smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C)c(-c2csc3[n-]c(CN(Cc4ccccc4)C[C@@H](O)COC(C)C)nc(=O)c23)c1	ZINC000036206512	526256005	/nfs/dbraw/zinc/25/60/05/526256005.db2.gz	UTQSKEJSVBVCKA-JOCHJYFZSA-N	-1	3	491.657	5.057	10	0		JKAEHM
COc1cc(Cl)cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1	ZINC000010475458	555719125	/nfs/dbraw/zinc/71/91/25/555719125.db2.gz	CDVIRZYEJUAAAA-HSZRJFAPSA-N	-1	3	464.949	5.194	10	0		JKAEHM
CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F	ZINC000095912919	569729399	/nfs/dbraw/zinc/72/93/99/569729399.db2.gz	OJYYYCPFHJXIOC-UHFFFAOYSA-N	-1	3	488.943	6.149	10	0		JKAEHM
CCOc1cc(CNCc2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1ccc(C)cc1	ZINC000020874749	195235671	/nfs/dbraw/zinc/23/56/71/195235671.db2.gz	RPCLXFXQWYSHFM-UHFFFAOYSA-N	-1	3	484.390	5.723	10	0		JKAEHM
COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3[O-])n2Cc2ccco2)cc1	ZINC000012467622	562960105	/nfs/dbraw/zinc/96/01/05/562960105.db2.gz	CUTFPBUFSPOAJZ-UHFFFAOYSA-N	-1	3	471.538	5.429	10	0	aggregator	JKAEHM
CCCS(=O)(=O)[N-]c1ccc(F)c([C@H](O)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F	ZINC000095912915	569729437	/nfs/dbraw/zinc/72/94/37/569729437.db2.gz	CFLKVPDMQITGRA-XMMPIXPASA-N	-1	3	490.959	6.000	10	0		JKAEHM
Cc1c(CNCc2ccc(C(=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl	ZINC000010315630	555682225	/nfs/dbraw/zinc/68/22/25/555682225.db2.gz	HJKAJFQHNJHTKL-UHFFFAOYSA-N	-1	3	453.369	6.293	10	0		JKAEHM
COc1cc(Cl)cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1	ZINC000010475457	555719198	/nfs/dbraw/zinc/71/91/98/555719198.db2.gz	CDVIRZYEJUAAAA-QHCPKHFHSA-N	-1	3	464.949	5.194	10	0		JKAEHM
O=C(Nc1ccc2[nH]c(-c3cc(NC(=O)C4CCCCC4)ccc3[O-])nc2c1)C1CCCCC1	ZINC000020494070	555791787	/nfs/dbraw/zinc/79/17/87/555791787.db2.gz	DAVQCNZRXVMPRM-UHFFFAOYSA-N	-1	3	460.578	5.973	10	0		JKAEHM
CC(C)(C)c1cc(C(C)(C)C)c(O)c(Sc2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1[O-]	ZINC000031576221	556399454	/nfs/dbraw/zinc/39/94/54/556399454.db2.gz	JHCCIUPVUCVKIJ-UHFFFAOYSA-N	-1	3	474.707	7.850	10	0		JKAEHM
COc1cc(CNCc2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1ccc(C)cc1	ZINC000020873873	195235391	/nfs/dbraw/zinc/23/53/91/195235391.db2.gz	JIRBNKHPWIABHY-UHFFFAOYSA-N	-1	3	470.363	5.333	10	0		JKAEHM
CC(C)N(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)C[C@H](O)c1ccccc1	ZINC000036205446	519663296	/nfs/dbraw/zinc/66/32/96/519663296.db2.gz	NZYOBEXDTORAGV-FQEVSTJZSA-N	-1	3	453.995	5.249	10	0		JKAEHM
CCCS(=O)(=O)[N-]c1ccc(F)c([C@@H](O)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F	ZINC000095912916	569729485	/nfs/dbraw/zinc/72/94/85/569729485.db2.gz	CFLKVPDMQITGRA-DEOSSOPVSA-N	-1	3	490.959	6.000	10	0		JKAEHM
CC(C)N(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)C[C@@H](O)c1ccccc1	ZINC000036205449	519663498	/nfs/dbraw/zinc/66/34/98/519663498.db2.gz	NZYOBEXDTORAGV-HXUWFJFHSA-N	-1	3	453.995	5.249	10	0		JKAEHM
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=O)[n-]c(SCCC(C)C)nc3n2)cc1	ZINC000004793296	554480389	/nfs/dbraw/zinc/48/03/89/554480389.db2.gz	JPOTWRZSLFHJDG-UHFFFAOYSA-N	-1	3	450.007	6.752	10	0		JKAEHM
O=C(CSc1nnc(-c2cc3ccccc3cc2[O-])n1Cc1ccco1)c1ccc(F)cc1	ZINC000012467980	562960109	/nfs/dbraw/zinc/96/01/09/562960109.db2.gz	RQDYORNDFITGBU-UHFFFAOYSA-N	-1	3	459.502	5.559	10	0	aggregator	JKAEHM
Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-]	ZINC000013985145	563005348	/nfs/dbraw/zinc/00/53/48/563005348.db2.gz	YAVTYPZLGGLRSG-UHFFFAOYSA-N	-1	3	479.404	5.539	10	0		JKAEHM
O=C([N-]c1c(F)cc(F)cc1Br)c1cc(Br)c(Br)s1	ZINC000021271978	195292639	/nfs/dbraw/zinc/29/26/39/195292639.db2.gz	WNUQHAXCWOVBNE-UHFFFAOYSA-N	-1	3	475.934	5.566	10	0		JKAEHM
CC(C)(C)c1cc(C(C)(C)C)c(O)c(Cc2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1[O-]	ZINC000031576215	556399466	/nfs/dbraw/zinc/39/94/66/556399466.db2.gz	BDENIXXGMSURKB-UHFFFAOYSA-N	-1	3	456.667	7.290	10	0		JKAEHM
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c2sc(-c3ccc(O)cc3)cc2ccc1[O-]	ZINC000077291175	569705627	/nfs/dbraw/zinc/70/56/27/569705627.db2.gz	JQIHKQGGHCMOQN-UHFFFAOYSA-N	-1	3	473.594	6.075	10	0	in-vitro	JKAEHM
Cc1ccc(C)c(-c2csc3[n-]c(CN(Cc4ccccc4)C[C@H](O)COC(C)C)nc(=O)c23)c1	ZINC000036206511	526256041	/nfs/dbraw/zinc/25/60/41/526256041.db2.gz	UTQSKEJSVBVCKA-QFIPXVFZSA-N	-1	3	491.657	5.057	10	0		JKAEHM
COc1cc(CN/C(C)=C/c2nsc([N-]c3ccc(Cl)cc3Cl)n2)cc(OC)c1OC	ZINC000005909394	554495223	/nfs/dbraw/zinc/49/52/23/554495223.db2.gz	NPKCOAPIKNCSCJ-KPKJPENVSA-N	-1	3	481.405	5.765	10	0		JKAEHM
CCOc1ccc(CCN/C(C)=C/c2nsc([N-]c3ccc(Cl)cc3Cl)n2)cc1OCC	ZINC000103573532	569836290	/nfs/dbraw/zinc/83/62/90/569836290.db2.gz	GTZSGHLQKXTUCT-NTCAYCPXSA-N	-1	3	493.460	6.579	10	0		JKAEHM