smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c([O-])c(N=Nc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000004972474	181181888	/nfs/dbraw/zinc/18/18/88/181181888.db2.gz	ANFZKQSIKLMDKK-UHFFFAOYSA-N	-1	0	305.250	0.413	40	30		DCEBRM
O=C([O-])C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(F)cc1	ZINC000062710934	257129032	/nfs/dbraw/zinc/12/90/32/257129032.db2.gz	REVRFKLZGMEZRU-SNVBAGLBSA-N	-1	0	304.277	0.756	40	30		DCEBRM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)[O-]	ZINC000252516711	257106609	/nfs/dbraw/zinc/10/66/09/257106609.db2.gz	WAZRPIAXAACCIR-BZPMIXESSA-N	-1	0	323.326	0.910	40	30		DCEBRM
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCC(=O)[O-]	ZINC000006170061	533481271	/nfs/dbraw/zinc/48/12/71/533481271.db2.gz	LVSCLDYKSUQCQY-LNKIKWGQSA-N	-1	0	317.754	0.979	40	30		DCEBRM
N#Cc1sccc1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	ZINC000593271515	397346267	/nfs/dbraw/zinc/34/62/67/397346267.db2.gz	GWVCRTBAKHAUBX-ZETCQYMHSA-N	-1	0	302.333	0.094	40	30		DCEBRM
CCn1c(=O)c(/C(C)=N/C[C@@H](O)CO)c([O-])c2ccccc21	ZINC000101156809	415593086	/nfs/dbraw/zinc/59/30/86/415593086.db2.gz	LUZMMBJCCAAKSD-JDAJCMJVSA-N	-1	0	304.346	0.889	40	30		DCEBRM
COC(=O)[C@@]1(CC(=O)C(C)(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005713531	291675186	/nfs/dbraw/zinc/67/51/86/291675186.db2.gz	UDYJSHVPJGVVTP-UHLUBPPHSA-N	-1	0	311.363	0.048	40	30		DCEBRM
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218141341	395841604	/nfs/dbraw/zinc/84/16/04/395841604.db2.gz	WAZRPIAXAACCIR-MBNYWOFBSA-N	-1	0	323.326	0.910	40	30		DCEBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC#N	ZINC000408921258	533717689	/nfs/dbraw/zinc/71/76/89/533717689.db2.gz	BMQZXHIBMQGPBW-UHFFFAOYSA-N	-1	0	301.258	0.347	40	30		DCEBRM
CCCCOC(=O)[C@H](C)O/N=C(/C(=O)[O-])c1nsc(N)n1	ZINC000095933670	528564429	/nfs/dbraw/zinc/56/44/29/528564429.db2.gz	HBJZQUOXCNYJOA-JOCIYDPTSA-N	-1	0	316.339	0.657	40	30		DCEBRM
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)[O-])cc1	ZINC000103594155	257121783	/nfs/dbraw/zinc/12/17/83/257121783.db2.gz	JUXVBKVSLBZEIJ-NSHDSACASA-N	-1	0	316.313	0.626	40	30		DCEBRM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO	ZINC000217437153	395839457	/nfs/dbraw/zinc/83/94/57/395839457.db2.gz	ZPPBYGHAXRHGTD-UHFFFAOYSA-N	-1	0	314.363	0.643	40	30		DCEBRM
O=C([O-])c1cccc([N+](=O)[O-])c1N1CCN(CC#CCO)CC1	ZINC000006667067	304265449	/nfs/dbraw/zinc/26/54/49/304265449.db2.gz	WRELIIJZMKMRMP-UHFFFAOYSA-N	-1	0	319.317	0.411	40	30		DCEBRM
CC(=O)C(C(=O)N1CCOCC1)=C1SC(C(=O)[O-])S1	ZINC000062716054	257128687	/nfs/dbraw/zinc/12/86/87/257128687.db2.gz	GSAYKJWZPLWDPV-UHFFFAOYSA-N	-1	0	303.361	0.537	40	30		DCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc([N+](=O)[O-])c1	ZINC000096524683	395754426	/nfs/dbraw/zinc/75/44/26/395754426.db2.gz	FLIFLKUACGERLW-IUZMTQGWSA-N	-1	0	302.308	0.569	40	30		DCEBRM
