smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000161482502	350721844	/nfs/dbraw/zinc/72/18/44/350721844.db2.gz	YNBNBTGGGIVKAZ-NWDGAFQWSA-N	-1	3	262.309	0.702	10	30		CCEEHM
Cn1cnc(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C#N)c1	ZINC000061889837	262405488	/nfs/dbraw/zinc/40/54/88/262405488.db2.gz	IVOBXIDZPZDOSQ-DTWKUNHWSA-N	-1	3	254.315	0.391	10	30		CCEEHM
N#Cc1ncccc1CN1CCN(CC(=O)[O-])CC1	ZINC000061659491	526790391	/nfs/dbraw/zinc/79/03/91/526790391.db2.gz	VYRVVLXETSZXIE-UHFFFAOYSA-N	-1	3	260.297	0.155	10	30		CCEEHM
COC[C@]1(C(=O)[O-])CCCN1C(=O)[C@H](N)CCCC#N	ZINC000692391252	976444681	/nfs/dbraw/zinc/44/46/81/976444681.db2.gz	ZBSFYDXPDQSXQG-MFKMUULPSA-N	-1	3	283.328	0.100	10	30		CCEEHM
Cc1ccc(CN2CC[C@@](O)(C(=O)[O-])C2)cc1C#N	ZINC000706427336	977316129	/nfs/dbraw/zinc/31/61/29/977316129.db2.gz	CQORXRCZCQBNMN-AWEZNQCLSA-N	-1	3	260.293	0.888	10	30		CCEEHM
CN1CCN(CN([O-])C(=O)c2ccc(F)cc2)CC1	ZINC000022593515	171392932	/nfs/dbraw/zinc/39/29/32/171392932.db2.gz	CWQLKDMTAQKSEX-UHFFFAOYSA-N	-1	3	267.304	0.862	10	30		CCEEHM
C=C[C@H](C(=O)[O-])N1CC[C@H](C(=O)OC(C)(C)C)C[C@@H]1N	ZINC000100367051	277909729	/nfs/dbraw/zinc/90/97/29/277909729.db2.gz	BZBBYUIFMBTWEB-HBNTYKKESA-N	-1	3	284.356	0.964	10	30		CCEEHM
N#CCNC(=O)CN1CCCC[C@@H]1CCC(=O)[O-]	ZINC000050925005	526471718	/nfs/dbraw/zinc/47/17/18/526471718.db2.gz	XEHBYULEPWXDBC-SNVBAGLBSA-N	-1	3	253.302	0.345	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NCC1(C(=O)[O-])CCCC1	ZINC000691610133	976374559	/nfs/dbraw/zinc/37/45/59/976374559.db2.gz	YLQJKWDTHKGZBI-SNVBAGLBSA-N	-1	3	267.329	0.769	10	30		CCEEHM
CC#CC[C@@H](CO)NCc1cc(C(=O)[O-])c(C)[nH]1	ZINC000717788811	977919044	/nfs/dbraw/zinc/91/90/44/977919044.db2.gz	XAMAEAXZYOAPBH-JTQLQIEISA-N	-1	3	250.298	0.885	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2[C@H]3COC[C@H]32)s1	ZINC000367212872	232278336	/nfs/dbraw/zinc/27/83/36/232278336.db2.gz	STLZPEFOBKDCAI-OWUUHHOZSA-N	-1	3	284.362	0.790	10	30		CCEEHM
CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=N)N)C(=O)[O-]	ZINC000584641162	359185060	/nfs/dbraw/zinc/18/50/60/359185060.db2.gz	KJNBRRUGLUJWNR-MKMNVTDBSA-N	-1	3	273.289	0.500	10	30		CCEEHM
N#[N+]c1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000096279704	389059033	/nfs/dbraw/zinc/05/90/33/389059033.db2.gz	XAUXLYLODKWGRX-UHFFFAOYSA-O	-1	3	251.243	0.526	10	30		CCEEHM
[N-]=[N+]=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000096279704	389059038	/nfs/dbraw/zinc/05/90/38/389059038.db2.gz	XAUXLYLODKWGRX-UHFFFAOYSA-O	-1	3	251.243	0.526	10	30		CCEEHM
N/C(=N\[O-])c1ccccc1O[C@@H]1CCS(=O)(=O)C1	ZINC000038084900	174094929	/nfs/dbraw/zinc/09/49/29/174094929.db2.gz	PUIUBRKFYCPMNO-MRVPVSSYSA-N	-1	3	270.310	0.347	10	30		CCEEHM
CS(=O)(=O)CCOc1cccc(/C(N)=N/[O-])c1	ZINC000038085678	174097074	/nfs/dbraw/zinc/09/70/74/174097074.db2.gz	MCDVUUWATDGTLW-UHFFFAOYSA-N	-1	3	258.299	0.205	10	30		CCEEHM
CN(CCO)c1ccc([N+](=O)[O-])cc1/C(N)=N/[O-]	ZINC000050440031	522887397	/nfs/dbraw/zinc/88/73/97/522887397.db2.gz	IBQVMTULANSZOY-UHFFFAOYSA-N	-1	3	254.246	0.118	10	30		CCEEHM
CC(C)C[C@@H](CNC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691630536	976378744	/nfs/dbraw/zinc/37/87/44/976378744.db2.gz	DCZRRZAAIXJTTI-WDEREUQCSA-N	-1	3	269.345	0.871	10	30		CCEEHM
C[C@@H]1CN(CC(=O)NCCC#N)C[C@H]1CC(=O)[O-]	ZINC000722673816	978161916	/nfs/dbraw/zinc/16/19/16/978161916.db2.gz	VKXXCAGJNPNEOQ-NXEZZACHSA-N	-1	3	253.302	0.059	10	30		CCEEHM
C=C[C@H](CO)NC(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000717501133	944642282	/nfs/dbraw/zinc/64/22/82/944642282.db2.gz	GEDYWRZHJFBCSP-SNVBAGLBSA-N	-1	3	259.269	0.143	10	30		CCEEHM
C=C[C@H](CO)NC(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000717501133	944642290	/nfs/dbraw/zinc/64/22/90/944642290.db2.gz	GEDYWRZHJFBCSP-SNVBAGLBSA-N	-1	3	259.269	0.143	10	30		CCEEHM
C#CCCCCCN1CCO[C@@](COC)(C(=O)[O-])C1	ZINC000711526485	969054818	/nfs/dbraw/zinc/05/48/18/969054818.db2.gz	CUPBLJFOIGEAKN-AWEZNQCLSA-N	-1	3	269.341	0.982	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NC[C@@H](CC(=O)[O-])C1CC1	ZINC000690535093	976317952	/nfs/dbraw/zinc/31/79/52/976317952.db2.gz	JHLWCXDGXBSEHQ-GHMZBOCLSA-N	-1	3	267.329	0.625	10	30		CCEEHM
N#Cc1ccsc1NC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000035083232	171969789	/nfs/dbraw/zinc/96/97/89/171969789.db2.gz	DFEDYORWLFZYAU-ZETCQYMHSA-N	-1	3	285.350	0.703	10	30		CCEEHM
N/C(=N/[O-])c1c(F)cccc1NC(=O)c1cc[nH]n1	ZINC000062779664	526801974	/nfs/dbraw/zinc/80/19/74/526801974.db2.gz	UEPQDIVAMJMZDK-UHFFFAOYSA-N	-1	3	263.232	0.896	10	30		CCEEHM
CCC[C@@](C)(NC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691543132	976363546	/nfs/dbraw/zinc/36/35/46/976363546.db2.gz	FKXOVVQRSPLOHS-BXKDBHETSA-N	-1	3	255.318	0.767	10	30		CCEEHM
COC(=O)CCN(CC(=O)[O-])Cc1cncc(C#N)c1	ZINC000721607086	955189655	/nfs/dbraw/zinc/18/96/55/955189655.db2.gz	YDDOSAXPLIAKSS-UHFFFAOYSA-N	-1	3	277.280	0.403	10	30		CCEEHM
CCC(C#N)(CC)[N-]S(=O)(=O)[C@H](C)C(=O)OC	ZINC000042537226	174784209	/nfs/dbraw/zinc/78/42/09/174784209.db2.gz	JRAMEIXVAXWXQX-MRVPVSSYSA-N	-1	3	262.331	0.550	10	30		CCEEHM
C[C@H]1NC(=O)CC[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)s1	ZINC000393115404	267243506	/nfs/dbraw/zinc/24/35/06/267243506.db2.gz	YAKJEBBFGJGMHP-APPZFPTMSA-N	-1	3	299.377	0.565	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N[C@H]1CCC[C@H]1C(=O)[O-]	ZINC000691533219	976361328	/nfs/dbraw/zinc/36/13/28/976361328.db2.gz	XASKKRXUQHULCM-VWYCJHECSA-N	-1	3	267.329	0.767	10	30		CCEEHM
CC(C)[C@H](NC(=O)[C@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574103	976369760	/nfs/dbraw/zinc/36/97/60/976369760.db2.gz	FVUOGRYHCGUTCQ-ZJUUUORDSA-N	-1	3	255.318	0.623	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N[C@H](CC(F)(F)F)C(=O)[O-]	ZINC000691543252	976363189	/nfs/dbraw/zinc/36/31/89/976363189.db2.gz	FVQCPVCUMRPXBJ-NKWVEPMBSA-N	-1	3	281.234	0.529	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-]	ZINC000691579988	976371292	/nfs/dbraw/zinc/37/12/92/976371292.db2.gz	JCESIPKIAVXXPV-USZNOCQGSA-N	-1	3	279.340	0.719	10	30		CCEEHM
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)[C@H](N)CCCC#N	ZINC000691606196	976375597	/nfs/dbraw/zinc/37/55/97/976375597.db2.gz	AKKQOQYKKQORQM-GMTAPVOTSA-N	-1	3	267.329	0.719	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N1CCO[C@@H](CC(=O)[O-])C1	ZINC000691633955	976378597	/nfs/dbraw/zinc/37/85/97/976378597.db2.gz	ZFBAACGUFJWRCR-QWRGUYRKSA-N	-1	3	283.328	0.100	10	30		CCEEHM
C=CCN(CC=C)C(=O)CN(CC)CCC(=O)[O-]	ZINC000038024964	174009516	/nfs/dbraw/zinc/00/95/16/174009516.db2.gz	USARRWJUXBIWOP-UHFFFAOYSA-N	-1	3	254.330	0.984	10	30		CCEEHM
Cc1nc(S(=O)(=O)[N-][C@@H]2CCC[C@@H]2C#N)cn1C	ZINC000061889827	262405503	/nfs/dbraw/zinc/40/55/03/262405503.db2.gz	DGQNTDLTQQRRIF-NXEZZACHSA-N	-1	3	268.342	0.699	10	30		CCEEHM
C#CCN(C)CCCNC(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000693017862	976567163	/nfs/dbraw/zinc/56/71/63/976567163.db2.gz	PMIUYQKSQGSSFG-TXEJJXNPSA-N	-1	3	281.356	0.446	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N[C@H](CC(=O)[O-])C1CC1	ZINC000709458365	977459501	/nfs/dbraw/zinc/45/95/01/977459501.db2.gz	NPDILSCBIVKLIL-WDEREUQCSA-N	-1	3	267.329	0.767	10	30		CCEEHM
CN(C)c1ccc(C(=O)NCCCC(=O)N[O-])cc1	ZINC000003872979	347986432	/nfs/dbraw/zinc/98/64/32/347986432.db2.gz	NEKDWIFWVZMRCZ-UHFFFAOYSA-N	-1	3	265.313	0.768	10	30		CCEEHM
Cc1nc(S(=O)(=O)[N-][C@H]2CCC[C@H]2C#N)cn1C	ZINC000061889830	388937912	/nfs/dbraw/zinc/93/79/12/388937912.db2.gz	DGQNTDLTQQRRIF-UWVGGRQHSA-N	-1	3	268.342	0.699	10	30		CCEEHM
