H]2O)CCC[NH2+]1	575577009	352759031	/nfs/dbraw/zinc/75/90/31/352759031.db2.gz	AWIAKLADFLCUJI-YIZRAAEISA-N	1	2	166.224	0.403	10	30		ACEELO
N#C[C@]1([C@@H]2CC[C@@H]2O)CCC[NH2+]1	575577004	352759070	/nfs/dbraw/zinc/75/90/70/352759070.db2.gz	AWIAKLADFLCUJI-VGMNWLOBSA-N	1	2	166.224	0.403	10	30		ACEELO
N#C[C@]1([C@H]2CC[C@@H]2O)CCC[NH2+]1	575576997	352759105	/nfs/dbraw/zinc/75/91/05/352759105.db2.gz	AWIAKLADFLCUJI-CIUDSAMLSA-N	1	2	166.224	0.403	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[N@H+](C)C[C@H](C)O1	575579847	352773464	/nfs/dbraw/zinc/77/34/64/352773464.db2.gz	OWPWXABGPYZYFR-JCWDWRBFSA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[N@@H+](C)C[C@H](C)O1	575579847	352773466	/nfs/dbraw/zinc/77/34/66/352773466.db2.gz	OWPWXABGPYZYFR-JCWDWRBFSA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[N@H+](C)C[C@@H](C)O1	575579849	352773550	/nfs/dbraw/zinc/77/35/50/352773550.db2.gz	OWPWXABGPYZYFR-XQULCHSSSA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@H]1C[N@@H+](C)C[C@@H](C)O1	575579849	352773552	/nfs/dbraw/zinc/77/35/52/352773552.db2.gz	OWPWXABGPYZYFR-XQULCHSSSA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[N@H+](C)C[C@H](C)O1	575579846	352773682	/nfs/dbraw/zinc/77/36/82/352773682.db2.gz	OWPWXABGPYZYFR-AGCSXLRFSA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[N@@H+](C)C[C@H](C)O1	575579846	352773684	/nfs/dbraw/zinc/77/36/84/352773684.db2.gz	OWPWXABGPYZYFR-AGCSXLRFSA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[N@H+](C)C[C@@H](C)O1	575579848	352773747	/nfs/dbraw/zinc/77/37/47/352773747.db2.gz	OWPWXABGPYZYFR-OBKXUREESA-N	1	2	183.251	0.851	10	30		ACEELO
C/C=C/C(=O)[C@@H]1C[N@@H+](C)C[C@@H](C)O1	575579848	352773752	/nfs/dbraw/zinc/77/37/52/352773752.db2.gz	OWPWXABGPYZYFR-OBKXUREESA-N	1	2	183.251	0.851	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@@H+]1CC[C@@H]2C[C@@H]21	575587594	352812688	/nfs/dbraw/zinc/81/26/88/352812688.db2.gz	JVXLYXTVMKHOGS-BGZDPUMWSA-N	1	2	165.240	0.320	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@H+]1CC[C@@H]2C[C@@H]21	575587594	352812690	/nfs/dbraw/zinc/81/26/90/352812690.db2.gz	JVXLYXTVMKHOGS-BGZDPUMWSA-N	1	2	165.240	0.320	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@@H+]1CC[C@H]2C[C@H]21	575587596	352812771	/nfs/dbraw/zinc/81/27/71/352812771.db2.gz	JVXLYXTVMKHOGS-BZNPZCIMSA-N	1	2	165.240	0.320	10	30		ACEELO
C[C@H]([C@H](N)C#N)[N@H+]1CC[C@H]2C[C@H]21	575587596	352812774	/nfs/dbraw/zinc/81/27/74/352812774.db2.gz	JVXLYXTVMKHOGS-BZNPZCIMSA-N	1	2	165.240	0.320	10	30		ACEELO
C[C@](N)(C#N)C[N@@H+]1CC[C@@H]2C[C@@H]21	575588169	352815940	/nfs/dbraw/zinc/81/59/40/352815940.db2.gz	LMQZHXFQUWJIJT-VGMNWLOBSA-N	1	2	165.240	0.322	10	30		ACEELO
C[C@](N)(C#N)C[N@H+]1CC[C@@H]2C[C@@H]21	575588169	352815943	/nfs/dbraw/zinc/81/59/43/352815943.db2.gz	LMQZHXFQUWJIJT-VGMNWLOBSA-N	1	2	165.240	0.322	10	30		ACEELO
C[C@](N)(C#N)C[N@@H+]1CC[C@H]2C[C@H]21	575588170	352816042	/nfs/dbraw/zinc/81/60/42/352816042.db2.gz	LMQZHXFQUWJIJT-YIZRAAEISA-N	1	2	165.240	0.322	10	30		ACEELO
C[C@](N)(C#N)C[N@H+]1CC[C@H]2C[C@H]21	575588170	352816044	/nfs/dbraw/zinc/81/60/44/352816044.db2.gz	LMQZHXFQUWJIJT-YIZRAAEISA-N	1	2	165.240	0.322	10	30		ACEELO
O=CCC1=CSC2=[NH+]CCN12	575589332	352822040	/nfs/dbraw/zinc/82/20/40/352822040.db2.gz	VOPIQYQGTMOWJL-UHFFFAOYSA-N	1	2	168.221	0.835	10	30		ACEELO
C[C@@H](C=O)[N@@H+]1CCOCC12CCC2	575591543	352832744	/nfs/dbraw/zinc/83/27/44/352832744.db2.gz	LEQWTSFYAKCWRM-VIFPVBQESA-N	1	2	183.251	0.829	10	30		ACEELO
C[C@@H](C=O)[N@H+]1CCOCC12CCC2	575591543	352832746	/nfs/dbraw/zinc/83/27/46/352832746.db2.gz	LEQWTSFYAKCWRM-VIFPVBQESA-N	1	2	183.251	0.829	10	30		ACEELO
C[C@H](C=O)[N@@H+]1CCOCC12CCC2	575591542	352832804	/nfs/dbraw/zinc/83/28/04/352832804.db2.gz	LEQWTSFYAKCWRM-SECBINFHSA-N	1	2	183.251	0.829	10	30		ACEELO