Cc1nn(-c2nc(C)cc(C)n2)c([N-]S(C)(=O)=O)c1C#N	ZINC000014608428	395689631	/nfs/dbraw/zinc/68/96/31/395689631.db2.gz	YROHCBWMMJGGEC-UHFFFAOYSA-N	-1	0	306.351	0.831	40	30		DCEBRM
CCOC(=O)c1c(C#N)[n-]c(C(=O)OC)c1CCC(=O)OC	ZINC000001665509	395681125	/nfs/dbraw/zinc/68/11/25/395681125.db2.gz	IMHWYJMVQHGWHO-UHFFFAOYSA-N	-1	0	308.290	0.955	40	30		DCEBRM
COc1cc(C=NNc2n[n-]c(=S)n2N)ccc1OCCO	ZINC000006641937	415134542	/nfs/dbraw/zinc/13/45/42/415134542.db2.gz	ULISZMWLOCXWMG-VGOFMYFVSA-N	-1	0	324.366	0.106	40	30		DCEBRM
O=C([O-])[C@H](CS)N[C@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000104227764	415622995	/nfs/dbraw/zinc/62/29/95/415622995.db2.gz	DHQBCVKVMSAIOG-QWRGUYRKSA-N	-1	0	308.359	0.287	40	30		DCEBRM
N#CCCN(CCC#N)[C@H](Cc1cn(CCC#N)cn1)C(=O)[O-]	ZINC000017302410	526455876	/nfs/dbraw/zinc/45/58/76/526455876.db2.gz	IQBIPWSBSBQKND-CQSZACIVSA-N	-1	0	314.349	0.922	40	30		DCEBRM
O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(F)cc1	ZINC000103584598	257121123	/nfs/dbraw/zinc/12/11/23/257121123.db2.gz	REVRFKLZGMEZRU-JTQLQIEISA-N	-1	0	304.277	0.756	40	30		DCEBRM
C=CCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217589093	201520042	/nfs/dbraw/zinc/52/00/42/201520042.db2.gz	LVVGRFTZKAAKDA-UHFFFAOYSA-N	-1	0	300.336	0.253	40	30		DCEBRM
Nc1nonc1/C(=N/[O-])NCCNc1ccc([N+](=O)[O-])cc1	ZINC000016428629	331567068	/nfs/dbraw/zinc/56/70/68/331567068.db2.gz	FSXHSUYNBHGSBD-UHFFFAOYSA-N	-1	0	307.270	0.398	40	30		DCEBRM
C=CCNS(=O)(=O)c1ccc(NCCOC)c(C(=O)[O-])c1	ZINC000217568431	201518994	/nfs/dbraw/zinc/51/89/94/201518994.db2.gz	JKGRHBAFDIRRRC-UHFFFAOYSA-N	-1	0	314.363	0.907	40	30		DCEBRM
O=C([O-])[C@@H](CCS)n1ccc2c(cnc3ncnn32)c1=O	ZINC000038784253	183010249	/nfs/dbraw/zinc/01/02/49/183010249.db2.gz	WTLUZGMKIVMQNN-SECBINFHSA-N	-1	0	305.319	0.385	40	30		DCEBRM
CCOC([O-])=NS(=O)(=O)c1ncccc1C(=O)N(C)C	ZINC000002513921	395681615	/nfs/dbraw/zinc/68/16/15/395681615.db2.gz	ZXPKRPDKCIKQOF-UHFFFAOYSA-N	-1	0	301.324	0.423	40	30		DCEBRM
Cc1nc(=O)[n-]c(SCC(=O)NCc2ccco2)c1C#N	ZINC000010255229	395685965	/nfs/dbraw/zinc/68/59/65/395685965.db2.gz	PAFBQWPRQSXCST-UHFFFAOYSA-N	-1	0	304.331	0.952	40	30		DCEBRM
Cc1cc(C(=O)[O-])ccc1NN=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000038290770	301155306	/nfs/dbraw/zinc/15/53/06/301155306.db2.gz	APCFFOCQYYFVOX-UHFFFAOYSA-N	-1	0	318.289	0.512	40	30		DCEBRM
CN1C(=O)C(=NNc2cccc(C(=O)[O-])c2)C(=O)N(C)C1=O	ZINC000038290762	289790671	/nfs/dbraw/zinc/79/06/71/289790671.db2.gz	PLGJQFCLUFUKFU-UHFFFAOYSA-N	-1	0	304.262	0.203	40	30		DCEBRM
C=C(C)C(=O)Nc1cccc(S(=O)(=O)[N-]S(C)(=O)=O)c1	ZINC000148231799	395968313	/nfs/dbraw/zinc/96/83/13/395968313.db2.gz	PTJLBSITNWPUPN-UHFFFAOYSA-N	-1	0	318.376	0.439	40	30		DCEBRM
CCCCOC(=O)[C@@H](C)O/N=C(/C(=O)[O-])c1nsc(N)n1	ZINC000095933669	415564221	/nfs/dbraw/zinc/56/42/21/415564221.db2.gz	HBJZQUOXCNYJOA-QMVKEOHCSA-N	-1	0	316.339	0.657	40	30		DCEBRM
