smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1	ZINC000004341267	204038999	/nfs/dbraw/zinc/03/89/99/204038999.db2.gz	ZBIUKUBIIUMXRL-NTEUORMPSA-N	-1	0	375.858	4.444	10	10		GICERM
CCOc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)[O-])cc3)SC2=S)cc1	ZINC000006508356	204180776	/nfs/dbraw/zinc/18/07/76/204180776.db2.gz	QKJFOAXMFSJFSO-LFIBNONCSA-N	-1	0	385.466	4.189	10	10		GICERM
CC(C)c1cc(OCC(=O)[O-])nc(Nc2ccccc2C(=O)c2ccccc2)n1	ZINC000073700832	205031765	/nfs/dbraw/zinc/03/17/65/205031765.db2.gz	BRKBVIAWGAWPMV-UHFFFAOYSA-N	-1	0	391.427	4.038	10	10		GICERM
O=C(c1ccccc1)c1ccccc1[N-]S(=O)(=O)c1cccc2cccnc21	ZINC000028225937	206034621	/nfs/dbraw/zinc/03/46/21/206034621.db2.gz	PTYQLFWFXFEFGV-UHFFFAOYSA-N	-1	0	388.448	4.267	10	10		GICERM
Cc1ccc(N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])n2nnc3ccccc32)c(C)c1	ZINC000036015017	205002845	/nfs/dbraw/zinc/00/28/45/205002845.db2.gz	XKMPXMCSNDJRKK-OAQYLSRUSA-N	-1	0	389.415	4.321	10	10		GICERM
Cc1c(Cl)cccc1-c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)o1	ZINC000001178812	206363424	/nfs/dbraw/zinc/36/34/24/206363424.db2.gz	BAFOYBQEGQIKGA-SFQUDFHCSA-N	-1	0	378.815	4.370	10	10		GICERM
O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=Cc1ccc2c(c1)OCO2	ZINC000000756244	527047040	/nfs/dbraw/zinc/04/70/40/527047040.db2.gz	KTDFLQWJYAXXFF-MHWRWJLKSA-N	-1	0	386.363	4.075	10	10		GICERM
CC(=O)Oc1ccc([C@H]2Nc3c(C(=O)[O-])ccc([N+](=O)[O-])c3[C@H]3C=CC[C@H]32)cc1	ZINC000004706707	570396315	/nfs/dbraw/zinc/39/63/15/570396315.db2.gz	LFUPVDOJTYKZBC-QMTMVMCOSA-N	-1	0	394.383	4.045	10	10		GICERM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccs1	ZINC000001203525	206367108	/nfs/dbraw/zinc/36/71/08/206367108.db2.gz	YAUGWEQGJSTZES-WQLSENKSSA-N	-1	0	377.219	4.017	10	10		GICERM
CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000103108588	136190571	/nfs/dbraw/zinc/19/05/71/136190571.db2.gz	NDHQPJYMZNGNOZ-QGOAFFKASA-N	-1	0	396.422	4.091	10	10		GICERM
Cc1c2ccc([O-])c(CN3CCCOC3)c2oc(=O)c1-c1ccc(Cl)cc1	ZINC000094993442	208148654	/nfs/dbraw/zinc/14/86/54/208148654.db2.gz	LWKKULMKZOVSDG-UHFFFAOYSA-N	-1	0	385.847	4.307	10	10		GICERM
O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S	ZINC000026771510	206254366	/nfs/dbraw/zinc/25/43/66/206254366.db2.gz	WELWPQCZZQSATG-KGZWWPETSA-N	-1	0	394.477	4.195	10	10		GICERM
Cc1ccccc1N[C@@H](c1cc([N+](=O)[O-])ccc1[O-])n1nnc2ccccc21	ZINC000035147023	570549630	/nfs/dbraw/zinc/54/96/30/570549630.db2.gz	LZKPAVBKCRNAKY-HXUWFJFHSA-N	-1	0	375.388	4.013	10	10		GICERM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1	ZINC000001065695	209295280	/nfs/dbraw/zinc/29/52/80/209295280.db2.gz	XCNPSDBWWMTZMS-KGENOOAVSA-N	-1	0	399.450	4.069	10	10		GICERM
