smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])c(C)c3CCC(=O)[O-]	ZINC000004096878	552436197	/nfs/dbraw/zinc/43/61/97/552436197.db2.gz	VORBHEGMEBOMMB-UHFFFAOYSA-N	-4	1	654.720	6.172	50	5	endogenous,in-man	KKBAML
O=C([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5[nH]c(-c6ccc(C(=O)[O-])cc6)nc5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1	ZINC000150387627	571470215	/nfs/dbraw/zinc/47/02/15/571470215.db2.gz	YPUORQSAKBWCRD-UHFFFAOYSA-N	-2	1	784.741	10.140	50	5		KKBAML
O=C([O-])c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6ccc(C(=O)[O-])cc6)nc5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1	ZINC000150387627	571470218	/nfs/dbraw/zinc/47/02/18/571470218.db2.gz	YPUORQSAKBWCRD-UHFFFAOYSA-N	-2	1	784.741	10.140	50	5		KKBAML
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c([O-])c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000030724344	553855738	/nfs/dbraw/zinc/85/57/38/553855738.db2.gz	OXZGBKMYWHOOCY-LDCXZXNSSA-N	-2	1	592.696	6.928	50	5		KKBAML
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1cccc2ccccc21	ZINC000102560315	554967545	/nfs/dbraw/zinc/96/75/45/554967545.db2.gz	WRGGASCFKVJOFP-MDZDMXLPSA-N	-2	1	524.327	5.057	50	5		KKBAML
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-]	ZINC000004208845	1069725747	/nfs/dbraw/zinc/72/57/47/1069725747.db2.gz	HGSXCOGCYPMXPX-UHFFFAOYSA-N	-5	1	698.729	5.491	50	5		KKBAML
Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(C)c3CCC(=O)[O-]	ZINC000004208845	1069725752	/nfs/dbraw/zinc/72/57/52/1069725752.db2.gz	HGSXCOGCYPMXPX-UHFFFAOYSA-N	-5	1	698.729	5.491	50	5		KKBAML
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000004208820	552448859	/nfs/dbraw/zinc/44/88/59/552448859.db2.gz	WIYHQQHVEHHTQF-UHFFFAOYSA-N	-2	1	566.658	6.273	50	5		KKBAML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000004208820	552448861	/nfs/dbraw/zinc/44/88/61/552448861.db2.gz	WIYHQQHVEHHTQF-UHFFFAOYSA-N	-2	1	566.658	6.273	50	5		KKBAML
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O	ZINC000004208880	552448926	/nfs/dbraw/zinc/44/89/26/552448926.db2.gz	VOSAOZNPRQOANU-HXUWFJFHSA-N	-2	1	580.685	6.834	50	5		KKBAML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O	ZINC000004208880	552448927	/nfs/dbraw/zinc/44/89/27/552448927.db2.gz	VOSAOZNPRQOANU-HXUWFJFHSA-N	-2	1	580.685	6.834	50	5		KKBAML
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c([O-])c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000004208841	552448950	/nfs/dbraw/zinc/44/89/50/552448950.db2.gz	OXZGBKMYWHOOCY-WVSGJHDHSA-N	-2	1	592.696	6.928	50	5		KKBAML
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(Oc4ccc(-c5[nH]c(-c6cc([N+](=O)[O-])ccc6[O-])nc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)c1	ZINC000150448779	571501871	/nfs/dbraw/zinc/50/18/71/571501871.db2.gz	UDJPFFDBFKPTKC-UHFFFAOYSA-N	-2	1	728.721	10.155	50	5		KKBAML
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6cc([N+](=O)[O-])ccc6[O-])nc5-c5ccccc5)cc4)cc3)[nH]2)c1	ZINC000150448779	571501872	/nfs/dbraw/zinc/50/18/72/571501872.db2.gz	UDJPFFDBFKPTKC-UHFFFAOYSA-N	-2	1	728.721	10.155	50	5		KKBAML
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccccc15)[C@H]1C=CC=C[C@@H]41)c1cccc(S(=O)(=O)[O-])c13	ZINC000245189329	572201362	/nfs/dbraw/zinc/20/13/62/572201362.db2.gz	VFUQNDQGNJYJOR-DOTOQJQBSA-N	-2	1	676.696	5.022	50	5		KKBAML
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccccc15)[C@@H]1C=CC=C[C@H]41)c1cccc(S(=O)(=O)[O-])c13	ZINC000245189331	572201372	/nfs/dbraw/zinc/20/13/72/572201372.db2.gz	VFUQNDQGNJYJOR-WBVHZDCISA-N	-2	1	676.696	5.022	50	5		KKBAML
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccc(Cl)cc1Cl	ZINC000102560296	554967589	/nfs/dbraw/zinc/96/75/89/554967589.db2.gz	HHTFFABPOIYIKV-GORDUTHDSA-N	-2	1	543.157	5.211	50	5		KKBAML
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccccc15)[C@H]1C=CC=C[C@H]41)c1cccc(S(=O)(=O)[O-])c13	ZINC000245189330	572201385	/nfs/dbraw/zinc/20/13/85/572201385.db2.gz	VFUQNDQGNJYJOR-RDJZCZTQSA-N	-2	1	676.696	5.022	50	5		KKBAML
C=Cc1c(C)c2cc3c(C=C)c(C)c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)n3C	ZINC000100615747	554432657	/nfs/dbraw/zinc/43/26/57/554432657.db2.gz	UMUAJMDAFLPQGQ-UHFFFAOYSA-N	-2	1	576.697	7.434	50	5	in-vitro	KKBAML
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c([O-])c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000101077922	554578084	/nfs/dbraw/zinc/57/80/84/554578084.db2.gz	OXZGBKMYWHOOCY-PVMFMXGYSA-N	-2	1	592.696	6.928	50	5		KKBAML
O=S(=O)([O-])c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccc(S(=O)(=O)[O-])cc3)c3ccc2[nH]3)cc1	ZINC000150339058	1071326212	/nfs/dbraw/zinc/32/62/12/1071326212.db2.gz	YCPPVKCOQDPVFK-UHFFFAOYSA-N	-2	1	774.880	10.031	50	5		KKBAML
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccccc15)[C@@H]1C=CC=C[C@@H]41)c1cccc(S(=O)(=O)[O-])c13	ZINC000238791361	572188545	/nfs/dbraw/zinc/18/85/45/572188545.db2.gz	VFUQNDQGNJYJOR-NVXWUHKLSA-N	-2	1	676.696	5.022	50	5		KKBAML