N#CC1(CS(=O)(=O)[N-][C@@H]2CCCNC2=O)CCCCC1	ZINC000408310689	389841503	/nfs/dbraw/zinc/84/15/03/389841503.db2.gz	TYXBOUQIMUMPLP-LLVKDONJSA-N	-1	3	299.396	0.658	10	30		CCEEHM
CCN1CC[C@@H]([N-]S(=O)(=O)c2cccnc2C#N)C1	ZINC000390119136	262130948	/nfs/dbraw/zinc/13/09/48/262130948.db2.gz	DXENGTXTCCPPSL-SNVBAGLBSA-N	-1	3	280.353	0.326	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NC[C@H](CC(=O)[O-])C1CC1	ZINC000690535098	976317640	/nfs/dbraw/zinc/31/76/40/976317640.db2.gz	JHLWCXDGXBSEHQ-QWRGUYRKSA-N	-1	3	267.329	0.625	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-]	ZINC000691579990	976371656	/nfs/dbraw/zinc/37/16/56/976371656.db2.gz	JCESIPKIAVXXPV-WHOHXGKFSA-N	-1	3	279.340	0.719	10	30		CCEEHM
CN(C(=O)[C@H](N)CCCCC#N)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000693033344	976573640	/nfs/dbraw/zinc/57/36/40/976573640.db2.gz	JNWKHPZRVBXBLA-OUAUKWLOSA-N	-1	3	267.329	0.719	10	30		CCEEHM
COC[C@@](C)(NC(=O)[C@H](N)CCCCC#N)C(=O)[O-]	ZINC000691594790	976373621	/nfs/dbraw/zinc/37/36/21/976373621.db2.gz	WNICPLJEUSVACB-BXKDBHETSA-N	-1	3	271.317	0.004	10	30		CCEEHM
CC#CC[C@H](CO)NCc1cc(C(=O)[O-])c(C)n1C	ZINC000717822936	977921518	/nfs/dbraw/zinc/92/15/18/977921518.db2.gz	NGCQQFZYTIUEKU-LLVKDONJSA-N	-1	3	264.325	0.896	10	30		CCEEHM
C=CC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000161482251	350722495	/nfs/dbraw/zinc/72/24/95/350722495.db2.gz	YNBNBTGGGIVKAZ-VXGBXAGGSA-N	-1	3	262.309	0.702	10	30		CCEEHM
Cn1cnc(S(=O)(=O)[N-][C@H]2CCC[C@@H]2C#N)c1	ZINC000061889836	388938244	/nfs/dbraw/zinc/93/82/44/388938244.db2.gz	IVOBXIDZPZDOSQ-BDAKNGLRSA-N	-1	3	254.315	0.391	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCC[C@@H]1C#N	ZINC000236417191	268329866	/nfs/dbraw/zinc/32/98/66/268329866.db2.gz	WPRLHLRPMOGGFN-NXEZZACHSA-N	-1	3	276.321	0.924	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C1CC1	ZINC000709458362	977458936	/nfs/dbraw/zinc/45/89/36/977458936.db2.gz	NPDILSCBIVKLIL-QWRGUYRKSA-N	-1	3	267.329	0.767	10	30		CCEEHM
N/C(CS(=O)(=O)c1ccc2c(c1)OCCCO2)=N\[O-]	ZINC000039286969	348228840	/nfs/dbraw/zinc/22/88/40/348228840.db2.gz	WZLOWGVIHDDWBE-UHFFFAOYSA-N	-1	3	286.309	0.368	10	30		CCEEHM
C=CC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000161482113	350722297	/nfs/dbraw/zinc/72/22/97/350722297.db2.gz	YNBNBTGGGIVKAZ-NEPJUHHUSA-N	-1	3	262.309	0.702	10	30		CCEEHM
COCCCS(=O)(=O)[N-]c1ncc(C#CCN)s1	ZINC000071237508	176093745	/nfs/dbraw/zinc/09/37/45/176093745.db2.gz	WYRVRKAFSYPWJC-UHFFFAOYSA-N	-1	3	289.382	0.232	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)N1CCC(C(=O)[O-])CC1	ZINC000709426808	977457794	/nfs/dbraw/zinc/45/77/94/977457794.db2.gz	IDVHQNBNAOFDQU-SNVBAGLBSA-N	-1	3	253.302	0.331	10	30		CCEEHM
C[C@](NC(=O)[C@H](N)CCCC#N)(C(=O)[O-])C1CC1	ZINC000691614407	976377028	/nfs/dbraw/zinc/37/70/28/976377028.db2.gz	NWOAJWJUCLZTII-BXKDBHETSA-N	-1	3	253.302	0.377	10	30		CCEEHM
C#C[C@@H](C)Oc1[n-]c(=NN)ncc1Br	ZINC000235235358	352181126	/nfs/dbraw/zinc/18/11/26/352181126.db2.gz	IOGQRVLDYRSGRT-RXMQYKEDSA-N	-1	3	257.091	0.925	10	30		CCEEHM
C#C[C@@H](C)Oc1nc(=NN)[n-]cc1Br	ZINC000235235358	352181127	/nfs/dbraw/zinc/18/11/27/352181127.db2.gz	IOGQRVLDYRSGRT-RXMQYKEDSA-N	-1	3	257.091	0.925	10	30		CCEEHM
N#Cc1ccc(NC(=O)CSC[C@H](N)C(=O)[O-])cc1	ZINC000035082851	171967841	/nfs/dbraw/zinc/96/78/41/171967841.db2.gz	UAWZTUIWVXRMFM-JTQLQIEISA-N	-1	3	279.321	0.642	10	30		CCEEHM
CC(C)CNC(=O)COc1ccccc1/C(N)=N/[O-]	ZINC000037338332	173139458	/nfs/dbraw/zinc/13/94/58/173139458.db2.gz	KKJQPOLJVQWXQQ-UHFFFAOYSA-N	-1	3	265.313	0.932	10	30		CCEEHM
C=CCN([C@H]1CCN(CC(=O)[O-])C1=O)C(C)(C)C	ZINC000694804537	954795159	/nfs/dbraw/zinc/79/51/59/954795159.db2.gz	SJTZDAKMVPEEDJ-JTQLQIEISA-N	-1	3	254.330	0.958	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NC[C@H](CC(=O)[O-])C1CC1	ZINC000690535657	976317548	/nfs/dbraw/zinc/31/75/48/976317548.db2.gz	JHLWCXDGXBSEHQ-WDEREUQCSA-N	-1	3	267.329	0.625	10	30		CCEEHM
C=CCNc1[n-]cnc(=NN2CCN(C)CC2)c1[N+](=O)[O-]	ZINC000040598640	174349743	/nfs/dbraw/zinc/34/97/43/174349743.db2.gz	XGLDLCNPXGLYMY-UHFFFAOYSA-N	-1	3	293.331	0.557	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)NC1(C(=O)[O-])CCCC1	ZINC000691530789	976361243	/nfs/dbraw/zinc/36/12/43/976361243.db2.gz	DGPIRDCEKRTRQW-SNVBAGLBSA-N	-1	3	267.329	0.911	10	30		CCEEHM
COC[C@]1(C(=O)[O-])CCCN1C(=O)[C@@H](N)CCCC#N	ZINC000692391248	976444584	/nfs/dbraw/zinc/44/45/84/976444584.db2.gz	ZBSFYDXPDQSXQG-GWCFXTLKSA-N	-1	3	283.328	0.100	10	30		CCEEHM
COc1cc(CN2CC[C@@](O)(C(=O)[O-])C2)ccc1C#N	ZINC000706435754	977318252	/nfs/dbraw/zinc/31/82/52/977318252.db2.gz	QKRGLJXLGAZSEE-AWEZNQCLSA-N	-1	3	276.292	0.588	10	30		CCEEHM
CC#CC[C@H](CO)NCc1cc(C(=O)[O-])c(C)[nH]1	ZINC000717788813	977918837	/nfs/dbraw/zinc/91/88/37/977918837.db2.gz	XAMAEAXZYOAPBH-SNVBAGLBSA-N	-1	3	250.298	0.885	10	30		CCEEHM
CN1CCOC[C@H]1C(=O)NCc1n[n-]c(C(F)(F)F)n1	ZINC000329037853	529780966	/nfs/dbraw/zinc/78/09/66/529780966.db2.gz	NJSSXXYSFZPYDG-LURJTMIESA-N	-1	3	293.249	0.611	10	30		CCEEHM
CN1CCOC[C@H]1C(=O)NCc1nnc(C(F)(F)F)[n-]1	ZINC000329037853	529780967	/nfs/dbraw/zinc/78/09/67/529780967.db2.gz	NJSSXXYSFZPYDG-LURJTMIESA-N	-1	3	293.249	0.611	10	30		CCEEHM
CN1CCOC[C@H]1C(=O)NCc1nc(C(F)(F)F)n[n-]1	ZINC000329037853	529780968	/nfs/dbraw/zinc/78/09/68/529780968.db2.gz	NJSSXXYSFZPYDG-LURJTMIESA-N	-1	3	293.249	0.611	10	30		CCEEHM
CN1C[C@H](C[N-]S(=O)(=O)c2ccc(C#N)s2)CC1=O	ZINC000619548504	366279285	/nfs/dbraw/zinc/27/92/85/366279285.db2.gz	LEMRJAAJLQVWKZ-QMMMGPOBSA-N	-1	3	299.377	0.376	10	30		CCEEHM
C=CCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O	ZINC000009830149	170386292	/nfs/dbraw/zinc/38/62/92/170386292.db2.gz	YJXRGAFSPLATST-UHFFFAOYSA-N	-1	3	259.265	0.624	10	30		CCEEHM
C[C@H](C[C@@H]1CCCO1)NC(=O)c1cn(C)c(=O)[n-]c1=O	ZINC000328714036	545018760	/nfs/dbraw/zinc/01/87/60/545018760.db2.gz	SGDGHDMZHMGAEQ-BDAKNGLRSA-N	-1	3	281.312	0.748	10	30		CCEEHM
CC[C@@](C)(NC(=O)[C@@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574425	976369227	/nfs/dbraw/zinc/36/92/27/976369227.db2.gz	GKDVKYSRTOGHPY-JOYOIKCWSA-N	-1	3	255.318	0.767	10	30		CCEEHM
CC(=O)O[C@@H]1CO[C@@H]([S-])[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000145185122	350464808	/nfs/dbraw/zinc/46/48/08/350464808.db2.gz	XACUQSZBPMZEPE-YTWAJWBKSA-N	-1	3	292.309	0.068	10	30		CCEEHM
N#Cc1ccccc1NC(=O)CNCCCC(=O)[O-]	ZINC000035415677	172190258	/nfs/dbraw/zinc/19/02/58/172190258.db2.gz	BAWDVQXUTINILN-UHFFFAOYSA-N	-1	3	261.281	0.951	10	30		CCEEHM
C[C@@H]1NC(=O)CC[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)s1	ZINC000393115405	267096152	/nfs/dbraw/zinc/09/61/52/267096152.db2.gz	YAKJEBBFGJGMHP-CBAPKCEASA-N	-1	3	299.377	0.565	10	30		CCEEHM
C[C@](NC(=O)[C@@H](N)CCCC#N)(C(=O)[O-])C1CC1	ZINC000691614410	976376606	/nfs/dbraw/zinc/37/66/06/976376606.db2.gz	NWOAJWJUCLZTII-JOYOIKCWSA-N	-1	3	253.302	0.377	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)NC1(CC(=O)[O-])CCC1	ZINC000691641173	976381271	/nfs/dbraw/zinc/38/12/71/976381271.db2.gz	TWEKXUZTNRHMEL-SNVBAGLBSA-N	-1	3	267.329	0.911	10	30		CCEEHM
C=C[C@H](C(=O)[O-])N1C[C@@H](CO)[C@H](C(F)(F)F)C1	ZINC000710083610	977478997	/nfs/dbraw/zinc/47/89/97/977478997.db2.gz	HJTKFYMIPQMBOR-XLPZGREQSA-N	-1	3	253.220	0.728	10	30		CCEEHM
N#Cc1cc(S(=O)(=O)[N-]CC(F)(F)CN)ccc1F	ZINC000162639933	389421903	/nfs/dbraw/zinc/42/19/03/389421903.db2.gz	LWTPZSDWDNLEAW-UHFFFAOYSA-N	-1	3	293.270	0.570	10	30		CCEEHM
C/C(=N\[O-])c1ccc(O[C@@H](C)C(=O)NC(N)=O)cc1	ZINC000020422000	171188485	/nfs/dbraw/zinc/18/84/85/171188485.db2.gz	WAMQYIQEXLPDLH-CUXJQWCSSA-N	-1	3	265.269	0.847	10	30		CCEEHM