C[C@H](C=O)[N@H+]1CCOCC12CCC2	575591542	352832806	/nfs/dbraw/zinc/83/28/06/352832806.db2.gz	LEQWTSFYAKCWRM-SECBINFHSA-N	1	2	183.251	0.829	10	30		ACEELO
C[C@@H]1[N@H+](CC=O)CCOC1(C)C	575591732	352833862	/nfs/dbraw/zinc/83/38/62/352833862.db2.gz	YTWSQNHBVONVRB-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@@H]1[N@@H+](CC=O)CCOC1(C)C	575591732	352833863	/nfs/dbraw/zinc/83/38/63/352833863.db2.gz	YTWSQNHBVONVRB-QMMMGPOBSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@H]1[N@H+](CC=O)CCOC1(C)C	575591728	352833876	/nfs/dbraw/zinc/83/38/76/352833876.db2.gz	YTWSQNHBVONVRB-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
C[C@H]1[N@@H+](CC=O)CCOC1(C)C	575591728	352833877	/nfs/dbraw/zinc/83/38/77/352833877.db2.gz	YTWSQNHBVONVRB-MRVPVSSYSA-N	1	2	171.240	0.685	10	30		ACEELO
O=CC[N@@H+]1CCOCC12CCC2	575591997	352835598	/nfs/dbraw/zinc/83/55/98/352835598.db2.gz	NPXCTIOVALGEPU-UHFFFAOYSA-N	1	2	169.224	0.440	10	30		ACEELO
O=CC[N@H+]1CCOCC12CCC2	575591997	352835599	/nfs/dbraw/zinc/83/55/99/352835599.db2.gz	NPXCTIOVALGEPU-UHFFFAOYSA-N	1	2	169.224	0.440	10	30		ACEELO
CC(F)(F)CN1CC[NH2+]C[C@H]1C#N	575594425	352849562	/nfs/dbraw/zinc/84/95/62/352849562.db2.gz	IEKJRPZYEITJCD-SSDOTTSWSA-N	1	2	189.209	0.439	10	30		ACEELO
CC(F)(F)CN1CC[NH2+]C[C@@H]1C#N	575594426	352849704	/nfs/dbraw/zinc/84/97/04/352849704.db2.gz	IEKJRPZYEITJCD-ZETCQYMHSA-N	1	2	189.209	0.439	10	30		ACEELO
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CCn1c[nH+]cc1[C@H](O)CC#N	85879696	573183838	/nfs/dbraw/zinc/18/38/38/573183838.db2.gz	FRAAWQNTZHXPNO-MRVPVSSYSA-N	1	2	165.196	0.850	10	30		ACEELO
CC[N@H+]1CC[C@@H](C#CC=O)C1	258238161	573184160	/nfs/dbraw/zinc/18/41/60/573184160.db2.gz	PUYUYYLVKDNNKU-SECBINFHSA-N	1	2	151.209	0.531	10	30		ACEELO
C[C@@H](C=O)Cc1[nH+]ccn1C	82762953	573184662	/nfs/dbraw/zinc/18/46/62/573184662.db2.gz	VGCCZCQIJHHBPM-SSDOTTSWSA-N	1	2	152.197	0.798	10	30		ACEELO
O=C[C@H]1C[C@@H]1c1c[nH+]c[nH]1	104696328	573199548	/nfs/dbraw/zinc/19/95/48/573199548.db2.gz	XOUJCSCPDBINFL-RITPCOANSA-N	1	2	136.154	0.712	10	30		ACEELO
O=C[C@H]1C[C@@H]1c1c[nH]c[nH+]1	104696328	573199555	/nfs/dbraw/zinc/19/95/55/573199555.db2.gz	XOUJCSCPDBINFL-RITPCOANSA-N	1	2	136.154	0.712	10	30		ACEELO
C[C@@H](C[C@](C)(N)C#N)[NH+]1CCOCC1	82793579	573200016	/nfs/dbraw/zinc/20/00/16/573200016.db2.gz	UMHCXOHJYBHGMT-UWVGGRQHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H](C[C@](C)([NH3+])C#N)N1CCOCC1	82793579	573200020	/nfs/dbraw/zinc/20/00/20/573200020.db2.gz	UMHCXOHJYBHGMT-UWVGGRQHSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H](C[C@@](C)(N)C#N)[NH+]1CCOCC1	82793583	573200151	/nfs/dbraw/zinc/20/01/51/573200151.db2.gz	UMHCXOHJYBHGMT-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
C[C@@H](C[C@@](C)([NH3+])C#N)N1CCOCC1	82793583	573200156	/nfs/dbraw/zinc/20/01/56/573200156.db2.gz	UMHCXOHJYBHGMT-VHSXEESVSA-N	1	2	197.282	0.338	10	30		ACEELO
O=C[C@H]1C[C@H]1c1c[nH+]c[nH]1	104696323	573201011	/nfs/dbraw/zinc/20/10/11/573201011.db2.gz	XOUJCSCPDBINFL-PHDIDXHHSA-N	1	2	136.154	0.712	10	30		ACEELO
O=C[C@H]1C[C@H]1c1c[nH]c[nH+]1	104696323	573201016	/nfs/dbraw/zinc/20/10/16/573201016.db2.gz	XOUJCSCPDBINFL-PHDIDXHHSA-N	1	2	136.154	0.712	10	30		ACEELO
C[NH2+][C@@](C)(C#N)C[C@H](C)OC	82796092	573203570	/nfs/dbraw/zinc/20/35/70/573203570.db2.gz	LDAHJQUDGRCJPL-JGVFFNPUSA-N	1	2	156.229	0.913	10	30		ACEELO
C=C(C[N@H+]1CCC[C@@H]([NH3+])C1)C(=O)[O-]	69907676	573224915	/nfs/dbraw/zinc/22/49/15/573224915.db2.gz	BMNXETVKVBKADK-MRVPVSSYSA-N	1	2	184.239	0.050	10	30		ACEELO
C=C(C[N@@H+]1CCC[C@@H]([NH3+])C1)C(=O)[O-]	69907676	573224919	/nfs/dbraw/zinc/22/49/19/573224919.db2.gz	BMNXETVKVBKADK-MRVPVSSYSA-N	1	2	184.239	0.050	10	30		ACEELO