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1scnc1C(=O)[O-]	ZINC000572717855	417463979	/nfs/dbraw/zinc/46/39/79/417463979.db2.gz	GYJSZGDCPAFIFU-YUMQZZPRSA-N	-1	0	318.376	0.711	40	30		DCEBRM
N#CCC[C@H](C(=O)[O-])C(=O)CN1C(=O)c2ccccc2C1=O	ZINC000001707590	395681121	/nfs/dbraw/zinc/68/11/21/395681121.db2.gz	PQYFHQJOLIUTID-NSHDSACASA-N	-1	0	300.270	0.856	40	30		DCEBRM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCOC	ZINC000217437271	395839137	/nfs/dbraw/zinc/83/91/37/395839137.db2.gz	CWZMUWNIUQCNRM-UHFFFAOYSA-N	-1	0	314.363	0.907	40	30		DCEBRM
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218141500	395841250	/nfs/dbraw/zinc/84/12/50/395841250.db2.gz	WAZRPIAXAACCIR-SGMGOOAPSA-N	-1	0	323.326	0.910	40	30		DCEBRM
C[C@@H](C(=O)[O-])N(C)S(=O)(=O)Cc1cc(C#N)ccc1F	ZINC000362240598	262014497	/nfs/dbraw/zinc/01/44/97/262014497.db2.gz	XQIQUCZWBUOVHD-QMMMGPOBSA-N	-1	0	300.311	0.932	40	30		DCEBRM
Cc1ccccc1C(=O)C1=C2NCCN2C(=O)[C@@H]1CC(=O)[O-]	ZINC000062716250	257129044	/nfs/dbraw/zinc/12/90/44/257129044.db2.gz	WPGYRCGLCOZEMG-LLVKDONJSA-N	-1	0	300.314	0.926	40	30		DCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)[O-]	ZINC000252516673	257106244	/nfs/dbraw/zinc/10/62/44/257106244.db2.gz	VWWZQTIOWZFECI-LOWVWBTDSA-N	-1	0	309.299	0.520	40	30		DCEBRM
N#CCC[C@@H](C(=O)[O-])C(=O)CN1C(=O)c2ccccc2C1=O	ZINC000017430551	395690759	/nfs/dbraw/zinc/69/07/59/395690759.db2.gz	PQYFHQJOLIUTID-LLVKDONJSA-N	-1	0	300.270	0.856	40	30		DCEBRM
CCNC1N=N[C@](C)(c2c([O-])c3ccccc3n(CC)c2=O)N1	ZINC000005414789	181240579	/nfs/dbraw/zinc/24/05/79/181240579.db2.gz	YAYOILHZMJESOU-MRXNPFEDSA-N	-1	0	315.377	0.973	40	30		DCEBRM
N#Cc1sccc1S(=O)(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC000593271514	397346431	/nfs/dbraw/zinc/34/64/31/397346431.db2.gz	GWVCRTBAKHAUBX-SSDOTTSWSA-N	-1	0	302.333	0.094	40	30		DCEBRM
CC(=Nn1c(=O)cc([O-])[nH]c1=S)c1ccc([N+](=O)[O-])cc1	ZINC000005620784	181264341	/nfs/dbraw/zinc/26/43/41/181264341.db2.gz	QDHGRPAYQUNJRF-VGOFMYFVSA-N	-1	0	306.303	0.952	40	30		DCEBRM
COC(=O)c1[n-]c(=O)c(C#N)c(C(=O)OC)c1-c1ccccn1	ZINC000001588961	395681026	/nfs/dbraw/zinc/68/10/26/395681026.db2.gz	LRXQNJOCISTVTI-UHFFFAOYSA-N	-1	0	313.269	0.882	40	30		DCEBRM
O=c1nncc(NCCN=Cc2ccc([N+](=O)[O-])cc2[O-])[nH]1	ZINC000028629430	1171416118	/nfs/dbraw/zinc/41/61/18/1171416118.db2.gz	BGGMEUSWTCAVCD-MLPAPPSSSA-N	-1	0	304.266	0.310	40	30		DCEBRM
COc1cc(NC(C)=O)c(OC)cc1N=Nc1c(C)[n-][nH]c1=O	ZINC000008623652	395684828	/nfs/dbraw/zinc/68/48/28/395684828.db2.gz	DSSATZSFAIOPEV-UHFFFAOYSA-N	-1	0	319.321	0.936	40	30		DCEBRM
Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)[O-])cc1	ZINC000103584604	257121412	/nfs/dbraw/zinc/12/14/12/257121412.db2.gz	OPBYMOYJRJVMDW-NSHDSACASA-N	-1	0	300.314	0.926	40	30		DCEBRM