C=CC[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F	ZINC000035354027	172145011	/nfs/dbraw/zinc/14/50/11/172145011.db2.gz	UMWXHFAPRFAMTE-UHFFFAOYSA-N	-1	3	293.341	0.694	10	30		CCEEHM
C[C@H]1OCC[C@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000235606767	352185439	/nfs/dbraw/zinc/18/54/39/352185439.db2.gz	IBPAOOCWMILYJO-RKDXNWHRSA-N	-1	3	267.310	0.409	10	30		CCEEHM
CCn1cnc(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C#N)c1	ZINC000081685129	260184562	/nfs/dbraw/zinc/18/45/62/260184562.db2.gz	MYHHFNISUOVAOI-VHSXEESVSA-N	-1	3	268.342	0.874	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)NC1(CC(=O)[O-])CCC1	ZINC000691641172	976381320	/nfs/dbraw/zinc/38/13/20/976381320.db2.gz	TWEKXUZTNRHMEL-JTQLQIEISA-N	-1	3	267.329	0.911	10	30		CCEEHM
C[C@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000235594136	352185411	/nfs/dbraw/zinc/18/54/11/352185411.db2.gz	IBPAOOCWMILYJO-BDAKNGLRSA-N	-1	3	267.310	0.409	10	30		CCEEHM
N#CCc1ccc(NC(=O)CNCCC(=O)[O-])cc1	ZINC000035386281	172168233	/nfs/dbraw/zinc/16/82/33/172168233.db2.gz	ULZQACKFCSKXCL-UHFFFAOYSA-N	-1	3	261.281	0.755	10	30		CCEEHM
CC(C)C[C@H](CNC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691630532	976379168	/nfs/dbraw/zinc/37/91/68/976379168.db2.gz	DCZRRZAAIXJTTI-MNOVXSKESA-N	-1	3	269.345	0.871	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCC[C@@H](O)C1	ZINC000617465850	365643594	/nfs/dbraw/zinc/64/35/94/365643594.db2.gz	RLFMAIMYEHCGOK-NXEZZACHSA-N	-1	3	281.337	0.535	10	30		CCEEHM
CS(=O)(=O)CCOc1ccccc1/C(N)=N/[O-]	ZINC000038085681	174096712	/nfs/dbraw/zinc/09/67/12/174096712.db2.gz	WGRXQLNZNPZHFC-UHFFFAOYSA-N	-1	3	258.299	0.205	10	30		CCEEHM
COC(=O)[C@@H](C)S(=O)(=O)[N-]C1(C#N)CCCC1	ZINC000042537203	174784224	/nfs/dbraw/zinc/78/42/24/174784224.db2.gz	NPYPHCRCZVGVEN-MRVPVSSYSA-N	-1	3	260.315	0.304	10	30		CCEEHM
N/C(=N/[O-])c1ccc(OCCCO)c([N+](=O)[O-])c1	ZINC000050441700	526803739	/nfs/dbraw/zinc/80/37/39/526803739.db2.gz	NFIYRNHTABWUKU-UHFFFAOYSA-N	-1	3	255.230	0.451	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NCC1(C(=O)[O-])CCCC1	ZINC000691610131	976375563	/nfs/dbraw/zinc/37/55/63/976375563.db2.gz	YLQJKWDTHKGZBI-JTQLQIEISA-N	-1	3	267.329	0.769	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N1CCCC[C@@H]1C(=O)[O-]	ZINC000691612798	976375716	/nfs/dbraw/zinc/37/57/16/976375716.db2.gz	CZGJSIPHJWUIRS-VHSXEESVSA-N	-1	3	253.302	0.473	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NC1(C(=O)[O-])CCCCC1	ZINC000691609500	976376076	/nfs/dbraw/zinc/37/60/76/976376076.db2.gz	URMIWKHNOFVSQF-SNVBAGLBSA-N	-1	3	267.329	0.911	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C1CC1	ZINC000709458361	977459579	/nfs/dbraw/zinc/45/95/79/977459579.db2.gz	NPDILSCBIVKLIL-MNOVXSKESA-N	-1	3	267.329	0.767	10	30		CCEEHM
N[C@H]1Cc2c(cnn2Cc2ccccc2)N([O-])C1=O	ZINC000095601382	185015347	/nfs/dbraw/zinc/01/53/47/185015347.db2.gz	JSUNNGBBQVPPTM-JTQLQIEISA-N	-1	3	258.281	0.537	10	30		CCEEHM
Cc1cc(N2CCC[C@@]3(C2)NC(=O)[N-]C3=O)c(C#N)c(C)n1	ZINC000302859028	389079433	/nfs/dbraw/zinc/07/94/33/389079433.db2.gz	NVJMMKGGAOOEEJ-HNNXBMFYSA-N	-1	3	299.334	0.749	10	30		CCEEHM
CN(CCC#N)C(=O)CN1CCCC[C@H]1CC(=O)[O-]	ZINC000038027775	174013759	/nfs/dbraw/zinc/01/37/59/174013759.db2.gz	DXWFIURFRYEPCR-NSHDSACASA-N	-1	3	267.329	0.688	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-]C2CC(CO)C2)s1	ZINC000595400748	360519525	/nfs/dbraw/zinc/51/95/25/360519525.db2.gz	JGNTVWMPNQDBPZ-UHFFFAOYSA-N	-1	3	272.351	0.669	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCNC2=O)s1	ZINC000230339157	268205152	/nfs/dbraw/zinc/20/51/52/268205152.db2.gz	VLMPRABQVKMUIQ-MRVPVSSYSA-N	-1	3	285.350	0.177	10	30		CCEEHM
CS(=O)(=O)CCS(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000063142934	525130445	/nfs/dbraw/zinc/13/04/45/525130445.db2.gz	MXCPWZFPMNQSKW-UHFFFAOYSA-N	-1	3	288.350	0.345	10	30		CCEEHM
CCN(CC)c1ccc(C=[NH+][N-]c2nncn2N)c([O-])c1	ZINC000249811321	649752904	/nfs/dbraw/zinc/75/29/04/649752904.db2.gz	HDWGFAGIYVYUCK-UHFFFAOYSA-N	-1	3	289.343	0.990	10	30		CCEEHM
COC[C@](C)(NC(=O)[C@H](N)CCCCC#N)C(=O)[O-]	ZINC000691594796	976373834	/nfs/dbraw/zinc/37/38/34/976373834.db2.gz	WNICPLJEUSVACB-SKDRFNHKSA-N	-1	3	271.317	0.004	10	30		CCEEHM
CN1C[C@@H](C[N-]S(=O)(=O)c2ccc(C#N)s2)CC1=O	ZINC000619548503	366279258	/nfs/dbraw/zinc/27/92/58/366279258.db2.gz	LEMRJAAJLQVWKZ-MRVPVSSYSA-N	-1	3	299.377	0.376	10	30		CCEEHM
CN(C(=O)CSC[C@H](N)C(=O)[O-])C1(C#N)CCCCC1	ZINC000035083694	171970535	/nfs/dbraw/zinc/97/05/35/171970535.db2.gz	KKDUNBXSROKZDZ-JTQLQIEISA-N	-1	3	299.396	0.816	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000693356396	976600709	/nfs/dbraw/zinc/60/07/09/976600709.db2.gz	VSZREEOTXCZNGG-KXUCPTDWSA-N	-1	3	253.302	0.377	10	30		CCEEHM
C#CCNCC(=O)N[C@@H](CC(=O)[O-])C1CCCC1	ZINC000718282477	977962080	/nfs/dbraw/zinc/96/20/80/977962080.db2.gz	BIEOJOVOBVRYET-NSHDSACASA-N	-1	3	252.314	0.359	10	30		CCEEHM
N#Cc1cncc(CN2CCN(CC(=O)[O-])CC2)c1	ZINC000721595100	978120915	/nfs/dbraw/zinc/12/09/15/978120915.db2.gz	TVXBJNCZXKYJQM-UHFFFAOYSA-N	-1	3	260.297	0.155	10	30		CCEEHM
C#C[C@H](C)Oc1[n-]c(=NN)ncc1Br	ZINC000235535725	352185238	/nfs/dbraw/zinc/18/52/38/352185238.db2.gz	IOGQRVLDYRSGRT-YFKPBYRVSA-N	-1	3	257.091	0.925	10	30		CCEEHM
C#C[C@H](C)Oc1nc(=NN)[n-]cc1Br	ZINC000235535725	352185240	/nfs/dbraw/zinc/18/52/40/352185240.db2.gz	IOGQRVLDYRSGRT-YFKPBYRVSA-N	-1	3	257.091	0.925	10	30		CCEEHM
NCC#Cc1ccc(C[N-]S(=O)(=O)C(F)F)cc1	ZINC000049587649	527150610	/nfs/dbraw/zinc/15/06/10/527150610.db2.gz	PAIXGJZPAKBROD-UHFFFAOYSA-N	-1	3	274.292	0.639	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-]CC1CC(O)C1	ZINC000236478676	284956698	/nfs/dbraw/zinc/95/66/98/284956698.db2.gz	LATWJRHSBOJSIZ-UHFFFAOYSA-N	-1	3	267.310	0.002	10	30		CCEEHM
COC(=O)CCC[N-]S(=O)(=O)c1ccc(C#N)s1	ZINC000450980061	533393812	/nfs/dbraw/zinc/39/38/12/533393812.db2.gz	CWFHGLFKNFSRRR-UHFFFAOYSA-N	-1	3	288.350	0.851	10	30		CCEEHM
C#CCNC(=O)[C@@H](C)N1CCCC[C@@H]1CC(=O)[O-]	ZINC000038028064	174015647	/nfs/dbraw/zinc/01/56/47/174015647.db2.gz	OLUYNCXPNCQJCV-GHMZBOCLSA-N	-1	3	252.314	0.454	10	30		CCEEHM
COCCCS(=O)(=O)[N-]c1cccc(C#CCN)n1	ZINC000071237555	176093968	/nfs/dbraw/zinc/09/39/68/176093968.db2.gz	MXZKJHNEDKVJSR-UHFFFAOYSA-N	-1	3	283.353	0.170	10	30		CCEEHM
COC(=O)C(C#N)=N[N-]c1ccc(C(=O)OC)cc1	ZINC000059449501	522740923	/nfs/dbraw/zinc/74/09/23/522740923.db2.gz	QIOMIEUSNWMXRR-GDNBJRDFSA-N	-1	3	261.237	0.938	10	30		CCEEHM
C=CCN(CC(=O)[O-])C(=O)NC[C@@H]1CCCN1C	ZINC000225867761	636958902	/nfs/dbraw/zinc/95/89/02/636958902.db2.gz	RFDKMEFHQHXGAW-JTQLQIEISA-N	-1	3	255.318	0.363	10	30		CCEEHM
COc1cc(CN2CC[C@](O)(C(=O)[O-])C2)ccc1C#N	ZINC000706435756	977318203	/nfs/dbraw/zinc/31/82/03/977318203.db2.gz	QKRGLJXLGAZSEE-CQSZACIVSA-N	-1	3	276.292	0.588	10	30		CCEEHM
N#Cc1cccc(NC(=O)CNCCCC(=O)[O-])c1	ZINC000035415667	172190197	/nfs/dbraw/zinc/19/01/97/172190197.db2.gz	ARZWGEPSXCULRV-UHFFFAOYSA-N	-1	3	261.281	0.951	10	30		CCEEHM
COCC(COC)S(=O)(=O)[N-][C@H]1CCC[C@H]1C#N	ZINC000603303510	363055619	/nfs/dbraw/zinc/05/56/19/363055619.db2.gz	MIMCJQRRWRYHOD-ONGXEEELSA-N	-1	3	276.358	0.259	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCOC[C@@H]2O)s1	ZINC000599493243	361721388	/nfs/dbraw/zinc/72/13/88/361721388.db2.gz	MEYORYWAUFMCOY-BDAKNGLRSA-N	-1	3	288.350	0.048	10	30		CCEEHM
N#CC1(NC(=O)CSC[C@H](N)C(=O)[O-])CCCCCC1	ZINC000035185193	172038655	/nfs/dbraw/zinc/03/86/55/172038655.db2.gz	XMMBCJYVQBPJJH-JTQLQIEISA-N	-1	3	299.396	0.864	10	30		CCEEHM
CCS(=O)(=O)CCOc1ccccc1/C(N)=N/[O-]	ZINC000038085823	174096965	/nfs/dbraw/zinc/09/69/65/174096965.db2.gz	XXLOUKKPVKTHPH-UHFFFAOYSA-N	-1	3	272.326	0.595	10	30		CCEEHM