C[C@H](CC#N)[NH2+]Cc1cncnc1N	308527911	573237020	/nfs/dbraw/zinc/23/70/20/573237020.db2.gz	RCZYOBOQJBVWMK-SSDOTTSWSA-N	1	2	191.238	0.451	10	30		ACEELO
CC(=O)C1=C(C)N(C)C[N@H+](C)C1	238314995	573237108	/nfs/dbraw/zinc/23/71/08/573237108.db2.gz	BYRRNJCSPBQULG-UHFFFAOYSA-N	1	2	168.240	0.684	10	30		ACEELO
CC(=O)C1=C(C)N(C)C[N@@H+](C)C1	238314995	573237113	/nfs/dbraw/zinc/23/71/13/573237113.db2.gz	BYRRNJCSPBQULG-UHFFFAOYSA-N	1	2	168.240	0.684	10	30		ACEELO
C#C[C@H](COC)[NH2+]Cc1nccn1C	308522328	573247491	/nfs/dbraw/zinc/24/74/91/573247491.db2.gz	PJGLHZFZUMQHPC-SECBINFHSA-N	1	2	193.250	0.158	10	30		ACEELO
CCc1[nH+]c(C)c(C)n1OC(=O)NC	238329987	573273678	/nfs/dbraw/zinc/27/36/78/573273678.db2.gz	FLGUZVZHWVEJEG-UHFFFAOYSA-N	1	2	197.238	0.830	10	30		ACEELO
C[N@@H+](Cc1cscn1)C[C@@H]1CO1	42864633	573274855	/nfs/dbraw/zinc/27/48/55/573274855.db2.gz	OHOLBYXTZRZBSK-MRVPVSSYSA-N	1	2	184.264	0.974	10	30		ACEELO
C[N@H+](Cc1cscn1)C[C@@H]1CO1	42864633	573274857	/nfs/dbraw/zinc/27/48/57/573274857.db2.gz	OHOLBYXTZRZBSK-MRVPVSSYSA-N	1	2	184.264	0.974	10	30		ACEELO
Cc1c[nH+]c(N)c([C@H](O)C=O)c1	116393846	573276919	/nfs/dbraw/zinc/27/69/19/573276919.db2.gz	KXTRNWHOVPQUPI-SSDOTTSWSA-N	1	2	166.180	0.205	10	30		ACEELO
C[NH2+][C@H](C)CC1=CC(=O)C(O)=CC1=O	238324646	573291694	/nfs/dbraw/zinc/29/16/94/573291694.db2.gz	GBDFGERSTBUIQW-ZCFIWIBFSA-N	1	2	195.218	0.505	10	30		ACEELO
N#C[C@@H]([NH3+])CCSC1COC1	86195710	573294929	/nfs/dbraw/zinc/29/49/29/573294929.db2.gz	WUKFBBNCJDFIMD-LURJTMIESA-N	1	2	172.253	0.359	10	30		ACEELO
N#C[C@H]([NH3+])CCSC1COC1	86195711	573294719	/nfs/dbraw/zinc/29/47/19/573294719.db2.gz	WUKFBBNCJDFIMD-ZCFIWIBFSA-N	1	2	172.253	0.359	10	30		ACEELO
N#Cc1cc(C2([NH3+])CC2)c(O)cc1O	257998922	573298233	/nfs/dbraw/zinc/29/82/33/573298233.db2.gz	GFPOXKOHLVHOMJ-UHFFFAOYSA-N	1	2	190.202	0.917	10	30		ACEELO
CCC[C@@H](CC)NC(N)=[NH+]N	82955529	573324440	/nfs/dbraw/zinc/32/44/40/573324440.db2.gz	KRUSZQYNNBXVTK-ZCFIWIBFSA-N	1	2	158.249	0.343	10	30		ACEELO
N[NH+]=C(N)NCCc1cccs1	82955443	573324529	/nfs/dbraw/zinc/32/45/29/573324529.db2.gz	YISASFLGVXXMIV-UHFFFAOYSA-N	1	2	184.268	0.069	10	30		ACEELO
N[NH+]=C(N)NC1CCCCCC1	82955457	573325001	/nfs/dbraw/zinc/32/50/01/573325001.db2.gz	HWBKCZDPHCQIQH-UHFFFAOYSA-N	1	2	170.260	0.487	10	30		ACEELO
CC[C@H](NC(N)=[NH+]N)c1ccccc1	82955521	573325240	/nfs/dbraw/zinc/32/52/40/573325240.db2.gz	GYTONYBTPQNRSZ-VIFPVBQESA-N	1	2	192.266	0.916	10	30		ACEELO
CCC1CCC(CNC(N)=[NH+]N)CC1	82955399	573325441	/nfs/dbraw/zinc/32/54/41/573325441.db2.gz	PXPVUVYCWYLMJX-UHFFFAOYSA-N	1	2	198.314	0.981	10	30		ACEELO
CC[C@H](C)[C@H](C)NC(N)=[NH+]N	82955647	573325806	/nfs/dbraw/zinc/32/58/06/573325806.db2.gz	DROJRZOZWSYWLC-WDSKDSINSA-N	1	2	158.249	0.199	10	30		ACEELO
CC1(NC(N)=[NH+]N)CCCC1	82955625	573325829	/nfs/dbraw/zinc/32/58/29/573325829.db2.gz	YAYQLTXWIJIAGW-UHFFFAOYSA-N	1	2	156.233	0.097	10	30		ACEELO
C[C@@H]1CCC[C@H](CCNC(N)=[NH+]N)C1	82955996	573326794	/nfs/dbraw/zinc/32/67/94/573326794.db2.gz	VASVJQUZRBOYMN-RKDXNWHRSA-N	1	2	198.314	0.981	10	30		ACEELO
C[C@@H]1CC(NC(N)=[NH+]N)C[C@@H](C)C1	82956055	573326841	/nfs/dbraw/zinc/32/68/41/573326841.db2.gz	BUYFAYFJPOJNPZ-BQBZGAKWSA-N	1	2	184.287	0.589	10	30		ACEELO
C[C@@H](NC(N)=[NH+]N)C1CCCC1	82955987	573326893	/nfs/dbraw/zinc/32/68/93/573326893.db2.gz	NVNCGBMLDSFPHJ-ZCFIWIBFSA-N	1	2	170.260	0.343	10	30		ACEELO
C[C@H]1CC(NC(N)=[NH+]N)C[C@H](C)C1	82956056	573327093	/nfs/dbraw/zinc/32/70/93/573327093.db2.gz	BUYFAYFJPOJNPZ-RNFRBKRXSA-N	1	2	184.287	0.589	10	30		ACEELO
C[C@@H]1CCC[C@@H](CCNC(N)=[NH+]N)C1	82955998	573328575	/nfs/dbraw/zinc/32/85/75/573328575.db2.gz	VASVJQUZRBOYMN-BDAKNGLRSA-N	1	2	198.314	0.981	10	30		ACEELO