NS(=O)(=O)c1ccc([N-]N=C(Br)[N+](=O)[O-])cc1	ZINC000020458009	182220135	/nfs/dbraw/zinc/22/01/35/182220135.db2.gz	NIHNFENLTVZCLF-YRNVUSSQSA-N	-1	0	323.128	0.689	40	30		DCEBRM
C=CCNS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1	ZINC000217568344	395839252	/nfs/dbraw/zinc/83/92/52/395839252.db2.gz	GSDVUKCPYGIZPK-UHFFFAOYSA-N	-1	0	314.363	0.643	40	30		DCEBRM
CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)[O-]	ZINC000016697167	278418188	/nfs/dbraw/zinc/41/81/88/278418188.db2.gz	OGGZSVXCHFNXKA-SFYZADRCSA-N	-1	0	309.340	0.425	40	30		DCEBRM
Cc1c(C#N)c(=O)n(C[C@H](C)O)c([O-])c1CN1CCCOC1	ZINC000096193245	1175868330	/nfs/dbraw/zinc/86/83/30/1175868330.db2.gz	FTNLGKODVOLDPG-JTQLQIEISA-N	-1	0	307.350	0.295	40	30		DCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218129015	257130530	/nfs/dbraw/zinc/13/05/30/257130530.db2.gz	VWWZQTIOWZFECI-NQBHXWOUSA-N	-1	0	309.299	0.520	40	30		DCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096524678	395754404	/nfs/dbraw/zinc/75/44/04/395754404.db2.gz	CENNNYTZAOOVQD-PJSNMCHCSA-N	-1	0	302.308	0.569	40	30		DCEBRM
C[C@H](C(=O)[O-])N(C)S(=O)(=O)Cc1cc(C#N)ccc1F	ZINC000362240597	262014473	/nfs/dbraw/zinc/01/44/73/262014473.db2.gz	XQIQUCZWBUOVHD-MRVPVSSYSA-N	-1	0	300.311	0.932	40	30		DCEBRM
O=C([O-])C/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1	ZINC000015057278	304027144	/nfs/dbraw/zinc/02/71/44/304027144.db2.gz	JRHGXNRYYRCDMM-KTKRTIGZSA-N	-1	0	303.299	0.653	40	30		DCEBRM
CCn1c(=O)c(/C(C)=N/C[C@H](O)CO)c([O-])c2ccccc21	ZINC000101156807	415593912	/nfs/dbraw/zinc/59/39/12/415593912.db2.gz	LUZMMBJCCAAKSD-MUOOZZNISA-N	-1	0	304.346	0.889	40	30		DCEBRM
C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217457212	201517000	/nfs/dbraw/zinc/51/70/00/201517000.db2.gz	XMUVDLFBWLAVDS-UHFFFAOYSA-N	-1	0	300.336	0.253	40	30		DCEBRM
COC(=O)/C(Cc1cccc(OC(C)=O)c1C(=O)OC)=N/[O-]	ZINC000016951539	182065951	/nfs/dbraw/zinc/06/59/51/182065951.db2.gz	FRZZDMIJXUZEIP-XNTDXEJSSA-N	-1	0	309.274	0.944	40	30		DCEBRM
C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc(O)cc1O	ZINC000006691633	181370885	/nfs/dbraw/zinc/37/08/85/181370885.db2.gz	ASTQZAVMJUHWBB-WRCICQQISA-N	-1	0	323.330	0.884	40	30		DCEBRM
C=CCNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000217568239	201518319	/nfs/dbraw/zinc/51/83/19/201518319.db2.gz	DSKOPMZFQDMMLC-UHFFFAOYSA-N	-1	0	300.336	0.253	40	30		DCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218129172	257130701	/nfs/dbraw/zinc/13/07/01/257130701.db2.gz	VWWZQTIOWZFECI-DMDPSCGWSA-N	-1	0	309.299	0.520	40	30		DCEBRM
C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCOC	ZINC000217464580	395839092	/nfs/dbraw/zinc/83/90/92/395839092.db2.gz	YMUZYTDATNWTTC-UHFFFAOYSA-N	-1	0	314.363	0.907	40	30		DCEBRM
COC(=O)/C(Cc1cccc(OC(C)=O)c1C(=O)OC)=N\[O-]	ZINC000104254219	415624137	/nfs/dbraw/zinc/62/41/37/415624137.db2.gz	FRZZDMIJXUZEIP-GDNBJRDFSA-N	-1	0	309.274	0.944	40	30		DCEBRM