C[C@@H](CC#N)NC(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000701324299	944640584	/nfs/dbraw/zinc/64/05/84/944640584.db2.gz	JWMSVLNEVOJEGS-QMMMGPOBSA-N	-1	3	256.269	0.899	10	30		CCEEHM
C[C@@H](CC#N)NC(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000701324299	944640589	/nfs/dbraw/zinc/64/05/89/944640589.db2.gz	JWMSVLNEVOJEGS-QMMMGPOBSA-N	-1	3	256.269	0.899	10	30		CCEEHM
COC[C@](C)(NC(=O)[C@@H](N)CCCCC#N)C(=O)[O-]	ZINC000691594791	976373812	/nfs/dbraw/zinc/37/38/12/976373812.db2.gz	WNICPLJEUSVACB-CABZTGNLSA-N	-1	3	271.317	0.004	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NCC1(C(=O)[O-])CCOCC1	ZINC000691614760	976377281	/nfs/dbraw/zinc/37/72/81/976377281.db2.gz	PLELLGYHAKUJQU-JTQLQIEISA-N	-1	3	283.328	0.005	10	30		CCEEHM
C=CCN(C(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)COC	ZINC000691846343	976385739	/nfs/dbraw/zinc/38/57/39/976385739.db2.gz	XDFIXNMGBBTLQM-UWVGGRQHSA-N	-1	3	258.318	0.228	10	30		CCEEHM
C=CCN(C(=O)[C@H](N)CCC(=O)[O-])[C@H](C)COC	ZINC000691846341	976385764	/nfs/dbraw/zinc/38/57/64/976385764.db2.gz	XDFIXNMGBBTLQM-NXEZZACHSA-N	-1	3	258.318	0.228	10	30		CCEEHM
CN(C(=O)[C@@H](N)CCCCC#N)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000693033342	976572447	/nfs/dbraw/zinc/57/24/47/976572447.db2.gz	JNWKHPZRVBXBLA-AXFHLTTASA-N	-1	3	267.329	0.719	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCC[C@H](O)C1	ZINC000617465851	365643896	/nfs/dbraw/zinc/64/38/96/365643896.db2.gz	RLFMAIMYEHCGOK-UWVGGRQHSA-N	-1	3	281.337	0.535	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-]C[C@H]1CCCC[C@H]1O	ZINC000236520608	352196338	/nfs/dbraw/zinc/19/63/38/352196338.db2.gz	WMKNFVUAKFXQTL-ZYHUDNBSSA-N	-1	3	295.364	0.783	10	30		CCEEHM
N#CC1(NC(=O)CSC[C@H](N)C(=O)[O-])CCCCC1	ZINC000035083043	171968719	/nfs/dbraw/zinc/96/87/19/171968719.db2.gz	YLRQMGYDEIVMPP-VIFPVBQESA-N	-1	3	285.369	0.474	10	30		CCEEHM
C[C@@H]1NC(=O)CC[C@H]1[N-]S(=O)(=O)c1ccc(C#N)s1	ZINC000393115407	267096925	/nfs/dbraw/zinc/09/69/25/267096925.db2.gz	YAKJEBBFGJGMHP-IONNQARKSA-N	-1	3	299.377	0.565	10	30		CCEEHM
C#CCCCCCN1CCO[C@](COC)(C(=O)[O-])C1	ZINC000711526487	969053717	/nfs/dbraw/zinc/05/37/17/969053717.db2.gz	CUPBLJFOIGEAKN-CQSZACIVSA-N	-1	3	269.341	0.982	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000691531606	976361700	/nfs/dbraw/zinc/36/17/00/976361700.db2.gz	MVAKYRRSSYJGEP-QWRGUYRKSA-N	-1	3	267.329	0.721	10	30		CCEEHM
CC(C)[C@H](NC(=O)[C@@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574098	976369316	/nfs/dbraw/zinc/36/93/16/976369316.db2.gz	FVUOGRYHCGUTCQ-UWVGGRQHSA-N	-1	3	255.318	0.623	10	30		CCEEHM
Cn1c(-c2ccc([O-])cc2)c(C#N)c(=O)n(C)c1=O	ZINC000005748840	348003549	/nfs/dbraw/zinc/00/35/49/348003549.db2.gz	PBKJMKREXVCNDW-UHFFFAOYSA-N	-1	3	257.249	0.328	10	30		CCEEHM
CC(C)CCN(CCC#N)C(=O)CC[C@@H]1NC(=O)[N-]C1=O	ZINC000103440824	389077863	/nfs/dbraw/zinc/07/78/63/389077863.db2.gz	QMEUZFBGAMFFIQ-NSHDSACASA-N	-1	3	294.355	0.763	10	30		CCEEHM
CCN(CC(=O)N(C)CCC#N)C[C@H](C)C(=O)[O-]	ZINC000061220701	520301827	/nfs/dbraw/zinc/30/18/27/520301827.db2.gz	NTAWSWHIUPJCEZ-JTQLQIEISA-N	-1	3	255.318	0.401	10	30		CCEEHM
Cc1ccc(CN2CC[C@](O)(C(=O)[O-])C2)cc1C#N	ZINC000706427339	977316093	/nfs/dbraw/zinc/31/60/93/977316093.db2.gz	CQORXRCZCQBNMN-CQSZACIVSA-N	-1	3	260.293	0.888	10	30		CCEEHM
CC(=NNC(=N)c1nonc1N)c1ccc(O)cc1[O-]	ZINC000103563474	185849763	/nfs/dbraw/zinc/84/97/63/185849763.db2.gz	VZXNNOUPRAHPPQ-LHHJGKSTSA-N	-1	3	276.256	0.193	10	30		CCEEHM
CC(C)C(=O)C[N-]S(=O)(=O)c1cccnc1C#N	ZINC000232590413	352146620	/nfs/dbraw/zinc/14/66/20/352146620.db2.gz	JTYNZRUKZWEYOC-UHFFFAOYSA-N	-1	3	267.310	0.457	10	30		CCEEHM
CCn1cnc(S(=O)(=O)[N-][C@@H]2CCC[C@@H]2C#N)c1	ZINC000081685124	260184738	/nfs/dbraw/zinc/18/47/38/260184738.db2.gz	MYHHFNISUOVAOI-NXEZZACHSA-N	-1	3	268.342	0.874	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NCc1ccc(C(=O)[O-])o1	ZINC000691579692	976370691	/nfs/dbraw/zinc/37/06/91/976370691.db2.gz	HGGIVDJMNVMFRE-VIFPVBQESA-N	-1	3	265.269	0.615	10	30		CCEEHM
N[C@H]1Cc2cn(Cc3ccccc3)nc2N([O-])C1=O	ZINC000095602101	185015026	/nfs/dbraw/zinc/01/50/26/185015026.db2.gz	YEHNWRNMGIYLAL-NSHDSACASA-N	-1	3	258.281	0.537	10	30		CCEEHM
CC(C)(C)OC(=O)N[C@@H]1C/C(=N\[O-])C(=O)[C@@H]2O[C@@H]21	ZINC000584659270	359187704	/nfs/dbraw/zinc/18/77/04/359187704.db2.gz	KMWRVOUZEMNFEY-OTJNZBFASA-N	-1	3	256.258	0.450	10	30		CCEEHM
Cc1cc([N-]c2ncnc(N(CC#N)CC#N)c2N)no1	ZINC000040680907	174375304	/nfs/dbraw/zinc/37/53/04/174375304.db2.gz	AFTYFWKSSCQLJC-UHFFFAOYSA-N	-1	3	284.283	0.952	10	30		CCEEHM
COCCN(CCC#N)S(=O)(=O)c1ccc([O-])cc1	ZINC000071232106	176092436	/nfs/dbraw/zinc/09/24/36/176092436.db2.gz	DZACIHZBUSOASM-UHFFFAOYSA-N	-1	3	284.337	0.943	10	30		CCEEHM
CCC[C@@](C)(NC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691543139	976362663	/nfs/dbraw/zinc/36/26/63/976362663.db2.gz	FKXOVVQRSPLOHS-JOYOIKCWSA-N	-1	3	255.318	0.767	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)N[C@H](CC(F)(F)F)C(=O)[O-]	ZINC000691543254	976363521	/nfs/dbraw/zinc/36/35/21/976363521.db2.gz	FVQCPVCUMRPXBJ-RNFRBKRXSA-N	-1	3	281.234	0.529	10	30		CCEEHM
CC(C)(C)[C@H](NC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691542513	976363621	/nfs/dbraw/zinc/36/36/21/976363621.db2.gz	ARFFOBJJPGIOHB-DTWKUNHWSA-N	-1	3	255.318	0.623	10	30		CCEEHM
C[C@@](NC(=O)[C@H](N)CCCC#N)(C(=O)[O-])C1CC1	ZINC000691614413	976377451	/nfs/dbraw/zinc/37/74/51/976377451.db2.gz	NWOAJWJUCLZTII-SKDRFNHKSA-N	-1	3	253.302	0.377	10	30		CCEEHM
COCC(COC)S(=O)(=O)[N-][C@H]1CCC[C@@H]1C#N	ZINC000603303508	363055552	/nfs/dbraw/zinc/05/55/52/363055552.db2.gz	MIMCJQRRWRYHOD-KOLCDFICSA-N	-1	3	276.358	0.259	10	30		CCEEHM
C#CCNC(=O)[C@H](C)N1CCCC[C@@H]1CC(=O)[O-]	ZINC000038028063	174014972	/nfs/dbraw/zinc/01/49/72/174014972.db2.gz	OLUYNCXPNCQJCV-WDEREUQCSA-N	-1	3	252.314	0.454	10	30		CCEEHM
CCOC(=O)CCS(=O)(=O)[N-]C(C#N)(CC)CC	ZINC000042538121	174784841	/nfs/dbraw/zinc/78/48/41/174784841.db2.gz	AQSCXZRFFFXYCX-UHFFFAOYSA-N	-1	3	276.358	0.941	10	30		CCEEHM
CC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691567757	976369041	/nfs/dbraw/zinc/36/90/41/976369041.db2.gz	ARFFOBJJPGIOHB-IUCAKERBSA-N	-1	3	255.318	0.623	10	30		CCEEHM
CCC[C@](C)(NC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691543135	976363856	/nfs/dbraw/zinc/36/38/56/976363856.db2.gz	FKXOVVQRSPLOHS-CABZTGNLSA-N	-1	3	255.318	0.767	10	30		CCEEHM
C#CCN(C)CCCNC(=O)NCC(C)(C)CC(=O)[O-]	ZINC000720836257	978064483	/nfs/dbraw/zinc/06/44/83/978064483.db2.gz	CQVQYFYMFHLIMA-UHFFFAOYSA-N	-1	3	283.372	0.742	10	30		CCEEHM
N#CCCNC(=O)CN1CCCC[C@H]1CC(=O)[O-]	ZINC000038027686	174013520	/nfs/dbraw/zinc/01/35/20/174013520.db2.gz	QQYAVBJDLWNJDC-JTQLQIEISA-N	-1	3	253.302	0.345	10	30		CCEEHM
N#Cc1ccc([N-]S(=O)(=O)N2CCCC2)nc1	ZINC000051953531	175528195	/nfs/dbraw/zinc/52/81/95/175528195.db2.gz	ITSNVQYFOAERMB-UHFFFAOYSA-N	-1	3	252.299	0.706	10	30		CCEEHM
C=CCN([C@@H]1CCN(CC(=O)[O-])C1=O)C(C)(C)C	ZINC000694804538	954796250	/nfs/dbraw/zinc/79/62/50/954796250.db2.gz	SJTZDAKMVPEEDJ-SNVBAGLBSA-N	-1	3	254.330	0.958	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	ZINC000691579986	976372124	/nfs/dbraw/zinc/37/21/24/976372124.db2.gz	JCESIPKIAVXXPV-FIQHERPVSA-N	-1	3	279.340	0.719	10	30		CCEEHM
C#CC[C@@H](CO)NCc1cc(C(=O)[O-])c(C)n1C	ZINC000717800354	977920931	/nfs/dbraw/zinc/92/09/31/977920931.db2.gz	FOEDOCGFDMKORV-JTQLQIEISA-N	-1	3	250.298	0.506	10	30		CCEEHM
[O-]/N=C/C(=N\N=C\N1CCNCC1)c1ccc(F)cc1	ZINC000008684205	170345573	/nfs/dbraw/zinc/34/55/73/170345573.db2.gz	CYFQDQXUAUWTMG-XTOJTIKQSA-N	-1	3	277.303	0.923	10	30		CCEEHM