CC[C@H]1CCC[C@@H](NC(N)=[NH+]N)C1	82956064	573328837	/nfs/dbraw/zinc/32/88/37/573328837.db2.gz	VXRNMQQWEXFWEV-JGVFFNPUSA-N	1	2	184.287	0.733	10	30		ACEELO
C[C@H]1C[C@@H](NC(N)=[NH+]N)CC[C@H]1C	82956057	573328890	/nfs/dbraw/zinc/32/88/90/573328890.db2.gz	WQLYJXJFFNKQAU-CSMHCCOUSA-N	1	2	184.287	0.589	10	30		ACEELO
CC(C)[C@@H](C)CNC(N)=[NH+]N	82956039	573328901	/nfs/dbraw/zinc/32/89/01/573328901.db2.gz	PZXWBCQNQPURAS-LURJTMIESA-N	1	2	158.249	0.057	10	30		ACEELO
C[C@@H]1CC[C@H](NC(N)=[NH+]N)[C@H](C)C1	82955977	573329260	/nfs/dbraw/zinc/32/92/60/573329260.db2.gz	UPJAFSJCNCOLRJ-PRJMDXOYSA-N	1	2	184.287	0.589	10	30		ACEELO
C[C@H]1CCC[C@H](CCNC(N)=[NH+]N)C1	82955997	573329526	/nfs/dbraw/zinc/32/95/26/573329526.db2.gz	VASVJQUZRBOYMN-DTWKUNHWSA-N	1	2	198.314	0.981	10	30		ACEELO
C[C@H](NC(N)=[NH+]N)C1CCCC1	82955986	573329759	/nfs/dbraw/zinc/32/97/59/573329759.db2.gz	NVNCGBMLDSFPHJ-LURJTMIESA-N	1	2	170.260	0.343	10	30		ACEELO
C[C@H]1C[C@H](NC(N)=[NH+]N)CC[C@H]1C	82956059	573329825	/nfs/dbraw/zinc/32/98/25/573329825.db2.gz	WQLYJXJFFNKQAU-GJMOJQLCSA-N	1	2	184.287	0.589	10	30		ACEELO
CC(C)[C@H](C)CNC(N)=[NH+]N	82956040	573330072	/nfs/dbraw/zinc/33/00/72/573330072.db2.gz	PZXWBCQNQPURAS-ZCFIWIBFSA-N	1	2	158.249	0.057	10	30		ACEELO
C=CC[N@@H+](CCO)Cc1cnns1	308343804	573334456	/nfs/dbraw/zinc/33/44/56/573334456.db2.gz	SRWXCKUKRISZFT-UHFFFAOYSA-N	1	2	199.279	0.518	10	30		ACEELO
C=CC[N@H+](CCO)Cc1cnns1	308343804	573334461	/nfs/dbraw/zinc/33/44/61/573334461.db2.gz	SRWXCKUKRISZFT-UHFFFAOYSA-N	1	2	199.279	0.518	10	30		ACEELO
C[NH+]1CC(C(F)(F)C=O)C1	258492843	573366341	/nfs/dbraw/zinc/36/63/41/573366341.db2.gz	KJHKSPJMYMDMSG-UHFFFAOYSA-N	1	2	149.140	0.382	10	30		ACEELO
O=C[C@H]1CCn2c[nH+]cc2C1	107157393	573379035	/nfs/dbraw/zinc/37/90/35/573379035.db2.gz	YSMHWKCHOUXXGC-ZETCQYMHSA-N	1	2	150.181	0.644	10	30		ACEELO
O=C[C@H]1CCc2c[nH+]cn2C1	107157389	573379877	/nfs/dbraw/zinc/37/98/77/573379877.db2.gz	SIGAOWDLVOKFOC-ZETCQYMHSA-N	1	2	150.181	0.644	10	30		ACEELO
CC1(C)[C@H]2[C@H](C#N)[NH2+]C[C@H]21	118047988	573384488	/nfs/dbraw/zinc/38/44/88/573384488.db2.gz	ZLISHYOBWCRHFE-DSYKOEDSSA-N	1	2	136.198	0.754	10	30		ACEELO
C=CCN1CCC[C@@]([NH3+])(C#N)C1	259434512	573383838	/nfs/dbraw/zinc/38/38/38/573383838.db2.gz	USIBNFFLJVBWER-SECBINFHSA-N	1	2	165.240	0.489	10	30		ACEELO
CCCNC(=[NH+]N)c1ccncc1F	83094419	573396572	/nfs/dbraw/zinc/39/65/72/573396572.db2.gz	CQVYDIFSJXRHHW-UHFFFAOYSA-N	1	2	196.229	0.841	10	30		ACEELO
N#CC[NH2+]CC[C@H]1CCOC1	236210137	573396615	/nfs/dbraw/zinc/39/66/15/573396615.db2.gz	DQKBEFKUTJTAPA-QMMMGPOBSA-N	1	2	154.213	0.526	10	30		ACEELO
C[N@H+](CC=O)C[C@](C)(O)C(F)(F)F	714689163	573396765	/nfs/dbraw/zinc/39/67/65/573396765.db2.gz	NICSGIJQWCTNBI-LURJTMIESA-N	1	2	199.172	0.430	10	30		ACEELO
C[N@@H+](CC=O)C[C@](C)(O)C(F)(F)F	714689163	573396770	/nfs/dbraw/zinc/39/67/70/573396770.db2.gz	NICSGIJQWCTNBI-LURJTMIESA-N	1	2	199.172	0.430	10	30		ACEELO
COCC(C)(C)[N@H+](C)C[C@](C)(N)C#N	308572970	573398749	/nfs/dbraw/zinc/39/87/49/573398749.db2.gz	LHYPOFZOSDBXHV-SNVBAGLBSA-N	1	2	199.298	0.584	10	30		ACEELO
COCC(C)(C)[N@@H+](C)C[C@](C)(N)C#N	308572970	573398756	/nfs/dbraw/zinc/39/87/56/573398756.db2.gz	LHYPOFZOSDBXHV-SNVBAGLBSA-N	1	2	199.298	0.584	10	30		ACEELO
N#CC[NH2+]CC[C@@H]1CCOC1	236210061	573399437	/nfs/dbraw/zinc/39/94/37/573399437.db2.gz	DQKBEFKUTJTAPA-MRVPVSSYSA-N	1	2	154.213	0.526	10	30		ACEELO
C#CCC(CC#C)[NH2+][C@H](C)C(=O)OC	308571167	573399706	/nfs/dbraw/zinc/39/97/06/573399706.db2.gz	CABXVHIVURPRKS-SECBINFHSA-N	1	2	193.246	0.553	10	30		ACEELO
C#CCC(CC#C)[NH2+][C@@H](C)C(=O)OC	308571169	573400335	/nfs/dbraw/zinc/40/03/35/573400335.db2.gz	CABXVHIVURPRKS-VIFPVBQESA-N	1	2	193.246	0.553	10	30		ACEELO