C/C(=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc(O)cc1O	ZINC000006691629	181370755	/nfs/dbraw/zinc/37/07/55/181370755.db2.gz	ASTQZAVMJUHWBB-YSIZRHRHSA-N	-1	0	323.330	0.884	40	30		DCEBRM
O=C([O-])[C@H](CCS)n1ccc2c(cnc3ncnn32)c1=O	ZINC000038784251	183010570	/nfs/dbraw/zinc/01/05/70/183010570.db2.gz	WTLUZGMKIVMQNN-VIFPVBQESA-N	-1	0	305.319	0.385	40	30		DCEBRM
Cc1cccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c1C(=O)[O-]	ZINC000038290767	395731748	/nfs/dbraw/zinc/73/17/48/395731748.db2.gz	UHNAOLUCBYEBNV-UHFFFAOYSA-N	-1	0	318.289	0.512	40	30		DCEBRM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218141431	257130737	/nfs/dbraw/zinc/13/07/37/257130737.db2.gz	WAZRPIAXAACCIR-OUCADQQQSA-N	-1	0	323.326	0.910	40	30		DCEBRM
Cc1cccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)[O-])c1	ZINC000095920176	257136685	/nfs/dbraw/zinc/13/66/85/257136685.db2.gz	GPIGXXYXGFUROC-NSHDSACASA-N	-1	0	300.314	0.926	40	30		DCEBRM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000113852978	415720543	/nfs/dbraw/zinc/72/05/43/415720543.db2.gz	GAEDAHUIDIHTLD-UHFFFAOYSA-N	-1	0	300.270	0.457	40	30		DCEBRM
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)/C=C/C(=O)[O-])n1	ZINC000010382140	301260864	/nfs/dbraw/zinc/26/08/64/301260864.db2.gz	GGFSHPBQFGVHCF-ONEGZZNKSA-N	-1	0	312.289	0.730	40	30		DCEBRM
COc1ccc(S(=O)(=O)NC[C@@H](C)C#N)cc1CC(=O)[O-]	ZINC000545546382	341129757	/nfs/dbraw/zinc/12/97/57/341129757.db2.gz	ZOVAGIJUMMFPFY-VIFPVBQESA-N	-1	0	312.347	0.760	40	30		DCEBRM
O=C([O-])[C@H](CS)N[C@@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000005485886	181248493	/nfs/dbraw/zinc/24/84/93/181248493.db2.gz	DHQBCVKVMSAIOG-MNOVXSKESA-N	-1	0	308.359	0.287	40	30		DCEBRM
COc1cccc(-c2nc(SCC(N)=O)[n-]c(=O)c2C#N)c1	ZINC000016952502	182065664	/nfs/dbraw/zinc/06/56/64/182065664.db2.gz	LWQHMRAXSZFMEK-UHFFFAOYSA-N	-1	0	316.342	0.895	40	30		DCEBRM
CC(=O)C(C(=O)NC[C@H]1CCCO1)=C1SC(C(=O)[O-])S1	ZINC000062716067	257129188	/nfs/dbraw/zinc/12/91/88/257129188.db2.gz	LHHUBAZTPVKARP-OJYJAAIMSA-N	-1	0	317.388	0.973	40	30		DCEBRM
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218129247	395841598	/nfs/dbraw/zinc/84/15/98/395841598.db2.gz	VWWZQTIOWZFECI-GMXVVIOVSA-N	-1	0	309.299	0.520	40	30		DCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)[O-]	ZINC000252516674	257106450	/nfs/dbraw/zinc/10/64/50/257106450.db2.gz	VWWZQTIOWZFECI-WZRBSPASSA-N	-1	0	309.299	0.520	40	30		DCEBRM
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)[O-]	ZINC000252516712	257106260	/nfs/dbraw/zinc/10/62/60/257106260.db2.gz	WAZRPIAXAACCIR-SCRDCRAPSA-N	-1	0	323.326	0.910	40	30		DCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096524677	395754431	/nfs/dbraw/zinc/75/44/31/395754431.db2.gz	CENNNYTZAOOVQD-IUZMTQGWSA-N	-1	0	302.308	0.569	40	30		DCEBRM