CCn1cnc(S(=O)(=O)[N-][C@H]2CCC[C@@H]2C#N)c1	ZINC000081685126	260184667	/nfs/dbraw/zinc/18/46/67/260184667.db2.gz	MYHHFNISUOVAOI-ZJUUUORDSA-N	-1	3	268.342	0.874	10	30		CCEEHM
C#CC[C@H](CO)NCc1ccc(C(=O)[O-])c(F)c1	ZINC000717825483	977921384	/nfs/dbraw/zinc/92/13/84/977921384.db2.gz	YPZNFTRFLSDDPM-SNVBAGLBSA-N	-1	3	251.257	0.998	10	30		CCEEHM
Cn1cnc(S(=O)(=O)[N-][C@H]2CCC[C@H]2C#N)c1	ZINC000061889838	388937953	/nfs/dbraw/zinc/93/79/53/388937953.db2.gz	IVOBXIDZPZDOSQ-IUCAKERBSA-N	-1	3	254.315	0.391	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCC[C@@H]1C#N	ZINC000236418807	268330868	/nfs/dbraw/zinc/33/08/68/268330868.db2.gz	WPRLHLRPMOGGFN-ZJUUUORDSA-N	-1	3	276.321	0.924	10	30		CCEEHM
C[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000235347776	189827033	/nfs/dbraw/zinc/82/70/33/189827033.db2.gz	IBPAOOCWMILYJO-IUCAKERBSA-N	-1	3	267.310	0.409	10	30		CCEEHM
CC(C)[C@@](C)(C#N)NC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000035082951	171969016	/nfs/dbraw/zinc/96/90/16/171969016.db2.gz	ABRZWBGCNBDWMS-GZMMTYOYSA-N	-1	3	273.358	0.186	10	30		CCEEHM
C[C@H](C/N=C/c1ccc(O)c([O-])c1O)N1CCOCC1	ZINC000120536126	260703335	/nfs/dbraw/zinc/70/33/35/260703335.db2.gz	VKWGYARTJGMJFC-KXUVPBGPSA-N	-1	3	280.324	0.943	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N[C@@H](CC(F)(F)F)C(=O)[O-]	ZINC000691543243	976364219	/nfs/dbraw/zinc/36/42/19/976364219.db2.gz	FVQCPVCUMRPXBJ-BQBZGAKWSA-N	-1	3	281.234	0.529	10	30		CCEEHM
CC[C@](C)(NC(=O)[C@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574427	976369153	/nfs/dbraw/zinc/36/91/53/976369153.db2.gz	GKDVKYSRTOGHPY-SKDRFNHKSA-N	-1	3	255.318	0.767	10	30		CCEEHM
C=CC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000161482376	350722163	/nfs/dbraw/zinc/72/21/63/350722163.db2.gz	YNBNBTGGGIVKAZ-RYUDHWBXSA-N	-1	3	262.309	0.702	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NC1(C(=O)[O-])CCCC1	ZINC000691615742	976376967	/nfs/dbraw/zinc/37/69/67/976376967.db2.gz	WCDIDQQQAINTFO-VIFPVBQESA-N	-1	3	253.302	0.521	10	30		CCEEHM
C=CCN(CC=C)C(=O)CN(C)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000692998225	976557939	/nfs/dbraw/zinc/55/79/39/976557939.db2.gz	WCRKKYMRVGMGHV-TXEJJXNPSA-N	-1	3	266.341	0.982	10	30		CCEEHM
C=CCNC(=O)CC[N-]S(=O)(=O)c1c(C)noc1C	ZINC000008074898	170317647	/nfs/dbraw/zinc/31/76/47/170317647.db2.gz	VOESUMDAQBKEGH-UHFFFAOYSA-N	-1	3	287.341	0.262	10	30		CCEEHM
CC[C@H]([N-]S(=O)(=O)c1cn(CC)c(C)n1)/C(N)=N/O	ZINC000050266170	522685873	/nfs/dbraw/zinc/68/58/73/522685873.db2.gz	LCUCTUGAXVUVRX-QMMMGPOBSA-N	-1	3	289.361	0.015	10	30		CCEEHM
N#CCNC(=O)CN1CCCC[C@H]1CCC(=O)[O-]	ZINC000050925002	526472483	/nfs/dbraw/zinc/47/24/83/526472483.db2.gz	XEHBYULEPWXDBC-JTQLQIEISA-N	-1	3	253.302	0.345	10	30		CCEEHM
CC(C)(C)[C@H](NC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691542520	976362790	/nfs/dbraw/zinc/36/27/90/976362790.db2.gz	ARFFOBJJPGIOHB-RKDXNWHRSA-N	-1	3	255.318	0.623	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N1CCO[C@H](CC(=O)[O-])C1	ZINC000691633949	976379432	/nfs/dbraw/zinc/37/94/32/976379432.db2.gz	ZFBAACGUFJWRCR-MNOVXSKESA-N	-1	3	283.328	0.100	10	30		CCEEHM
COC[C@@]1(C(=O)[O-])CCCN1C(=O)[C@@H](N)CCCC#N	ZINC000692391250	976444972	/nfs/dbraw/zinc/44/49/72/976444972.db2.gz	ZBSFYDXPDQSXQG-GXFFZTMASA-N	-1	3	283.328	0.100	10	30		CCEEHM
C[C@H](/C(N)=N/[O-])n1cc(I)cn1	ZINC000070677781	348895082	/nfs/dbraw/zinc/89/50/82/348895082.db2.gz	GYQUHJLOWVKWOS-SCSAIBSYSA-N	-1	3	280.069	0.795	10	30		CCEEHM
C[C@H](C#N)NC(=O)CC[N-]S(=O)(=O)c1cccs1	ZINC000604544060	390380620	/nfs/dbraw/zinc/38/06/20/390380620.db2.gz	MEFRJRLNWOSUEF-MRVPVSSYSA-N	-1	3	287.366	0.445	10	30		CCEEHM
CC(C)c1nnc(NC(=O)CNCCC(=O)[O-])o1	ZINC000035385908	172168286	/nfs/dbraw/zinc/16/82/86/172168286.db2.gz	SFNRRMPUJVXJTN-UHFFFAOYSA-N	-1	3	256.262	0.845	10	30		CCEEHM
COCCN1CCN(C2CC(C#CC(=O)[O-])C2)CC1	ZINC000725265078	545884440	/nfs/dbraw/zinc/88/44/40/545884440.db2.gz	CWCPPXCNBZHSJY-UHFFFAOYSA-N	-1	3	266.341	0.117	10	30		CCEEHM
CCN(CC(=O)N(C)CCC#N)C[C@@H](C)C(=O)[O-]	ZINC000061220697	520302319	/nfs/dbraw/zinc/30/23/19/520302319.db2.gz	NTAWSWHIUPJCEZ-SNVBAGLBSA-N	-1	3	255.318	0.401	10	30		CCEEHM
C[C@@H](/C(N)=N/[O-])n1cc(I)cn1	ZINC000070677779	348894910	/nfs/dbraw/zinc/89/49/10/348894910.db2.gz	GYQUHJLOWVKWOS-BYPYZUCNSA-N	-1	3	280.069	0.795	10	30		CCEEHM
C#CC[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F	ZINC000035354028	172145110	/nfs/dbraw/zinc/14/51/10/172145110.db2.gz	JJQIHMOCLMPRED-UHFFFAOYSA-N	-1	3	291.325	0.141	10	30		CCEEHM
Cc1oc(NC(=O)CNCCC(=O)[O-])c(C#N)c1C	ZINC000035386425	172169120	/nfs/dbraw/zinc/16/91/20/172169120.db2.gz	LXDBHZDPWXOMSL-UHFFFAOYSA-N	-1	3	265.269	0.771	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NC[C@@H](CC(=O)[O-])C1CC1	ZINC000690535096	976317225	/nfs/dbraw/zinc/31/72/25/976317225.db2.gz	JHLWCXDGXBSEHQ-MNOVXSKESA-N	-1	3	267.329	0.625	10	30		CCEEHM
CC[C@](C)(NC(=O)[C@@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574423	976369542	/nfs/dbraw/zinc/36/95/42/976369542.db2.gz	GKDVKYSRTOGHPY-CABZTGNLSA-N	-1	3	255.318	0.767	10	30		CCEEHM
C#CC[C@@H](CO)NCc1ccc(C(=O)[O-])c(F)c1	ZINC000717825479	977921612	/nfs/dbraw/zinc/92/16/12/977921612.db2.gz	YPZNFTRFLSDDPM-JTQLQIEISA-N	-1	3	251.257	0.998	10	30		CCEEHM
CN(C)CC#CCNc1nc(C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000717948454	977925416	/nfs/dbraw/zinc/92/54/16/977925416.db2.gz	ZHYWGRPTLAHPCG-UHFFFAOYSA-N	-1	3	278.268	0.665	10	30		CCEEHM
N#Cc1ccc(NC(=O)CNCC(=O)[O-])cc1Cl	ZINC000035385165	172167122	/nfs/dbraw/zinc/16/71/22/172167122.db2.gz	VYNWTVLMQXDCQL-UHFFFAOYSA-N	-1	3	267.672	0.824	10	30		CCEEHM
CC(C)N1CCN(C2CC(C#CC(=O)[O-])C2)CC1	ZINC000725265094	545884216	/nfs/dbraw/zinc/88/42/16/545884216.db2.gz	FIYFWXHENHZPKZ-UHFFFAOYSA-N	-1	3	250.342	0.879	10	30		CCEEHM
CC(C)[C@@H](NC(=O)[C@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574097	976368750	/nfs/dbraw/zinc/36/87/50/976368750.db2.gz	FVUOGRYHCGUTCQ-NXEZZACHSA-N	-1	3	255.318	0.623	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)NC1(C(=O)[O-])CCCC1	ZINC000691530788	976361582	/nfs/dbraw/zinc/36/15/82/976361582.db2.gz	DGPIRDCEKRTRQW-JTQLQIEISA-N	-1	3	267.329	0.911	10	30		CCEEHM
CC[C@H](C)[C@H](NC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691545320	976363039	/nfs/dbraw/zinc/36/30/39/976363039.db2.gz	QECXCBWDFJKHJI-AEJSXWLSSA-N	-1	3	255.318	0.623	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)N[C@@H](CC(F)(F)F)C(=O)[O-]	ZINC000691543257	976364051	/nfs/dbraw/zinc/36/40/51/976364051.db2.gz	FVQCPVCUMRPXBJ-RQJHMYQMSA-N	-1	3	281.234	0.529	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NCC1(C(=O)[O-])CCOCC1	ZINC000691614762	976377475	/nfs/dbraw/zinc/37/74/75/976377475.db2.gz	PLELLGYHAKUJQU-SNVBAGLBSA-N	-1	3	283.328	0.005	10	30		CCEEHM
Cn1c(=O)[n-]nc1SCc1ccc(C#CCO)s1	ZINC000061593229	527019958	/nfs/dbraw/zinc/01/99/58/527019958.db2.gz	MTOKAPYYVFQHFC-UHFFFAOYSA-N	-1	3	281.362	0.806	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N1CCO[C@@H](CC(=O)[O-])C1	ZINC000691633957	976379453	/nfs/dbraw/zinc/37/94/53/976379453.db2.gz	ZFBAACGUFJWRCR-WDEREUQCSA-N	-1	3	283.328	0.100	10	30		CCEEHM
C=CCN(CC(F)(F)F)C(=O)[C@@H](N)CCC(=O)[O-]	ZINC000708487128	977429922	/nfs/dbraw/zinc/42/99/22/977429922.db2.gz	TUCLMVKHYBQUHZ-ZETCQYMHSA-N	-1	3	268.235	0.755	10	30		CCEEHM
CC(C)CCN(CCC#N)C(=O)CC[C@H]1NC(=O)[N-]C1=O	ZINC000103440822	389078039	/nfs/dbraw/zinc/07/80/39/389078039.db2.gz	QMEUZFBGAMFFIQ-LLVKDONJSA-N	-1	3	294.355	0.763	10	30		CCEEHM