CC[C@H](C#N)[NH2+]C[C@H]1[C@@H]2COC[C@H]12	308389307	573424628	/nfs/dbraw/zinc/42/46/28/573424628.db2.gz	YTVRXPPAUWRLFC-KYXWUPHJSA-N	1	2	180.251	0.771	10	30		ACEELO
CC(C)[C@H]1[NH2+]C[C@@H]2C(=O)ON=C21	107223335	573427778	/nfs/dbraw/zinc/42/77/78/573427778.db2.gz	LXQTXVDKNXUXIY-NTSWFWBYSA-N	1	2	168.196	0.143	10	30		ACEELO
CC(C)[C@H]1[NH2+]CC2C(=O)ON=C21	107223335	573427790	/nfs/dbraw/zinc/42/77/90/573427790.db2.gz	LXQTXVDKNXUXIY-NTSWFWBYSA-N	1	2	168.196	0.143	10	30		ACEELO
CC(C)[C@@H]1[NH2+]C[C@H]2C(=O)ON=C12	107223331	573427800	/nfs/dbraw/zinc/42/78/00/573427800.db2.gz	LXQTXVDKNXUXIY-RITPCOANSA-N	1	2	168.196	0.143	10	30		ACEELO
CC(C)[C@@H]1[NH2+]CC2C(=O)ON=C21	107223331	573427804	/nfs/dbraw/zinc/42/78/04/573427804.db2.gz	LXQTXVDKNXUXIY-RITPCOANSA-N	1	2	168.196	0.143	10	30		ACEELO
CC(C)[N@@H+](CC#N)CC[C@H](C)O	133784652	573431442	/nfs/dbraw/zinc/43/14/42/573431442.db2.gz	IJAZLZFKAUEHKB-VIFPVBQESA-N	1	2	170.256	0.991	10	30		ACEELO
CC(C)[N@H+](CC#N)CC[C@H](C)O	133784652	573431445	/nfs/dbraw/zinc/43/14/45/573431445.db2.gz	IJAZLZFKAUEHKB-VIFPVBQESA-N	1	2	170.256	0.991	10	30		ACEELO
N#CC1([NH3+])CC(CF)C1	107263616	573457308	/nfs/dbraw/zinc/45/73/08/573457308.db2.gz	VOQHWWCVQVUYQT-UHFFFAOYSA-N	1	2	128.150	0.587	10	30		ACEELO
CC(C)(C#N)Cn1c[nH+]c(CO)c1	405197238	573457545	/nfs/dbraw/zinc/45/75/45/573457545.db2.gz	OZYXMYAKGAZXAR-UHFFFAOYSA-N	1	2	179.223	0.925	10	30		ACEELO
C[C@H]([NH2+]Cc1cnnn1C)[C@@H](C)C#N	308590931	573457653	/nfs/dbraw/zinc/45/76/53/573457653.db2.gz	KJOCRBUFBLIOGL-YUMQZZPRSA-N	1	2	193.254	0.453	10	30		ACEELO
C[C@@]([NH3+])(C#N)[C@@H](O)c1ccccc1	238408838	573468597	/nfs/dbraw/zinc/46/85/97/573468597.db2.gz	PYCAFNDDFKXSIU-VHSXEESVSA-N	1	2	176.219	0.961	10	30		ACEELO
C[NH+](C)[C@H]1CCNC[C@@H]1C#N	259465603	573469836	/nfs/dbraw/zinc/46/98/36/573469836.db2.gz	ARDZZMMZIGPIIR-YUMQZZPRSA-N	1	2	153.229	0.050	10	30		ACEELO
N#Cc1cc([C@H]([NH3+])c2ccco2)[nH]n1	259462998	573470347	/nfs/dbraw/zinc/47/03/47/573470347.db2.gz	LZVIFTXRPLNLSI-VIFPVBQESA-N	1	2	188.190	0.922	10	30		ACEELO
C[NH+](C)[C@@H]1CCNC[C@@H]1C#N	259465600	573470678	/nfs/dbraw/zinc/47/06/78/573470678.db2.gz	ARDZZMMZIGPIIR-JGVFFNPUSA-N	1	2	153.229	0.050	10	30		ACEELO
Cc1cnc(C[C@@H]([NH3+])C#N)cn1	259465590	573470834	/nfs/dbraw/zinc/47/08/34/573470834.db2.gz	ARAHWTSLCHNHSR-SSDOTTSWSA-N	1	2	162.196	0.178	10	30		ACEELO
C=C[C@@H](CO)[NH2+]Cc1nnc(C)o1	717445524	573473107	/nfs/dbraw/zinc/47/31/07/573473107.db2.gz	DHSKVISXWQHJIM-ZETCQYMHSA-N	1	2	183.211	0.015	10	30		ACEELO
C[NH+](C)[C@@H]1CCNC[C@H]1C#N	259465597	573473389	/nfs/dbraw/zinc/47/33/89/573473389.db2.gz	ARDZZMMZIGPIIR-HTQZYQBOSA-N	1	2	153.229	0.050	10	30		ACEELO
Cc1cnc(C[C@H]([NH3+])C#N)cn1	259465591	573473907	/nfs/dbraw/zinc/47/39/07/573473907.db2.gz	ARAHWTSLCHNHSR-ZETCQYMHSA-N	1	2	162.196	0.178	10	30		ACEELO
Cc1[nH]c2c([nH+]1)CC(C#N)C2	259462701	573474447	/nfs/dbraw/zinc/47/44/47/573474447.db2.gz	AGLARSWZGNAJLG-UHFFFAOYSA-N	1	2	147.181	0.957	10	30		ACEELO
C[C@H]1CCC[C@]1(C#N)[NH2+]CCO	83393543	573479251	/nfs/dbraw/zinc/47/92/51/573479251.db2.gz	WLZLOBAWRQBXSO-DTWKUNHWSA-N	1	2	168.240	0.651	10	30		ACEELO
C[C@@H](C[NH2+]CC(F)F)/C(N)=N/O	147790264	573479286	/nfs/dbraw/zinc/47/92/86/573479286.db2.gz	ARCXUQQURSYZDJ-BYPYZUCNSA-N	1	2	181.186	0.224	10	30		ACEELO
C[C@H]1CCC[C@@]1(C#N)[NH2+]CCO	83393539	573479567	/nfs/dbraw/zinc/47/95/67/573479567.db2.gz	WLZLOBAWRQBXSO-IUCAKERBSA-N	1	2	168.240	0.651	10	30		ACEELO
C[C@H](C#N)OCC[NH2+]Cc1ncon1	308596175	573479871	/nfs/dbraw/zinc/47/98/71/573479871.db2.gz	RXWLRWLJHOECBM-SSDOTTSWSA-N	1	2	196.210	0.088	10	30		ACEELO
C#CC[NH2+]Cc1nnc(CC)n1CC	308599727	573486249	/nfs/dbraw/zinc/48/62/49/573486249.db2.gz	NYQIRIULGPQVFV-UHFFFAOYSA-N	1	2	192.266	0.583	10	30		ACEELO