Cc1ccc(N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])n2nnc3ccccc32)cc1	ZINC000036015021	570559732	/nfs/dbraw/zinc/55/97/32/570559732.db2.gz	OGKDCUMTQLDVOU-HXUWFJFHSA-N	-1	0	375.388	4.013	10	10		GICERM
Cc1ccccc1N[C@H](c1cc([N+](=O)[O-])ccc1[O-])n1nnc2ccccc21	ZINC000035147025	570549751	/nfs/dbraw/zinc/54/97/51/570549751.db2.gz	LZKPAVBKCRNAKY-FQEVSTJZSA-N	-1	0	375.388	4.013	10	10		GICERM
Cc1ccc(N[C@H](c2cc([N+](=O)[O-])ccc2[O-])n2nnc3ccccc32)c(C)c1	ZINC000036015018	570559777	/nfs/dbraw/zinc/55/97/77/570559777.db2.gz	XKMPXMCSNDJRKK-NRFANRHFSA-N	-1	0	389.415	4.321	10	10		GICERM
CSCC[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)[O-]	ZINC000005100902	209569541	/nfs/dbraw/zinc/56/95/41/209569541.db2.gz	KXZFYDMHAOYYBA-FRXJQHJJSA-N	-1	0	387.545	4.091	10	10		GICERM
O=C([O-])c1ccc(NCN2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)cc1	ZINC000033984596	209247213	/nfs/dbraw/zinc/24/72/13/209247213.db2.gz	HWSFGEAZFKCFHO-AQHRCUNFSA-N	-1	0	396.493	4.212	10	10		GICERM
CSCC[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)[O-]	ZINC000005100900	209569632	/nfs/dbraw/zinc/56/96/32/209569632.db2.gz	KXZFYDMHAOYYBA-NAVXVDNBSA-N	-1	0	387.545	4.091	10	10		GICERM
CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(C)c([N+](=O)[O-])c1	ZINC000096193258	211318468	/nfs/dbraw/zinc/31/84/68/211318468.db2.gz	MWLJQHPAVMSJHY-AUWJEWJLSA-N	-1	0	399.790	4.061	10	10		GICERM
CC(=O)Oc1ccc([C@H]2Nc3c(C(=O)[O-])ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1	ZINC000004706709	570396283	/nfs/dbraw/zinc/39/62/83/570396283.db2.gz	LFUPVDOJTYKZBC-YZVOILCLSA-N	-1	0	394.383	4.045	10	10		GICERM
Cc1ccc(N[C@H](c2cc([N+](=O)[O-])ccc2[O-])n2nnc3ccccc32)cc1	ZINC000036015022	570559932	/nfs/dbraw/zinc/55/99/32/570559932.db2.gz	OGKDCUMTQLDVOU-FQEVSTJZSA-N	-1	0	375.388	4.013	10	10		GICERM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Cl)ccc1O	ZINC000020458019	570259631	/nfs/dbraw/zinc/25/96/31/570259631.db2.gz	KXJAXAPJZLOCDE-JYRVWZFOSA-N	-1	0	393.251	4.371	10	10		GICERM
O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S	ZINC000026771509	212108155	/nfs/dbraw/zinc/10/81/55/212108155.db2.gz	WELWPQCZZQSATG-BRVCPTFNSA-N	-1	0	394.477	4.195	10	10		GICERM
CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(Cl)cc1	ZINC000102644299	222484301	/nfs/dbraw/zinc/48/43/01/222484301.db2.gz	CLENGMKMLVCCJA-RIYZIHGNSA-N	-1	0	375.211	4.498	10	10		GICERM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3c(C)cc(C)cc3C)C2=O)ccc1O	ZINC000017086515	221379755	/nfs/dbraw/zinc/37/97/55/221379755.db2.gz	CWOQUDNMSDQRIM-YBEGLDIGSA-N	-1	0	394.427	4.223	10	10		GICERM