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)[O-])cc1	ZINC000062716241	257128816	/nfs/dbraw/zinc/12/88/16/257128816.db2.gz	JUXVBKVSLBZEIJ-LLVKDONJSA-N	-1	0	316.313	0.626	40	30		DCEBRM
Cc1cccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)[O-])c1	ZINC000062716247	257128910	/nfs/dbraw/zinc/12/89/10/257128910.db2.gz	GPIGXXYXGFUROC-LLVKDONJSA-N	-1	0	300.314	0.926	40	30		DCEBRM
C=CC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	ZINC000225313238	416327760	/nfs/dbraw/zinc/32/77/60/416327760.db2.gz	SBFSMCOAPDSUGF-UHFFFAOYSA-N	-1	0	304.397	0.987	40	30		DCEBRM
C#CCOc1cc(OC)ccc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408801697	527090942	/nfs/dbraw/zinc/09/09/42/527090942.db2.gz	BBSPDUBBWZDYHK-UHFFFAOYSA-N	-1	0	300.270	0.457	40	30		DCEBRM
O=C([O-])[C@@H](CS)N[C@@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000005485889	181248388	/nfs/dbraw/zinc/24/83/88/181248388.db2.gz	DHQBCVKVMSAIOG-GHMZBOCLSA-N	-1	0	308.359	0.287	40	30		DCEBRM
Cc1ccc(C=NNc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000031647439	395707807	/nfs/dbraw/zinc/70/78/07/395707807.db2.gz	ZARYHVFUECWKIY-PXNMLYILSA-N	-1	0	312.333	0.715	40	30		DCEBRM
CN1C(=O)C(=NNc2ccc(C(=O)[O-])cc2)C(=O)N(C)C1=O	ZINC000038290760	395732026	/nfs/dbraw/zinc/73/20/26/395732026.db2.gz	SCACJYRVIAQJST-UHFFFAOYSA-N	-1	0	304.262	0.203	40	30		DCEBRM
COC(=O)[C@]1(CC(=O)C(C)(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005713524	181275235	/nfs/dbraw/zinc/27/52/35/181275235.db2.gz	UDYJSHVPJGVVTP-WPPNPWJKSA-N	-1	0	311.363	0.048	40	30		DCEBRM
COC(=O)[C@]1(CC(=O)C(C)(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005713521	181275644	/nfs/dbraw/zinc/27/56/44/181275644.db2.gz	UDYJSHVPJGVVTP-FUXBKTLASA-N	-1	0	311.363	0.048	40	30		DCEBRM
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218141265	257130507	/nfs/dbraw/zinc/13/05/07/257130507.db2.gz	WAZRPIAXAACCIR-YRGRVCCFSA-N	-1	0	323.326	0.910	40	30		DCEBRM
CCOC1(OCC)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C1[N+](=O)[O-]	ZINC000104081755	286009304	/nfs/dbraw/zinc/00/93/04/286009304.db2.gz	FOCLSSCHHKUTBQ-UHFFFAOYSA-N	-1	0	303.227	0.431	40	30		DCEBRM
Cc1ccccc1C(=O)C1=C2NCCN2C(=O)[C@H]1CC(=O)[O-]	ZINC000095920179	257136240	/nfs/dbraw/zinc/13/62/40/257136240.db2.gz	WPGYRCGLCOZEMG-NSHDSACASA-N	-1	0	300.314	0.926	40	30		DCEBRM
CC(=O)[N-]S(=O)(=O)c1ccc(NN=C(C#N)C(N)=O)cc1	ZINC000001578213	257231348	/nfs/dbraw/zinc/23/13/48/257231348.db2.gz	UHIKEVPEQUMMBV-XNTDXEJSSA-N	-1	0	309.307	0.128	40	30		DCEBRM
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000005018784	181191683	/nfs/dbraw/zinc/19/16/83/181191683.db2.gz	UXKQCXHYKHXKMC-XYOKQWHBSA-N	-1	0	300.270	0.676	40	30		DCEBRM
O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O	ZINC000016430335	415155341	/nfs/dbraw/zinc/15/53/41/415155341.db2.gz	AOCLKLOOJJFEKK-CZALDQMUSA-N	-1	0	312.263	0.584	40	30		DCEBRM