C[NH+](C)[C@@H](C=O)c1ccc[nH]1	259468378	573486420	/nfs/dbraw/zinc/48/64/20/573486420.db2.gz	KBZFQJHVBWIWMH-QMMMGPOBSA-N	1	2	152.197	0.816	10	30		ACEELO
Cc1nc2c(c[nH+]1)c(N)c(C#N)n2C	259472972	573490762	/nfs/dbraw/zinc/49/07/62/573490762.db2.gz	ZEGXJRGFTGTLEX-UHFFFAOYSA-N	1	2	187.206	0.731	10	30		ACEELO
N#C[C@H]([NH3+])C[C@@H]1CCCOC1	259472310	573491320	/nfs/dbraw/zinc/49/13/20/573491320.db2.gz	BQJTVPRRPQLOGG-JGVFFNPUSA-N	1	2	154.213	0.654	10	30		ACEELO
C[NH2+][C@@]1(C#N)CCCOCC1	83426101	573494072	/nfs/dbraw/zinc/49/40/72/573494072.db2.gz	HVZGNOIZSTZKDC-QMMMGPOBSA-N	1	2	154.213	0.669	10	30		ACEELO
Cc1cncnc1C[C@H]([NH3+])C#N	259472345	573494117	/nfs/dbraw/zinc/49/41/17/573494117.db2.gz	BSJPYFZHJOWVRI-ZETCQYMHSA-N	1	2	162.196	0.178	10	30		ACEELO
N#C[C@@H]([NH3+])C[C@@H]1CCCOC1	259472312	573494174	/nfs/dbraw/zinc/49/41/74/573494174.db2.gz	BQJTVPRRPQLOGG-YUMQZZPRSA-N	1	2	154.213	0.654	10	30		ACEELO
C[C@@]1(F)CC[N@H+](CC=O)C1	259474228	573494307	/nfs/dbraw/zinc/49/43/07/573494307.db2.gz	WVMDULGGXQFFPT-SSDOTTSWSA-N	1	2	145.177	0.619	10	30		ACEELO
C[C@@]1(F)CC[N@@H+](CC=O)C1	259474228	573494312	/nfs/dbraw/zinc/49/43/12/573494312.db2.gz	WVMDULGGXQFFPT-SSDOTTSWSA-N	1	2	145.177	0.619	10	30		ACEELO
C[NH2+][C@]1(C#N)CCCOCC1	83426100	573494554	/nfs/dbraw/zinc/49/45/54/573494554.db2.gz	HVZGNOIZSTZKDC-MRVPVSSYSA-N	1	2	154.213	0.669	10	30		ACEELO
CCO[C@@H](C)C(N)=[NH+]OCCOC	308397858	573500446	/nfs/dbraw/zinc/50/04/46/573500446.db2.gz	FKKSNUNEVKXHEU-ZETCQYMHSA-N	1	2	190.243	0.347	10	30		ACEELO
CN[C@@H](C#N)C[N@H+](C)CCC1CC1	308396269	573509300	/nfs/dbraw/zinc/50/93/00/573509300.db2.gz	DRAZCLBYTKFIHY-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
CN[C@@H](C#N)C[N@@H+](C)CCC1CC1	308396269	573509305	/nfs/dbraw/zinc/50/93/05/573509305.db2.gz	DRAZCLBYTKFIHY-JTQLQIEISA-N	1	2	181.283	0.830	10	30		ACEELO
C[NH2+][C@]1(C#N)CC[C@@H](n2cncn2)C1	86623140	573532254	/nfs/dbraw/zinc/53/22/54/573532254.db2.gz	VSFIEBUSFIRGQT-RKDXNWHRSA-N	1	2	191.238	0.485	10	30		ACEELO
N#Cc1nn(C2CC2)c2c1C[NH2+]C2	257829034	573537456	/nfs/dbraw/zinc/53/74/56/573537456.db2.gz	IQCIVCXZYGSZMS-UHFFFAOYSA-N	1	2	174.207	0.693	10	30		ACEELO
C=C(C)C(=O)[C@@H]1C[N@H+](CC)CCO1	86653759	573536945	/nfs/dbraw/zinc/53/69/45/573536945.db2.gz	GSUCGNAKERYCSV-VIFPVBQESA-N	1	2	183.251	0.852	10	30		ACEELO
C=C(C)C(=O)[C@@H]1C[N@@H+](CC)CCO1	86653759	573536951	/nfs/dbraw/zinc/53/69/51/573536951.db2.gz	GSUCGNAKERYCSV-VIFPVBQESA-N	1	2	183.251	0.852	10	30		ACEELO
COc1[nH]ccc1[C@@H]([NH3+])CC#N	238436515	573546271	/nfs/dbraw/zinc/54/62/71/573546271.db2.gz	JPMMXKUAWWABDU-ZETCQYMHSA-N	1	2	165.196	0.937	10	30		ACEELO
COc1[nH]ccc1[C@H]([NH3+])CC#N	238436704	573546438	/nfs/dbraw/zinc/54/64/38/573546438.db2.gz	JPMMXKUAWWABDU-SSDOTTSWSA-N	1	2	165.196	0.937	10	30		ACEELO
N#C[C@H]([NH3+])Cc1ncc2sccn12	259512585	573565693	/nfs/dbraw/zinc/56/56/93/573565693.db2.gz	AEYCVDNANCYQDH-ZCFIWIBFSA-N	1	2	192.247	0.789	10	30		ACEELO
Cc1ccc([C@@H]([NH3+])C=O)o1	259511485	573568529	/nfs/dbraw/zinc/56/85/29/573568529.db2.gz	VEJDUCONRPLYHS-LURJTMIESA-N	1	2	139.154	0.787	10	30		ACEELO
N#C[C@@H]([NH3+])Cc1ncc2sccn12	259512583	573568624	/nfs/dbraw/zinc/56/86/24/573568624.db2.gz	AEYCVDNANCYQDH-LURJTMIESA-N	1	2	192.247	0.789	10	30		ACEELO
N#CCC[NH+]1CC2(CC2)C1	86681339	573568805	/nfs/dbraw/zinc/56/88/05/573568805.db2.gz	UXFZTOJIWUVKKA-UHFFFAOYSA-N	1	2	136.198	0.996	10	30		ACEELO
C[C@@H]1SCC[C@@H]1[C@H]([NH3+])C#N	259517110	573576953	/nfs/dbraw/zinc/57/69/53/573576953.db2.gz	CRHZLLVACCRSGZ-LYFYHCNISA-N	1	2	156.254	0.979	10	30		ACEELO
C[C@@H]1SCC[C@H]1[C@@H]([NH3+])C#N	259517113	573577437	/nfs/dbraw/zinc/57/74/37/573577437.db2.gz	CRHZLLVACCRSGZ-XVMARJQXSA-N	1	2	156.254	0.979	10	30		ACEELO
Cn1cnc([C@H]2C[C@@H](C#N)CC[NH2+]2)n1	259615389	573584264	/nfs/dbraw/zinc/58/42/64/573584264.db2.gz	GXPXFCNMDPTBTH-JGVFFNPUSA-N	1	2	191.238	0.379	10	30		ACEELO