C/C(=N\[O-])c1ccc(O[C@H](C)C(=O)NC(N)=O)cc1	ZINC000020421999	171188544	/nfs/dbraw/zinc/18/85/44/171188544.db2.gz	WAMQYIQEXLPDLH-BQNBSLLUSA-N	-1	3	265.269	0.847	10	30		CCEEHM
N#CC1(NC(=O)CSC[C@@H](N)C(=O)[O-])CCCCCC1	ZINC000035185194	172039001	/nfs/dbraw/zinc/03/90/01/172039001.db2.gz	XMMBCJYVQBPJJH-SNVBAGLBSA-N	-1	3	299.396	0.864	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCC[C@H]1C#N	ZINC000236418849	268331283	/nfs/dbraw/zinc/33/12/83/268331283.db2.gz	WPRLHLRPMOGGFN-UWVGGRQHSA-N	-1	3	276.321	0.924	10	30		CCEEHM
C[C@H](C[N-]S(=O)(=O)c1ccc(F)cc1F)/C(N)=N/O	ZINC000054156270	524492315	/nfs/dbraw/zinc/49/23/15/524492315.db2.gz	UEBNYCINWIDZDB-ZCFIWIBFSA-N	-1	3	293.295	0.626	10	30		CCEEHM
C#CCN(CC#N)C(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC000706393919	944640437	/nfs/dbraw/zinc/64/04/37/944640437.db2.gz	VHDMTYIAJITBBE-UHFFFAOYSA-N	-1	3	266.264	0.466	10	30		CCEEHM
C#CCN(CC#N)C(=O)c1ccc(-c2nn[n-]n2)cc1	ZINC000706393919	944640443	/nfs/dbraw/zinc/64/04/43/944640443.db2.gz	VHDMTYIAJITBBE-UHFFFAOYSA-N	-1	3	266.264	0.466	10	30		CCEEHM
CC(C)[C@@H](NC(=O)[C@@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574100	976369372	/nfs/dbraw/zinc/36/93/72/976369372.db2.gz	FVUOGRYHCGUTCQ-VHSXEESVSA-N	-1	3	255.318	0.623	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCC[C@H](O)C1	ZINC000617465853	365644114	/nfs/dbraw/zinc/64/41/14/365644114.db2.gz	RLFMAIMYEHCGOK-ZJUUUORDSA-N	-1	3	281.337	0.535	10	30		CCEEHM
C[C@H]1NC(=O)CC[C@H]1[N-]S(=O)(=O)c1ccc(C#N)s1	ZINC000393115410	267243216	/nfs/dbraw/zinc/24/32/16/267243216.db2.gz	YAKJEBBFGJGMHP-VXNVDRBHSA-N	-1	3	299.377	0.565	10	30		CCEEHM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691545324	976363571	/nfs/dbraw/zinc/36/35/71/976363571.db2.gz	QECXCBWDFJKHJI-GUBZILKMSA-N	-1	3	255.318	0.623	10	30		CCEEHM
CC(C)C[C@H](CNC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691630529	976379042	/nfs/dbraw/zinc/37/90/42/976379042.db2.gz	DCZRRZAAIXJTTI-GHMZBOCLSA-N	-1	3	269.345	0.871	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N1CCC(C(=O)[O-])CC1	ZINC000709426804	977458002	/nfs/dbraw/zinc/45/80/02/977458002.db2.gz	IDVHQNBNAOFDQU-JTQLQIEISA-N	-1	3	253.302	0.331	10	30		CCEEHM
NC(=O)CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1	ZINC000254365194	352538254	/nfs/dbraw/zinc/53/82/54/352538254.db2.gz	URTLRWJLWMGSDM-UHFFFAOYSA-N	-1	3	292.324	0.534	10	30		CCEEHM
NC(=O)CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1	ZINC000254365194	352538255	/nfs/dbraw/zinc/53/82/55/352538255.db2.gz	URTLRWJLWMGSDM-UHFFFAOYSA-N	-1	3	292.324	0.534	10	30		CCEEHM
CC(C)(C)OC(=O)N[C@@H]1C/C(=N\[O-])C(=O)[C@H]2O[C@H]21	ZINC000584659265	359187544	/nfs/dbraw/zinc/18/75/44/359187544.db2.gz	KMWRVOUZEMNFEY-MTMQNEQESA-N	-1	3	256.258	0.450	10	30		CCEEHM
C#CCNC(=O)C[N-]c1noc(-c2ccccc2)n1	ZINC000302715823	389076625	/nfs/dbraw/zinc/07/66/25/389076625.db2.gz	FUCAYWZUSHMVIW-UHFFFAOYSA-N	-1	3	256.265	0.898	10	30		CCEEHM
Cn1ccc(NC(=O)c2cccc(/C(N)=N/[O-])c2)n1	ZINC000037561150	173271212	/nfs/dbraw/zinc/27/12/12/173271212.db2.gz	OVXCCNBPZREJOS-UHFFFAOYSA-N	-1	3	259.269	0.767	10	30		CCEEHM
CC(C)(C)[C@@H](NC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691567756	976368942	/nfs/dbraw/zinc/36/89/42/976368942.db2.gz	ARFFOBJJPGIOHB-BDAKNGLRSA-N	-1	3	255.318	0.623	10	30		CCEEHM
CCC[C@](C)(NC(=O)[C@H](N)CCCC#N)C(=O)[O-]	ZINC000691543147	976364275	/nfs/dbraw/zinc/36/42/75/976364275.db2.gz	FKXOVVQRSPLOHS-SKDRFNHKSA-N	-1	3	255.318	0.767	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N[C@H]1C[C@H](C(=O)[O-])C1	ZINC000693005851	976562442	/nfs/dbraw/zinc/56/24/42/976562442.db2.gz	VSZREEOTXCZNGG-OPRDCNLKSA-N	-1	3	253.302	0.377	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-]C[C@@H]1[C@H]2COC[C@H]21	ZINC000367522757	232370667	/nfs/dbraw/zinc/37/06/67/232370667.db2.gz	IVRRPBFJSATUMY-OWUUHHOZSA-N	-1	3	279.321	0.124	10	30		CCEEHM
CCN1CC[C@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C1	ZINC000389983716	357740945	/nfs/dbraw/zinc/74/09/45/357740945.db2.gz	LKUBRMJRCONKBT-VIFPVBQESA-N	-1	3	285.394	0.992	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCOC[C@H]2O)s1	ZINC000599493244	361721360	/nfs/dbraw/zinc/72/13/60/361721360.db2.gz	MEYORYWAUFMCOY-DTWKUNHWSA-N	-1	3	288.350	0.048	10	30		CCEEHM
Cn1cnc(S(=O)(=O)[N-][C@@H]2CCC[C@@H]2C#N)c1	ZINC000061889835	388938215	/nfs/dbraw/zinc/93/82/15/388938215.db2.gz	IVOBXIDZPZDOSQ-RKDXNWHRSA-N	-1	3	254.315	0.391	10	30		CCEEHM
C=CCN(C(=O)[C@H](N)CCC(=O)[O-])[C@@H](C)COC	ZINC000691846344	976384991	/nfs/dbraw/zinc/38/49/91/976384991.db2.gz	XDFIXNMGBBTLQM-VHSXEESVSA-N	-1	3	258.318	0.228	10	30		CCEEHM
C=CCN(C(=O)[C@@H](N)CCC(=O)[O-])[C@H](C)COC	ZINC000691846347	976385968	/nfs/dbraw/zinc/38/59/68/976385968.db2.gz	XDFIXNMGBBTLQM-ZJUUUORDSA-N	-1	3	258.318	0.228	10	30		CCEEHM
N/C(Cn1cc(I)cn1)=N\[O-]	ZINC000070677790	348895101	/nfs/dbraw/zinc/89/51/01/348895101.db2.gz	DGWXOBPUQWRMCC-UHFFFAOYSA-N	-1	3	266.042	0.234	10	30		CCEEHM
CCN1CC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C1	ZINC000389983713	357740434	/nfs/dbraw/zinc/74/04/34/357740434.db2.gz	LKUBRMJRCONKBT-SECBINFHSA-N	-1	3	285.394	0.992	10	30		CCEEHM
N#CC1(CS(=O)(=O)[N-][C@@H]2CCCNC2=O)CC1	ZINC000329642559	262280082	/nfs/dbraw/zinc/28/00/82/262280082.db2.gz	YLIVISAUFVIMFE-MRVPVSSYSA-N	-1	3	257.315	0.328	10	30		CCEEHM
CC[C@@](C)(NC(=O)[C@H](N)CCCCC#N)C(=O)[O-]	ZINC000691574421	976369804	/nfs/dbraw/zinc/36/98/04/976369804.db2.gz	GKDVKYSRTOGHPY-BXKDBHETSA-N	-1	3	255.318	0.767	10	30		CCEEHM
C[C@](NC(=O)[C@H](N)CCCCC#N)(C(=O)[O-])C1CC1	ZINC000691533827	976362132	/nfs/dbraw/zinc/36/21/32/976362132.db2.gz	ZNOAZHQESMUOFK-ZWNOBZJWSA-N	-1	3	267.329	0.767	10	30		CCEEHM
COC[C@@](C)(NC(=O)[C@@H](N)CCCCC#N)C(=O)[O-]	ZINC000691594795	976373361	/nfs/dbraw/zinc/37/33/61/976373361.db2.gz	WNICPLJEUSVACB-JOYOIKCWSA-N	-1	3	271.317	0.004	10	30		CCEEHM
C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N(C)CC#N	ZINC000101515722	389072956	/nfs/dbraw/zinc/07/29/56/389072956.db2.gz	VKBAXNMWNLOVLZ-VIFPVBQESA-N	-1	3	299.327	0.474	10	30		CCEEHM
C[C@H](C[C@H]1CCCO1)NC(=O)c1cn(C)c(=O)[n-]c1=O	ZINC000328714038	545019158	/nfs/dbraw/zinc/01/91/58/545019158.db2.gz	SGDGHDMZHMGAEQ-RKDXNWHRSA-N	-1	3	281.312	0.748	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)NC1(C(=O)[O-])CCCCC1	ZINC000691609498	976374509	/nfs/dbraw/zinc/37/45/09/976374509.db2.gz	URMIWKHNOFVSQF-JTQLQIEISA-N	-1	3	267.329	0.911	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N[C@H]1C[C@H](C(=O)[O-])C1	ZINC000693005841	976563093	/nfs/dbraw/zinc/56/30/93/976563093.db2.gz	VSZREEOTXCZNGG-GUBZILKMSA-N	-1	3	253.302	0.377	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCC[C@@H](O)C1	ZINC000617465852	365644192	/nfs/dbraw/zinc/64/41/92/365644192.db2.gz	RLFMAIMYEHCGOK-VHSXEESVSA-N	-1	3	281.337	0.535	10	30		CCEEHM
CN1CCOC[C@@H]1C(=O)NCc1n[n-]c(C(F)(F)F)n1	ZINC000329037854	529780319	/nfs/dbraw/zinc/78/03/19/529780319.db2.gz	NJSSXXYSFZPYDG-ZCFIWIBFSA-N	-1	3	293.249	0.611	10	30		CCEEHM
CN1CCOC[C@@H]1C(=O)NCc1nnc(C(F)(F)F)[n-]1	ZINC000329037854	529780321	/nfs/dbraw/zinc/78/03/21/529780321.db2.gz	NJSSXXYSFZPYDG-ZCFIWIBFSA-N	-1	3	293.249	0.611	10	30		CCEEHM
CN1CCOC[C@@H]1C(=O)NCc1nc(C(F)(F)F)n[n-]1	ZINC000329037854	529780322	/nfs/dbraw/zinc/78/03/22/529780322.db2.gz	NJSSXXYSFZPYDG-ZCFIWIBFSA-N	-1	3	293.249	0.611	10	30		CCEEHM
CN[C@@H](C)C[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000261704406	137016485	/nfs/dbraw/zinc/01/64/85/137016485.db2.gz	JKVLFNMDNCQRJH-ZETCQYMHSA-N	-1	3	289.307	0.723	10	30		CCEEHM