N#Cc1cn(Cc2nc(Cc3ccccc3)no2)c(=O)[n-]c1=O	ZINC000504222574	416662848	/nfs/dbraw/zinc/66/28/48/416662848.db2.gz	GDNUYRAELHXEDN-UHFFFAOYSA-N	-1	0	309.285	0.843	40	30		DCEBRM
O=c1nncc(NCCN=Cc2ccc([N+](=O)[O-])cc2[O-])[nH]1	ZINC000138558303	1178796425	/nfs/dbraw/zinc/79/64/25/1178796425.db2.gz	BGGMEUSWTCAVCD-AWNIVKPZSA-N	-1	0	304.266	0.310	40	30		DCEBRM
C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCO	ZINC000217460919	201516958	/nfs/dbraw/zinc/51/69/58/201516958.db2.gz	WLCOEDFHLXCHJT-UHFFFAOYSA-N	-1	0	314.363	0.643	40	30		DCEBRM
O=C1c2nc[n-]c2C(=O)C(SCCO)=C1SCCO	ZINC000001668072	395681166	/nfs/dbraw/zinc/68/11/66/395681166.db2.gz	CJVWPQABKJLKAK-UHFFFAOYSA-N	-1	0	300.361	0.451	40	30	in-vitro	DCEBRM
CCNC(=S)N/N=C/c1ccc(OCC(=O)[O-])c(OC)c1	ZINC000059156631	257217312	/nfs/dbraw/zinc/21/73/12/257217312.db2.gz	GGRMLODVFRYIIZ-VIZOYTHASA-N	-1	0	311.363	0.977	40	30		DCEBRM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217437040	395839015	/nfs/dbraw/zinc/83/90/15/395839015.db2.gz	BKXROVGZDXMFDG-UHFFFAOYSA-N	-1	0	300.336	0.253	40	30		DCEBRM
O=C([O-])[C@@H](CS)N[C@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000104227769	236893123	/nfs/dbraw/zinc/89/31/23/236893123.db2.gz	DHQBCVKVMSAIOG-WDEREUQCSA-N	-1	0	308.359	0.287	40	30		DCEBRM
C=CCNc1ccc(S(=O)(=O)NCCOC)cc1C(=O)[O-]	ZINC000217596580	201521241	/nfs/dbraw/zinc/52/12/41/201521241.db2.gz	HVWWHRBHFJVHGS-UHFFFAOYSA-N	-1	0	314.363	0.907	40	30		DCEBRM
Cc1cc(C)c(NN=C2C(=O)[N-]C(=O)NC2=O)c([N+](=O)[O-])c1	ZINC000408720513	301190177	/nfs/dbraw/zinc/19/01/77/301190177.db2.gz	SGGFNMRCISYGBJ-UHFFFAOYSA-N	-1	0	305.250	0.346	40	30		DCEBRM
Cc1ccc(C(=O)[O-])cc1NN=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000038290771	301533434	/nfs/dbraw/zinc/53/34/34/301533434.db2.gz	XINJKPBETRHGOI-UHFFFAOYSA-N	-1	0	318.289	0.512	40	30		DCEBRM
COC(=O)[C@@]1(CC(=O)C(C)(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005713533	291675283	/nfs/dbraw/zinc/67/52/83/291675283.db2.gz	UDYJSHVPJGVVTP-CPFSXVBKSA-N	-1	0	311.363	0.048	40	30		DCEBRM
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)[O-]	ZINC000218129083	395841262	/nfs/dbraw/zinc/84/12/62/395841262.db2.gz	VWWZQTIOWZFECI-NTZNESFSSA-N	-1	0	309.299	0.520	40	30		DCEBRM
O=C1[N-]C(=O)C(=NNc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1	ZINC000408730205	397358297	/nfs/dbraw/zinc/35/82/97/397358297.db2.gz	GBIARRNMDRSPKX-UHFFFAOYSA-N	-1	0	311.641	0.382	40	30		DCEBRM
CS(=O)(=O)O[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccccc2)C1	ZINC000022113867	182309211	/nfs/dbraw/zinc/30/92/11/182309211.db2.gz	ZLUIBJGFQFHEPT-QWRGUYRKSA-N	-1	0	313.331	0.331	40	30		DCEBRM
CC(=O)C(C(=O)NC[C@@H]1CCCO1)=C1SC(C(=O)[O-])S1	ZINC000062716066	257128737	/nfs/dbraw/zinc/12/87/37/257128737.db2.gz	LHHUBAZTPVKARP-KAJCPDDVSA-N	-1	0	317.388	0.973	40	30		DCEBRM
N#CCCN(CCC#N)[C@@H](Cc1cn(CCC#N)cn1)C(=O)[O-]	ZINC000001676500	395681091	/nfs/dbraw/zinc/68/10/91/395681091.db2.gz	IQBIPWSBSBQKND-AWEZNQCLSA-N	-1	0	314.349	0.922	40	30		DCEBRM