COC[C@H](C)C[N@H+](C)C[C@H](N)C#N	308402258	573583847	/nfs/dbraw/zinc/58/38/47/573583847.db2.gz	JFVCUHZFWHHGKK-RKDXNWHRSA-N	1	2	185.271	0.052	10	30		ACEELO
COC[C@H](C)C[N@@H+](C)C[C@H](N)C#N	308402258	573583855	/nfs/dbraw/zinc/58/38/55/573583855.db2.gz	JFVCUHZFWHHGKK-RKDXNWHRSA-N	1	2	185.271	0.052	10	30		ACEELO
Cn1cnc([C@@H]2C[C@@H](C#N)CC[NH2+]2)n1	259615397	573585940	/nfs/dbraw/zinc/58/59/40/573585940.db2.gz	GXPXFCNMDPTBTH-YUMQZZPRSA-N	1	2	191.238	0.379	10	30		ACEELO
CC[C@H](C#N)[NH2+]CC1CN(C(C)=O)C1	308631896	573594093	/nfs/dbraw/zinc/59/40/93/573594093.db2.gz	ZGHMFNGOSSRSTH-SNVBAGLBSA-N	1	2	195.266	0.356	10	30		ACEELO
CCCN([NH3+])C[C@@H](C)S	75538254	573602113	/nfs/dbraw/zinc/60/21/13/573602113.db2.gz	XIOGZTAMVKBQKR-ZCFIWIBFSA-N	1	2	148.275	0.890	10	30		ACEELO
CC(C)(C[NH+]1CCOCC1)NCC#N	308647742	573607284	/nfs/dbraw/zinc/60/72/84/573607284.db2.gz	NQPPOCMBFVIOOL-UHFFFAOYSA-N	1	2	197.282	0.210	10	30		ACEELO
N#CCC[N@@H+](CC[C@H](O)CO)C1CC1	308650385	573629045	/nfs/dbraw/zinc/62/90/45/573629045.db2.gz	JUUKCOUXSPGRFP-JTQLQIEISA-N	1	2	198.266	0.108	10	30		ACEELO
N#CCC[N@H+](CC[C@H](O)CO)C1CC1	308650385	573629052	/nfs/dbraw/zinc/62/90/52/573629052.db2.gz	JUUKCOUXSPGRFP-JTQLQIEISA-N	1	2	198.266	0.108	10	30		ACEELO
C[C@H]([NH2+]CCc1nc[nH]n1)[C@@H](C)C#N	308651990	573638599	/nfs/dbraw/zinc/63/85/99/573638599.db2.gz	LEKRKPWOICASAJ-YUMQZZPRSA-N	1	2	193.254	0.485	10	30		ACEELO
C[C@@H](C#N)[C@H]1[NH2+]CCc2c1cnn2C	259538922	573638657	/nfs/dbraw/zinc/63/86/57/573638657.db2.gz	CIHUGRZHZBBIRJ-OIBJUYFYSA-N	1	2	190.250	0.767	10	30		ACEELO
NC(=[NH2+])NC(=O)c1ccc(F)cc1	96746288	573639289	/nfs/dbraw/zinc/63/92/89/573639289.db2.gz	RJIZXNPKKLVWNP-UHFFFAOYSA-N	1	2	181.170	0.239	10	30		ACEELO
Cc1nc(CC[NH2+][C@H](C)CC#N)n[nH]1	308652712	573639332	/nfs/dbraw/zinc/63/93/32/573639332.db2.gz	LVWQBSRJJJJBNM-SSDOTTSWSA-N	1	2	193.254	0.547	10	30		ACEELO
Cc1nnc(CC[NH2+][C@H](C)CC#N)[nH]1	308652712	573639338	/nfs/dbraw/zinc/63/93/38/573639338.db2.gz	LVWQBSRJJJJBNM-SSDOTTSWSA-N	1	2	193.254	0.547	10	30		ACEELO
C[C@@H]1C[C@@H]([NH2+]CCCCC#N)C(=O)O1	308661735	573668561	/nfs/dbraw/zinc/66/85/61/573668561.db2.gz	QGMIVHAJJFNZOW-RKDXNWHRSA-N	1	2	196.250	0.974	10	30		ACEELO
Cc1ccc(C[NH2+]CC=O)o1	258859323	573668733	/nfs/dbraw/zinc/66/87/33/573668733.db2.gz	JTYNEQMHFISOLT-UHFFFAOYSA-N	1	2	153.181	0.877	10	30		ACEELO
C[C@H]1C[C@H]([NH2+]CCCCC#N)C(=O)O1	308661734	573669123	/nfs/dbraw/zinc/66/91/23/573669123.db2.gz	QGMIVHAJJFNZOW-IUCAKERBSA-N	1	2	196.250	0.974	10	30		ACEELO
N#CCc1ccc(=O)n2c1[NH2+]CCC2	259550858	573679372	/nfs/dbraw/zinc/67/93/72/573679372.db2.gz	CXYUZTITIBNPBL-UHFFFAOYSA-N	1	2	189.218	0.730	10	30		ACEELO
O=C[C@H]1[NH2+]CCc2c(O)ccc(F)c21	75707058	573679574	/nfs/dbraw/zinc/67/95/74/573679574.db2.gz	QWONPFUKTGGOHH-MRVPVSSYSA-N	1	2	195.193	0.917	10	30		ACEELO
N#CCc1nonc1C[NH+]1CCCC1	259548668	573679760	/nfs/dbraw/zinc/67/97/60/573679760.db2.gz	DEYMHADMWOKXJE-UHFFFAOYSA-N	1	2	192.222	0.731	10	30		ACEELO
O=CCN1CCc2c[nH+]ccc21	258079574	573679766	/nfs/dbraw/zinc/67/97/66/573679766.db2.gz	IDPRIZSLGHVCQB-UHFFFAOYSA-N	1	2	162.192	0.643	10	30		ACEELO
N#CC[NH2+]CCC1CC1	83894740	573696914	/nfs/dbraw/zinc/69/69/14/573696914.db2.gz	MTLDDTKXLACGHV-UHFFFAOYSA-N	1	2	124.187	0.900	10	30		ACEELO
C[C@H]([NH3+])c1cc(C#N)c(O)cc1O	258086393	573697834	/nfs/dbraw/zinc/69/78/34/573697834.db2.gz	WFFDSYGZVQPNQK-YFKPBYRVSA-N	1	2	178.191	0.989	10	30		ACEELO
Cc1nc(C#N)c2n1CC[NH2+]C2	238483097	573697970	/nfs/dbraw/zinc/69/79/70/573697970.db2.gz	XHCGQIOTFRVEMW-UHFFFAOYSA-N	1	2	162.196	0.166	10	30		ACEELO
c1ccc(NC[C@@H]2CO2)[nH+]c1	238017716	573706684	/nfs/dbraw/zinc/70/66/84/573706684.db2.gz	PLCHTPVEFSQGDT-SSDOTTSWSA-N	1	2	150.181	0.892	10	30		ACEELO
