smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3C[C@H]12	ZINC000004552235	194391888	/nfs/dbraw/zinc/39/18/88/194391888.db2.gz	FZYOHMSABALXDR-SSJIEYJDSA-N	-1	1	460.870	0.326	50	30		JCEAMM
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@H]3C[C@H]12	ZINC000004552237	194391896	/nfs/dbraw/zinc/39/18/96/194391896.db2.gz	FZYOHMSABALXDR-VJPTYMSDSA-N	-1	1	460.870	0.326	50	30		JCEAMM
CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000006057247	554500923	/nfs/dbraw/zinc/50/09/23/554500923.db2.gz	RBSXHDIPCIWOMG-UHFFFAOYSA-N	-1	1	470.489	0.650	50	30		JCEAMM
CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000006057247	554500922	/nfs/dbraw/zinc/50/09/22/554500922.db2.gz	RBSXHDIPCIWOMG-UHFFFAOYSA-N	-1	1	470.489	0.650	50	30		JCEAMM
COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(=O)[O-])c1OC	ZINC000009310222	523446401	/nfs/dbraw/zinc/44/64/01/523446401.db2.gz	VKBYRYCARASYFC-LPYMAVHISA-N	-1	1	473.490	0.706	50	30		JCEAMM
Cn1c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O	ZINC000013357580	555384253	/nfs/dbraw/zinc/38/42/53/555384253.db2.gz	KRGJUDMCJPPXHX-UHFFFAOYSA-N	-1	1	467.507	0.995	50	30		JCEAMM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(ccc([N+](=O)[O-])c4O)C[C@H]3C[C@@H]12	ZINC000013736631	555606396	/nfs/dbraw/zinc/60/63/96/555606396.db2.gz	IEJWCNPEOOQYLP-CROFIWJMSA-N	-1	1	459.411	0.029	50	30	in-vitro	JCEAMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1	ZINC000013831531	555630330	/nfs/dbraw/zinc/63/03/30/555630330.db2.gz	PXDNXJSDGQBLKS-UHFFFAOYSA-N	-1	1	452.449	0.479	50	30	in-vitro	JCEAMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1	ZINC000013831531	555630328	/nfs/dbraw/zinc/63/03/28/555630328.db2.gz	PXDNXJSDGQBLKS-UHFFFAOYSA-N	-1	1	452.449	0.479	50	30	in-vitro	JCEAMM
NNC(=S)NN/C(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)=C1/C(=O)[N-]C(=S)NC1=O	ZINC000102299796	130118826	/nfs/dbraw/zinc/11/88/26/130118826.db2.gz	QFJJWQYSMQOWIE-UYOCIXKTSA-N	-1	1	482.762	0.426	50	30		JCEAMM
NNC(=S)NN/C(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)=C1\C(=O)[N-]C(=S)NC1=O	ZINC000102299796	130118822	/nfs/dbraw/zinc/11/88/22/130118822.db2.gz	QFJJWQYSMQOWIE-UYOCIXKTSA-N	-1	1	482.762	0.426	50	30		JCEAMM
NNC(=S)NNC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)=C1C(=O)[N-]C(=S)NC1=O	ZINC000102299796	130118820	/nfs/dbraw/zinc/11/88/20/130118820.db2.gz	QFJJWQYSMQOWIE-UYOCIXKTSA-N	-1	1	482.762	0.426	50	30		JCEAMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NCC(=O)[O-])C1=O)O2	ZINC000253403367	570096882	/nfs/dbraw/zinc/09/68/82/570096882.db2.gz	HCZPZJDWYSBCSP-OZOJFGJPSA-N	-1	1	458.423	0.359	50	30	biogenic	JCEAMM
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@H]3C[C@@H]12	ZINC000254630018	570106071	/nfs/dbraw/zinc/10/60/71/570106071.db2.gz	FZYOHMSABALXDR-FOBVZJCJSA-N	-1	1	460.870	0.326	50	30		JCEAMM
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3C[C@@H]12	ZINC000254630023	570106074	/nfs/dbraw/zinc/10/60/74/570106074.db2.gz	FZYOHMSABALXDR-YXKJITEASA-N	-1	1	460.870	0.326	50	30		JCEAMM