smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c(=O)[nH]c2=S)cc1C	ZINC000103849099	569838410	/nfs/dbraw/zinc/83/84/10/569838410.db2.gz	IGFGILVKNVKGIS-RNIVLKNTSA-N	-1	2	480.477	2.016	40	10		JECBLM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)cc1	ZINC000409053943	570110870	/nfs/dbraw/zinc/11/08/70/570110870.db2.gz	DWFAJWQZDHZKTR-RIYZIHGNSA-N	-1	2	458.810	2.256	40	10		JECBLM
COc1cccc([C@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1O	ZINC000100130644	569753427	/nfs/dbraw/zinc/75/34/27/569753427.db2.gz	ZXWDWYSITBIUGA-RGKFVRLKSA-N	-1	2	496.907	2.294	40	10		JECBLM
O=C([O-])COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000034688679	569645642	/nfs/dbraw/zinc/64/56/42/569645642.db2.gz	YFUNZZVOZOYMND-QPEQYQDCSA-N	-1	2	462.212	2.282	40	10		JECBLM
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408954781	570084713	/nfs/dbraw/zinc/08/47/13/570084713.db2.gz	SLSKKOFEGFNJKI-AWNIVKPZSA-N	-1	2	489.234	2.308	40	10		JECBLM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000409054433	570111181	/nfs/dbraw/zinc/11/11/81/570111181.db2.gz	GAXCCPDGBFNTFG-VGOFMYFVSA-N	-1	2	460.826	2.487	40	10		JECBLM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3OCC(=O)[O-])C2=O)cc1	ZINC000409039741	570107202	/nfs/dbraw/zinc/10/72/02/570107202.db2.gz	DGAJMSCCNRQYSV-OQLLNIDSSA-N	-1	2	458.810	2.256	40	10		JECBLM
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000409048345	570109317	/nfs/dbraw/zinc/10/93/17/570109317.db2.gz	SQGNXGMCNHMVNM-YBEGLDIGSA-N	-1	2	468.418	2.002	40	10		JECBLM
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1	ZINC000408956035	570085027	/nfs/dbraw/zinc/08/50/27/570085027.db2.gz	VSEPHIHOSZNMTL-XCVCLJGOSA-N	-1	2	476.195	2.458	40	10		JECBLM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1Cl	ZINC000408990289	570093741	/nfs/dbraw/zinc/09/37/41/570093741.db2.gz	WSTAQTOJNUKPFA-BAAYTWLHSA-N	-1	2	482.905	2.222	40	10		JECBLM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1Cl	ZINC000408990291	570093773	/nfs/dbraw/zinc/09/37/73/570093773.db2.gz	WSTAQTOJNUKPFA-LTBFUDJGSA-N	-1	2	482.905	2.222	40	10		JECBLM
CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O	ZINC000102999860	569831254	/nfs/dbraw/zinc/83/12/54/569831254.db2.gz	MXGAIUNQEBMILM-LMMUWCHVSA-N	-1	2	490.516	2.026	40	10		JECBLM
O=C([O-])COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000035213075	569678382	/nfs/dbraw/zinc/67/83/82/569678382.db2.gz	YIZVKYAVQUTGBX-SDQBBNPISA-N	-1	2	462.212	2.282	40	10		JECBLM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC)c3O[C@H](C)C(=O)[O-])C2=O)c(OC)c1	ZINC000409230680	570177679	/nfs/dbraw/zinc/17/76/79/570177679.db2.gz	FIQNAFNNGATIPY-JXCQQFQQSA-N	-1	2	470.434	2.231	40	10		JECBLM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000409048704	570109332	/nfs/dbraw/zinc/10/93/32/570109332.db2.gz	UREYPWQFYWKFTI-AWNIVKPZSA-N	-1	2	491.250	2.293	40	10		JECBLM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC)c3O[C@@H](C)C(=O)[O-])C2=O)c(OC)c1	ZINC000409230681	570177687	/nfs/dbraw/zinc/17/76/87/570177687.db2.gz	FIQNAFNNGATIPY-XBUHWIKASA-N	-1	2	470.434	2.231	40	10		JECBLM
Nc1nc(SCC(=O)[O-])[nH+]c(N)c1/N=N/c1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	ZINC000004822785	527558546	/nfs/dbraw/zinc/55/85/46/527558546.db2.gz	APWUHHYTMQCAJM-OCOZRVBESA-N	-1	2	487.523	2.352	40	10		JECBLM
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000408850118	570055448	/nfs/dbraw/zinc/05/54/48/570055448.db2.gz	GGWGSKRRBMUJQM-NYYWCZLTSA-N	-1	2	476.195	2.458	40	10		JECBLM
Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c(=O)[nH]c2=S)cc1C	ZINC000103849094	569838454	/nfs/dbraw/zinc/83/84/54/569838454.db2.gz	IGFGILVKNVKGIS-LPPOOGIUSA-N	-1	2	480.477	2.016	40	10		JECBLM
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	ZINC000409054299	570111171	/nfs/dbraw/zinc/11/11/71/570111171.db2.gz	FHUPTOXIFMDRFW-RIYZIHGNSA-N	-1	2	461.224	2.285	40	10		JECBLM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)c(OC)c1	ZINC000408945269	570083406	/nfs/dbraw/zinc/08/34/06/570083406.db2.gz	NSCWOFNNUFXABE-NTUHNPAUSA-N	-1	2	460.826	2.487	40	10		JECBLM
O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	ZINC000408949774	570083839	/nfs/dbraw/zinc/08/38/39/570083839.db2.gz	IULRLHBLFOCHCF-LFYBBSHMSA-N	-1	2	489.234	2.308	40	10		JECBLM
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409046639	570108842	/nfs/dbraw/zinc/10/88/42/570108842.db2.gz	KUHXREAYKNTEID-WLRTZDKTSA-N	-1	2	475.797	2.387	40	10		JECBLM
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000409046737	570108905	/nfs/dbraw/zinc/10/89/05/570108905.db2.gz	LNWRMWPGWPTDAF-RIYZIHGNSA-N	-1	2	490.222	2.487	40	10		JECBLM
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)[O-]	ZINC000409060165	570113732	/nfs/dbraw/zinc/11/37/32/570113732.db2.gz	YBFJFRAUJXOWEZ-NVNXTCNLSA-N	-1	2	455.379	2.123	40	10		JECBLM