Cc1nc(S(=O)(=O)[N-][C@H]2CCC[C@@H]2C#N)cn1C	ZINC000061889828	388938144	/nfs/dbraw/zinc/93/81/44/388938144.db2.gz	DGQNTDLTQQRRIF-ZJUUUORDSA-N	-1	3	268.342	0.699	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-]CC2CC(O)C2)s1	ZINC000230342173	389158801	/nfs/dbraw/zinc/15/88/01/389158801.db2.gz	LJBAVRAYTDBHRD-UHFFFAOYSA-N	-1	3	272.351	0.669	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCC[C@H]1C#N	ZINC000236417246	268329901	/nfs/dbraw/zinc/32/99/01/268329901.db2.gz	WPRLHLRPMOGGFN-VHSXEESVSA-N	-1	3	276.321	0.924	10	30		CCEEHM
NCC#Cc1ccccc1C[N-]S(=O)(=O)C(F)F	ZINC000049587674	527155147	/nfs/dbraw/zinc/15/51/47/527155147.db2.gz	GHIXAXNBPJJJNU-UHFFFAOYSA-N	-1	3	274.292	0.639	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NCc1ccc(C(=O)[O-])o1	ZINC000691579688	976371346	/nfs/dbraw/zinc/37/13/46/976371346.db2.gz	HGGIVDJMNVMFRE-SECBINFHSA-N	-1	3	265.269	0.615	10	30		CCEEHM
C#CC[C@H](CO)NCc1cc(C(=O)[O-])c(C)n1C	ZINC000717800356	977920738	/nfs/dbraw/zinc/92/07/38/977920738.db2.gz	FOEDOCGFDMKORV-SNVBAGLBSA-N	-1	3	250.298	0.506	10	30		CCEEHM
CN(C)c1ccc(C=Nc2c(N)[nH]c(=O)[n-]c2=O)cc1	ZINC000040176427	174201737	/nfs/dbraw/zinc/20/17/37/174201737.db2.gz	SQIAPIVSRZYVHB-VIZOYTHASA-N	-1	3	273.296	0.462	10	30		CCEEHM
CC#CC[C@@H](CO)NCc1cc(C(=O)[O-])c(C)n1C	ZINC000717822939	977921664	/nfs/dbraw/zinc/92/16/64/977921664.db2.gz	NGCQQFZYTIUEKU-NSHDSACASA-N	-1	3	264.325	0.896	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-]C[C@@H]1CCCC[C@@H]1O	ZINC000236553637	352197854	/nfs/dbraw/zinc/19/78/54/352197854.db2.gz	WMKNFVUAKFXQTL-JQWIXIFHSA-N	-1	3	295.364	0.783	10	30		CCEEHM
C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000235343923	352182736	/nfs/dbraw/zinc/18/27/36/352182736.db2.gz	IBPAOOCWMILYJO-DTWKUNHWSA-N	-1	3	267.310	0.409	10	30		CCEEHM
Cc1cnn(CC[N-]S(=O)(=O)c2cccnc2C#N)c1	ZINC000235952681	352190580	/nfs/dbraw/zinc/19/05/80/352190580.db2.gz	JGTVSELDSGMUBU-UHFFFAOYSA-N	-1	3	291.336	0.437	10	30		CCEEHM
O=c1cc(NN=Cc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[n-]1	ZINC000005513098	170106200	/nfs/dbraw/zinc/10/62/00/170106200.db2.gz	NWAVHYWBVZZPAV-WUXMJOGZSA-N	-1	3	275.224	0.417	10	30		CCEEHM
CCN1CC[C@H]([N-]S(=O)(=O)c2cccnc2C#N)C1	ZINC000390119135	262130701	/nfs/dbraw/zinc/13/07/01/262130701.db2.gz	DXENGTXTCCPPSL-JTQLQIEISA-N	-1	3	280.353	0.326	10	30		CCEEHM
C#CCN(CC)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000704256897	944639292	/nfs/dbraw/zinc/63/92/92/944639292.db2.gz	KVQYVNLTDKLVEU-UHFFFAOYSA-N	-1	3	255.281	0.962	10	30		CCEEHM
C#CCN(CC)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000704256897	944639295	/nfs/dbraw/zinc/63/92/95/944639295.db2.gz	KVQYVNLTDKLVEU-UHFFFAOYSA-N	-1	3	255.281	0.962	10	30		CCEEHM
N#CCCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000693356395	976600558	/nfs/dbraw/zinc/60/05/58/976600558.db2.gz	VSZREEOTXCZNGG-AEJSXWLSSA-N	-1	3	253.302	0.377	10	30		CCEEHM
C#CCNCC(=O)N[C@H](CC(=O)[O-])C1CCCC1	ZINC000718282476	977962374	/nfs/dbraw/zinc/96/23/74/977962374.db2.gz	BIEOJOVOBVRYET-LLVKDONJSA-N	-1	3	252.314	0.359	10	30		CCEEHM
COc1cc(OC/C(N)=N/[O-])cc(OC)c1OC	ZINC000228232194	352070965	/nfs/dbraw/zinc/07/09/65/352070965.db2.gz	KCDXLENPEWEKAS-UHFFFAOYSA-N	-1	3	256.258	0.838	10	30		CCEEHM
COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[nH][n-]c1=O	ZINC000006621819	170219666	/nfs/dbraw/zinc/21/96/66/170219666.db2.gz	WUGMADLJFUVYEJ-UHFFFAOYSA-N	-1	3	277.240	0.877	10	30		CCEEHM
N#CCN(C(=O)CNCCC(=O)[O-])c1ccccc1	ZINC000035386435	172168595	/nfs/dbraw/zinc/16/85/95/172168595.db2.gz	BSXOXIAPKHTCPJ-UHFFFAOYSA-N	-1	3	261.281	0.607	10	30		CCEEHM
N/C(=N\[O-])c1ccccc1O[C@H]1CCS(=O)(=O)C1	ZINC000038084901	174095386	/nfs/dbraw/zinc/09/53/86/174095386.db2.gz	PUIUBRKFYCPMNO-QMMMGPOBSA-N	-1	3	270.310	0.347	10	30		CCEEHM
Cc1cc(N2CCC[C@]3(C2)NC(=O)[N-]C3=O)c(C#N)c(C)n1	ZINC000302859029	278710995	/nfs/dbraw/zinc/71/09/95/278710995.db2.gz	NVJMMKGGAOOEEJ-OAHLLOKOSA-N	-1	3	299.334	0.749	10	30		CCEEHM
COCC(COC)S(=O)(=O)[N-][C@@H]1CCC[C@@H]1C#N	ZINC000603303509	363055670	/nfs/dbraw/zinc/05/56/70/363055670.db2.gz	MIMCJQRRWRYHOD-MWLCHTKSSA-N	-1	3	276.358	0.259	10	30		CCEEHM
N#Cc1ncccc1S(=O)(=O)[N-]CC[C@@H]1CCCO1	ZINC000236410654	352194128	/nfs/dbraw/zinc/19/41/28/352194128.db2.gz	QBPSHDKHEFLEQX-JTQLQIEISA-N	-1	3	281.337	0.801	10	30		CCEEHM
N#Cc1ccc(NC(=O)CNCCCC(=O)[O-])cc1	ZINC000035415629	172190543	/nfs/dbraw/zinc/19/05/43/172190543.db2.gz	OFUYUFWWWHDJFY-UHFFFAOYSA-N	-1	3	261.281	0.951	10	30		CCEEHM
C=C[C@@H](C(=O)[O-])N1CC[C@H](C(=O)OC(C)(C)C)C[C@@H]1N	ZINC000100367056	277896415	/nfs/dbraw/zinc/89/64/15/277896415.db2.gz	BZBBYUIFMBTWEB-GARJFASQSA-N	-1	3	284.356	0.964	10	30		CCEEHM
CN[C@H](C)C[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000261704404	536402939	/nfs/dbraw/zinc/40/29/39/536402939.db2.gz	JKVLFNMDNCQRJH-SSDOTTSWSA-N	-1	3	289.307	0.723	10	30		CCEEHM
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)[C@@H](N)CCCC#N	ZINC000691606198	976375472	/nfs/dbraw/zinc/37/54/72/976375472.db2.gz	AKKQOQYKKQORQM-MXWKQRLJSA-N	-1	3	267.329	0.719	10	30		CCEEHM
C[C@@](NC(=O)[C@@H](N)CCCC#N)(C(=O)[O-])C1CC1	ZINC000691614408	976377911	/nfs/dbraw/zinc/37/79/11/976377911.db2.gz	NWOAJWJUCLZTII-CABZTGNLSA-N	-1	3	253.302	0.377	10	30		CCEEHM
CCC[C@@H](C#N)[N-]S(=O)(=O)CCC(=O)OCC	ZINC000042538109	174784925	/nfs/dbraw/zinc/78/49/25/174784925.db2.gz	GFNIZEGJMMCAFT-VIFPVBQESA-N	-1	3	262.331	0.551	10	30		CCEEHM
C[C@](NC(=O)[C@@H](N)CCCCC#N)(C(=O)[O-])C1CC1	ZINC000691533822	976361171	/nfs/dbraw/zinc/36/11/71/976361171.db2.gz	ZNOAZHQESMUOFK-GXFFZTMASA-N	-1	3	267.329	0.767	10	30		CCEEHM
C[C@@](NC(=O)[C@H](N)CCCCC#N)(C(=O)[O-])C1CC1	ZINC000691533825	976362114	/nfs/dbraw/zinc/36/21/14/976362114.db2.gz	ZNOAZHQESMUOFK-MFKMUULPSA-N	-1	3	267.329	0.767	10	30		CCEEHM
CC(C)C[C@@H](CNC(=O)[C@@H](N)CCCC#N)C(=O)[O-]	ZINC000691630533	976379544	/nfs/dbraw/zinc/37/95/44/976379544.db2.gz	DCZRRZAAIXJTTI-QWRGUYRKSA-N	-1	3	269.345	0.871	10	30		CCEEHM
COC[C@@]1(C(=O)[O-])CCCN1C(=O)[C@H](N)CCCC#N	ZINC000692391254	976444738	/nfs/dbraw/zinc/44/47/38/976444738.db2.gz	ZBSFYDXPDQSXQG-ZWNOBZJWSA-N	-1	3	283.328	0.100	10	30		CCEEHM
C#CCN(C)CCCNC(=O)NC1CC(CC(=O)[O-])C1	ZINC000718090192	977945610	/nfs/dbraw/zinc/94/56/10/977945610.db2.gz	AVUDGCPLZXAMQE-UHFFFAOYSA-N	-1	3	281.356	0.494	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)N1CCCC[C@@H]1C(=O)[O-]	ZINC000691612795	976375539	/nfs/dbraw/zinc/37/55/39/976375539.db2.gz	CZGJSIPHJWUIRS-NXEZZACHSA-N	-1	3	253.302	0.473	10	30		CCEEHM
C#CCN(C)CCCNC(=O)N[C@@H]1CC=C(C(=O)[O-])C1	ZINC000694935167	976746013	/nfs/dbraw/zinc/74/60/13/976746013.db2.gz	ALMQHICFXSKHTR-GFCCVEGCSA-N	-1	3	279.340	0.414	10	30		CCEEHM
CCS(=O)(=O)[N-]c1cc(C#CCN)ccc1OC	ZINC000049587620	521683994	/nfs/dbraw/zinc/68/39/94/521683994.db2.gz	ZIXGMLNCZIIFBO-UHFFFAOYSA-N	-1	3	268.338	0.767	10	30		CCEEHM
C#CCN(C)CCCNC(=O)N[C@H]1CC=C(C(=O)[O-])C1	ZINC000694935168	976746234	/nfs/dbraw/zinc/74/62/34/976746234.db2.gz	ALMQHICFXSKHTR-LBPRGKRZSA-N	-1	3	279.340	0.414	10	30		CCEEHM
COC(=O)c1ccc(F)c(S(=O)(=O)[N-][C@H](C)C#N)c1	ZINC000160632712	624814680	/nfs/dbraw/zinc/81/46/80/624814680.db2.gz	SGBUOGZHCUFKQU-SSDOTTSWSA-N	-1	3	286.284	0.803	10	30		CCEEHM
C#CCN(CC#N)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000701324750	944640311	/nfs/dbraw/zinc/64/03/11/944640311.db2.gz	XCDDFDDTSYAXBL-UHFFFAOYSA-N	-1	3	266.264	0.466	10	30		CCEEHM
C#CCN(CC#N)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000701324750	944640316	/nfs/dbraw/zinc/64/03/16/944640316.db2.gz	XCDDFDDTSYAXBL-UHFFFAOYSA-N	-1	3	266.264	0.466	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000691531609	976361504	/nfs/dbraw/zinc/36/15/04/976361504.db2.gz	MVAKYRRSSYJGEP-WDEREUQCSA-N	-1	3	267.329	0.721	10	30		CCEEHM