O=C1[N-]C(=O)C(=NNc2ccc(C(F)(F)F)cc2)C(=O)N1	ZINC000107896753	661295788	/nfs/dbraw/zinc/29/57/88/661295788.db2.gz	YTMUBWDZUDIHDC-UHFFFAOYSA-N	-1	0	300.196	0.839	40	30		DCEBRM
C=C[C@](C)(CC/C=C(\C)C(=O)[O-])O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000033953921	415185083	/nfs/dbraw/zinc/18/50/83/415185083.db2.gz	SUXYTSNUWGRMRJ-XTHZRIGOSA-N	-1	0	316.350	0.198	40	30	biogenic,in-vitro	DCEBRM
CNC(N=N)NS(=O)(=O)c1cc(C)c(Cl)cc1[S-]	ZINC000006484371	181344418	/nfs/dbraw/zinc/34/44/18/181344418.db2.gz	NMVMSNZVZFUZRP-UHFFFAOYSA-N	-1	0	308.816	0.665	40	30		DCEBRM
CC(C)(C)OC(=O)CO/N=C(/C(=O)[O-])c1csc(N)n1	ZINC000021302894	182271561	/nfs/dbraw/zinc/27/15/61/182271561.db2.gz	XSQPXYAKVKORFJ-RIYZIHGNSA-N	-1	0	301.324	0.872	40	30		DCEBRM
O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O	ZINC000016430338	415154665	/nfs/dbraw/zinc/15/46/65/415154665.db2.gz	AOCLKLOOJJFEKK-YDACCABYSA-N	-1	0	312.263	0.584	40	30		DCEBRM
Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)[O-])cc1	ZINC000062710940	257129119	/nfs/dbraw/zinc/12/91/19/257129119.db2.gz	OPBYMOYJRJVMDW-LLVKDONJSA-N	-1	0	300.314	0.926	40	30		DCEBRM
COC(=O)c1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000005817856	395682884	/nfs/dbraw/zinc/68/28/84/395682884.db2.gz	DBVOCXYTDXDQFW-UHFFFAOYSA-N	-1	0	306.303	0.612	40	30		DCEBRM
Nn1cnnc1N=NCc1ccc(-c2ccccc2C(=O)[O-])o1	ZINC000408973999	417166078	/nfs/dbraw/zinc/16/60/78/417166078.db2.gz	UCOYSYBXXMZFAR-FRKPEAEDSA-N	-1	0	312.289	1.396	40	30		DCEBRM
CCNC1N=N[C@@](C)(c2c([O-])c3ccccc3n(CC)c2=O)N1	ZINC000005414793	181240650	/nfs/dbraw/zinc/24/06/50/181240650.db2.gz	YAYOILHZMJESOU-INIZCTEOSA-N	-1	0	315.377	0.973	40	30		DCEBRM
C=CCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)[O-]	ZINC000217592835	201520025	/nfs/dbraw/zinc/52/00/25/201520025.db2.gz	SHHHAPLTKZWPDO-UHFFFAOYSA-N	-1	0	314.363	0.643	40	30		DCEBRM
Cc1nn(C)c(C)c1/C=C/C(=O)c1c([O-])[nH]c(=O)sc1=O	ZINC000036621287	395723779	/nfs/dbraw/zinc/72/37/79/395723779.db2.gz	GUEGOICVSZIBQW-SNAWJCMRSA-N	-1	0	307.331	0.749	40	30		DCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc([N+](=O)[O-])c1	ZINC000096524684	395754410	/nfs/dbraw/zinc/75/44/10/395754410.db2.gz	FLIFLKUACGERLW-PJSNMCHCSA-N	-1	0	302.308	0.569	40	30		DCEBRM
C=CC[C@H]1N(CCCOC)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3	ZINC000004099732	415128096	/nfs/dbraw/zinc/12/80/96/415128096.db2.gz	BZHVGNCPPJLVLZ-GUYIQFIESA-N	-1	0	307.346	0.834	40	30		DCEBRM
COc1ccc(S(=O)(=O)NC[C@H](C)C#N)cc1CC(=O)[O-]	ZINC000545546375	341129750	/nfs/dbraw/zinc/12/97/50/341129750.db2.gz	ZOVAGIJUMMFPFY-SECBINFHSA-N	-1	0	312.347	0.760	40	30		DCEBRM
Cc1c(C#N)c(=O)n(C[C@@H](C)O)c([O-])c1CN1CCCOC1	ZINC000096193244	1175868001	/nfs/dbraw/zinc/86/80/01/1175868001.db2.gz	FTNLGKODVOLDPG-SNVBAGLBSA-N	-1	0	307.350	0.295	40	30		DCEBRM