N#C[C@]([NH3+])(COCC(F)F)C1CC1	130785669	573711614	/nfs/dbraw/zinc/71/16/14/573711614.db2.gz	LNVBFPIWUDFHHE-QMMMGPOBSA-N	1	2	190.193	0.899	10	30		ACEELO
CC1(C)C[NH+](CC=O)C1	108280221	573714510	/nfs/dbraw/zinc/71/45/10/573714510.db2.gz	GXHPZPYHXADWHO-UHFFFAOYSA-N	1	2	127.187	0.527	10	30		ACEELO
C[N@@H+]1CCS[C@@H](C#N)C1	259619759	573739322	/nfs/dbraw/zinc/73/93/22/573739322.db2.gz	FFSLEZFHJHXUMR-LURJTMIESA-N	1	2	142.227	0.557	10	30		ACEELO
C[N@H+]1CCS[C@@H](C#N)C1	259619759	573739327	/nfs/dbraw/zinc/73/93/27/573739327.db2.gz	FFSLEZFHJHXUMR-LURJTMIESA-N	1	2	142.227	0.557	10	30		ACEELO
C#CC[C@H](C)NC(=O)Cn1cc[nH+]c1	308703497	573750878	/nfs/dbraw/zinc/75/08/78/573750878.db2.gz	VWPSZDNOIORYRV-VIFPVBQESA-N	1	2	191.234	0.411	10	30		ACEELO
COC(=O)C(C)(C)[C@@H]([NH3+])C#N	143443072	573754378	/nfs/dbraw/zinc/75/43/78/573754378.db2.gz	NZPCOKZCZCBZCV-YFKPBYRVSA-N	1	2	156.185	0.036	10	30		ACEELO
C[N@H+](CCS)CCC#N	87054204	573754934	/nfs/dbraw/zinc/75/49/34/573754934.db2.gz	APFDMNQDXLLPDN-UHFFFAOYSA-N	1	2	144.243	0.762	10	30		ACEELO
C[N@@H+](CCS)CCC#N	87054204	573754937	/nfs/dbraw/zinc/75/49/37/573754937.db2.gz	APFDMNQDXLLPDN-UHFFFAOYSA-N	1	2	144.243	0.762	10	30		ACEELO
COCC[N@H+](CCS)CCC#N	87052443	573756247	/nfs/dbraw/zinc/75/62/47/573756247.db2.gz	DYHRJPBIQIHDMC-UHFFFAOYSA-N	1	2	188.296	0.778	10	30		ACEELO
COCC[N@@H+](CCS)CCC#N	87052443	573756252	/nfs/dbraw/zinc/75/62/52/573756252.db2.gz	DYHRJPBIQIHDMC-UHFFFAOYSA-N	1	2	188.296	0.778	10	30		ACEELO
SC/C=C/C[NH+]1CCOCC1	87054412	573756544	/nfs/dbraw/zinc/75/65/44/573756544.db2.gz	UIYIYMQBIPMBJO-OWOJBTEDSA-N	1	2	173.281	0.805	10	30		ACEELO
CN1CC[NH+](C/C=C/CS)CC1	87054612	573756837	/nfs/dbraw/zinc/75/68/37/573756837.db2.gz	TWRRVSHGGXJMTQ-NSCUHMNNSA-N	1	2	186.324	0.720	10	30		ACEELO
CC[C@H](C#N)NCc1c[nH+]cn1C	308434749	573768316	/nfs/dbraw/zinc/76/83/16/573768316.db2.gz	VMPNJZJVHQRAJS-MRVPVSSYSA-N	1	2	178.239	0.812	10	30		ACEELO
COC1CCC(OC[C@H]([NH3+])C#N)CC1	686250621	573773584	/nfs/dbraw/zinc/77/35/84/573773584.db2.gz	HRDYEJFVBKEURJ-XNWIYYODSA-N	1	2	198.266	0.811	10	30		ACEELO
C[C@@H](C#N)[C@@H]1[NH2+]CCc2nnccc21	259620095	573782054	/nfs/dbraw/zinc/78/20/54/573782054.db2.gz	GUIPDUIISHVDCJ-XVKPBYJWSA-N	1	2	188.234	0.823	10	30		ACEELO
CCO[C@@H](C)C(N)=[NH+]OCCCO	308431554	573782182	/nfs/dbraw/zinc/78/21/82/573782182.db2.gz	UBVMZDQVXSWTPQ-ZETCQYMHSA-N	1	2	190.243	0.083	10	30		ACEELO
C#CC[N@@H+](CC)C[C@H](F)C(=O)OC	308431577	573784035	/nfs/dbraw/zinc/78/40/35/573784035.db2.gz	UCLLFFRDKFZVQN-QMMMGPOBSA-N	1	2	187.214	0.453	10	30		ACEELO
C#CC[N@H+](CC)C[C@H](F)C(=O)OC	308431577	573784051	/nfs/dbraw/zinc/78/40/51/573784051.db2.gz	UCLLFFRDKFZVQN-QMMMGPOBSA-N	1	2	187.214	0.453	10	30		ACEELO
N#C[C@H]([NH3+])Cc1ccc2c(c1)OCO2	258943758	573787750	/nfs/dbraw/zinc/78/77/50/573787750.db2.gz	AGURGKFIUHLALK-MRVPVSSYSA-N	1	2	190.202	0.809	10	30		ACEELO
C=C(C)C[C@H]1[NH2+]CCCOC1=O	238104005	573795723	/nfs/dbraw/zinc/79/57/23/573795723.db2.gz	BYOGIJOQRYCZSI-MRVPVSSYSA-N	1	2	169.224	0.858	10	30		ACEELO
CC#CCO[NH+]=C(N)[C@H](C)OCC	308441477	573796243	/nfs/dbraw/zinc/79/62/43/573796243.db2.gz	ZACPDCBZECMTQQ-QMMMGPOBSA-N	1	2	184.239	0.724	10	30		ACEELO
C#CC[N@@H+](C)[C@H](C(=O)OC)C1CC1	308439040	573803828	/nfs/dbraw/zinc/80/38/28/573803828.db2.gz	YDALEOCNXAODPH-VIFPVBQESA-N	1	2	181.235	0.503	10	30		ACEELO
C#CC[N@H+](C)[C@H](C(=O)OC)C1CC1	308439040	573803832	/nfs/dbraw/zinc/80/38/32/573803832.db2.gz	YDALEOCNXAODPH-VIFPVBQESA-N	1	2	181.235	0.503	10	30		ACEELO
C#CC[N@@H+](C)[C@@H](C(=O)OC)C1CC1	308439039	573805070	/nfs/dbraw/zinc/80/50/70/573805070.db2.gz	YDALEOCNXAODPH-SECBINFHSA-N	1	2	181.235	0.503	10	30		ACEELO
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