N#CCCC[C@H](N)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-]	ZINC000691579984	976371538	/nfs/dbraw/zinc/37/15/38/976371538.db2.gz	JCESIPKIAVXXPV-BJDJZHNGSA-N	-1	3	279.340	0.719	10	30		CCEEHM
N#CCCC[C@@H](N)C(=O)NC1(C(=O)[O-])CCCC1	ZINC000691615741	976377602	/nfs/dbraw/zinc/37/76/02/976377602.db2.gz	WCDIDQQQAINTFO-SECBINFHSA-N	-1	3	253.302	0.521	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N1CCO[C@H](CC(=O)[O-])C1	ZINC000691633944	976379095	/nfs/dbraw/zinc/37/90/95/976379095.db2.gz	ZFBAACGUFJWRCR-GHMZBOCLSA-N	-1	3	283.328	0.100	10	30		CCEEHM
CC(C)(CC(=O)[O-])NC(=O)[C@H](N)CCCCC#N	ZINC000709484134	977459110	/nfs/dbraw/zinc/45/91/10/977459110.db2.gz	QCGLASKLLXJRIZ-SECBINFHSA-N	-1	3	255.318	0.767	10	30		CCEEHM
COC(=O)CCC[N-]S(=O)(=O)c1cccnc1C#N	ZINC000295146164	199371301	/nfs/dbraw/zinc/37/13/01/199371301.db2.gz	DSZQIIIJRKOXLC-UHFFFAOYSA-N	-1	3	283.309	0.185	10	30		CCEEHM
CC(=O)OC[C@H]1O[C@@H]([S-])[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000218380431	351957420	/nfs/dbraw/zinc/95/74/20/351957420.db2.gz	LQONQUUTHLMZKC-DBIOUOCHSA-N	-1	3	292.309	0.068	10	30		CCEEHM
CC(=NNC(=N)c1nonc1N)c1ccccc1[O-]	ZINC000005889721	170150740	/nfs/dbraw/zinc/15/07/40/170150740.db2.gz	JQZVYSMRVBVBNN-MKMNVTDBSA-N	-1	3	260.257	0.487	10	30		CCEEHM
N#Cc1ccccc1[N-]S(=O)(=O)N1CCNCC1	ZINC000020247624	171101263	/nfs/dbraw/zinc/10/12/63/171101263.db2.gz	LITRUYPGTDVQME-UHFFFAOYSA-N	-1	3	266.326	0.120	10	30		CCEEHM
O=C([O-])CCNCC(=O)Nc1nnc(C2CC2)o1	ZINC000035386024	172167895	/nfs/dbraw/zinc/16/78/95/172167895.db2.gz	YMACXBCHTGEYAX-UHFFFAOYSA-N	-1	3	254.246	0.599	10	30		CCEEHM
C=CCN(CC(=O)[O-])C(=O)NC[C@H]1CCCN1C	ZINC000225867779	636958178	/nfs/dbraw/zinc/95/81/78/636958178.db2.gz	RFDKMEFHQHXGAW-SNVBAGLBSA-N	-1	3	255.318	0.363	10	30		CCEEHM
CCn1cnc(S(=O)(=O)[N-][C@H]2CCC[C@H]2C#N)c1	ZINC000081685132	260184670	/nfs/dbraw/zinc/18/46/70/260184670.db2.gz	MYHHFNISUOVAOI-UWVGGRQHSA-N	-1	3	268.342	0.874	10	30		CCEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCOC[C@@H]2O)s1	ZINC000599493245	361720762	/nfs/dbraw/zinc/72/07/62/361720762.db2.gz	MEYORYWAUFMCOY-IUCAKERBSA-N	-1	3	288.350	0.048	10	30		CCEEHM
Cc1nn(C)cc1C=[NH+][N-]c1nnc(SCC#N)[n-]1	ZINC000020424186	171190706	/nfs/dbraw/zinc/19/07/06/171190706.db2.gz	YOEQWKPCLOBBTH-LFYBBSHMSA-N	-1	3	276.329	0.908	10	30		CCEEHM
Cn1c(=O)[n-]nc1SCc1ccccc1C#CCO	ZINC000061593238	527021861	/nfs/dbraw/zinc/02/18/61/527021861.db2.gz	KFZWAJSHHWSVKU-UHFFFAOYSA-N	-1	3	275.333	0.745	10	30		CCEEHM
CC(C)(CC(=O)[O-])NC(=O)[C@@H](N)CCCCC#N	ZINC000709484136	977458974	/nfs/dbraw/zinc/45/89/74/977458974.db2.gz	QCGLASKLLXJRIZ-VIFPVBQESA-N	-1	3	255.318	0.767	10	30		CCEEHM
CCN(CCC(=O)[O-])CC(=O)N(CCC#N)CCC#N	ZINC000038025149	174009587	/nfs/dbraw/zinc/00/95/87/174009587.db2.gz	YBXGYRPQSCVNFU-UHFFFAOYSA-N	-1	3	280.328	0.439	10	30		CCEEHM
N#CCCNC(=O)CN1CCCC[C@@H]1CC(=O)[O-]	ZINC000038027687	174013400	/nfs/dbraw/zinc/01/34/00/174013400.db2.gz	QQYAVBJDLWNJDC-SNVBAGLBSA-N	-1	3	253.302	0.345	10	30		CCEEHM
NCC#Cc1ccccc1S(=O)(=O)[N-]c1cnoc1	ZINC000061685870	527155010	/nfs/dbraw/zinc/15/50/10/527155010.db2.gz	ZEBOXEDSOSFJQS-UHFFFAOYSA-N	-1	3	277.305	0.786	10	30		CCEEHM
C=C[C@H](CO)NCCOc1ccccc1C(=O)[O-]	ZINC000717427470	955142297	/nfs/dbraw/zinc/14/22/97/955142297.db2.gz	RQFKXVAOEGHOHY-SNVBAGLBSA-N	-1	3	251.282	0.900	10	30		CCEEHM
N#CCCCC[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C1CC1	ZINC000709458358	977459385	/nfs/dbraw/zinc/45/93/85/977459385.db2.gz	NPDILSCBIVKLIL-GHMZBOCLSA-N	-1	3	267.329	0.767	10	30		CCEEHM
CCOC(=O)C(=N[N-]c1ccccc1C(N)=O)C(C)=O	ZINC000100206194	185707939	/nfs/dbraw/zinc/70/79/39/185707939.db2.gz	GAXISHUNWHNMSB-LFIBNONCSA-N	-1	3	277.280	0.706	10	30		CCEEHM
CS(=O)(=O)[N-]N=Cc1cc(Br)co1	ZINC000308315763	354184312	/nfs/dbraw/zinc/18/43/12/354184312.db2.gz	WSKHOLHNVNGPMP-UHFFFAOYSA-N	-1	3	267.104	0.925	10	30		CCEEHM
C[C@@H](C/N=C/c1ccc(O)c([O-])c1O)N1CCOCC1	ZINC000120535959	389143014	/nfs/dbraw/zinc/14/30/14/389143014.db2.gz	VKWGYARTJGMJFC-CNOAHFENSA-N	-1	3	280.324	0.943	10	30		CCEEHM
CN(CCC#N)C(=O)CN1CCCC[C@@H]1CC(=O)[O-]	ZINC000038027774	174014364	/nfs/dbraw/zinc/01/43/64/174014364.db2.gz	DXWFIURFRYEPCR-LLVKDONJSA-N	-1	3	267.329	0.688	10	30		CCEEHM
CCS(=O)(=O)CCOc1cccc(/C(N)=N/[O-])c1	ZINC000038085820	174096811	/nfs/dbraw/zinc/09/68/11/174096811.db2.gz	CRXILZURQZPRJE-UHFFFAOYSA-N	-1	3	272.326	0.595	10	30		CCEEHM
C=C[C@@H](C(=O)[O-])N1C[C@@H](CO)[C@H](C(F)(F)F)C1	ZINC000710083609	977479007	/nfs/dbraw/zinc/47/90/07/977479007.db2.gz	HJTKFYMIPQMBOR-RNJXMRFFSA-N	-1	3	253.220	0.728	10	30		CCEEHM
COc1cc(C=NNC(=N)N)cc(Br)c1[O-]	ZINC000006372439	170195939	/nfs/dbraw/zinc/19/59/39/170195939.db2.gz	VIEFBTAUYQZWRI-YIXHJXPBSA-N	-1	3	287.117	0.771	10	30		CCEEHM
O=C([O-])CCCNCC(=O)Nc1nnc(C2CC2)o1	ZINC000035423106	172191226	/nfs/dbraw/zinc/19/12/26/172191226.db2.gz	IKGFMYOXPIOUES-UHFFFAOYSA-N	-1	3	268.273	0.989	10	30		CCEEHM
CCOCCOc1ncc([N+](=O)[O-])cc1/C(N)=N/[O-]	ZINC000050442468	520046939	/nfs/dbraw/zinc/04/69/39/520046939.db2.gz	XPODDISGSOMTBS-UHFFFAOYSA-N	-1	3	270.245	0.500	10	30		CCEEHM
C=C[C@H](CO)NC(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC000717501084	944642024	/nfs/dbraw/zinc/64/20/24/944642024.db2.gz	DUPQCKJWTCUBOJ-SNVBAGLBSA-N	-1	3	259.269	0.143	10	30		CCEEHM
C=C[C@H](CO)NC(=O)c1ccc(-c2nn[n-]n2)cc1	ZINC000717501084	944642029	/nfs/dbraw/zinc/64/20/29/944642029.db2.gz	DUPQCKJWTCUBOJ-SNVBAGLBSA-N	-1	3	259.269	0.143	10	30		CCEEHM
COCC(COC)S(=O)(=O)[N-][C@@H]1CCC[C@H]1C#N	ZINC000603303507	363055431	/nfs/dbraw/zinc/05/54/31/363055431.db2.gz	MIMCJQRRWRYHOD-GXSJLCMTSA-N	-1	3	276.358	0.259	10	30		CCEEHM
Cc1nc(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C#N)cn1C	ZINC000061889829	388938162	/nfs/dbraw/zinc/93/81/62/388938162.db2.gz	DGQNTDLTQQRRIF-VHSXEESVSA-N	-1	3	268.342	0.699	10	30		CCEEHM
C#CCNC(=O)CN1CCCC[C@H]1CCC(=O)[O-]	ZINC000050925220	518275101	/nfs/dbraw/zinc/27/51/01/518275101.db2.gz	OVABQAMKZJVQME-NSHDSACASA-N	-1	3	252.314	0.455	10	30		CCEEHM
C[C@H](CC#N)NC(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000701324297	944639188	/nfs/dbraw/zinc/63/91/88/944639188.db2.gz	JWMSVLNEVOJEGS-MRVPVSSYSA-N	-1	3	256.269	0.899	10	30		CCEEHM
C[C@H](CC#N)NC(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000701324297	944639190	/nfs/dbraw/zinc/63/91/90/944639190.db2.gz	JWMSVLNEVOJEGS-MRVPVSSYSA-N	-1	3	256.269	0.899	10	30		CCEEHM
CNC(=S)N/N=C/c1c([O-])c(C)ncc1CO	ZINC000006674472	348005457	/nfs/dbraw/zinc/00/54/57/348005457.db2.gz	FQVJIWGFOGWQFV-YIXHJXPBSA-N	-1	3	254.315	0.016	10	30		CCEEHM
CN(CC#CCN1CCCC1)C(=O)CCC(=O)[O-]	ZINC000027856729	348101846	/nfs/dbraw/zinc/10/18/46/348101846.db2.gz	JTTPGMRULUVVEK-UHFFFAOYSA-N	-1	3	252.314	0.409	10	30		CCEEHM
N#Cc1ccsc1NC(=O)CNCCC(=O)[O-]	ZINC000035386486	172168610	/nfs/dbraw/zinc/16/86/10/172168610.db2.gz	ATMIKJMQDKRZIB-UHFFFAOYSA-N	-1	3	253.283	0.623	10	30		CCEEHM
COc1ccc(C#CCN)cc1[N-]S(C)(=O)=O	ZINC000049587616	523516753	/nfs/dbraw/zinc/51/67/53/523516753.db2.gz	UNAYEXFKTIGNGX-UHFFFAOYSA-N	-1	3	254.311	0.377	10	30		CCEEHM
C[C@@](NC(=O)[C@@H](N)CCCCC#N)(C(=O)[O-])C1CC1	ZINC000691533820	976361974	/nfs/dbraw/zinc/36/19/74/976361974.db2.gz	ZNOAZHQESMUOFK-GWCFXTLKSA-N	-1	3	267.329	0.767	10	30		CCEEHM
C=CCN(CC(F)(F)F)C(=O)[C@H](N)CCC(=O)[O-]	ZINC000708487127	977430042	/nfs/dbraw/zinc/43/00/42/977430042.db2.gz	TUCLMVKHYBQUHZ-SSDOTTSWSA-N	-1	3	268.235	0.755	10	30		CCEEHM
C=C[C@H](CO)NCCOc1cccc(C(=O)[O-])c1	ZINC000717426670	977899170	/nfs/dbraw/zinc/89/91/70/977899170.db2.gz	MFHDJCFKUJMVJI-LLVKDONJSA-N	-1	3	251.282	0.900	10	30		CCEEHM