smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)c(C)c2)cc1C	ZINC000150397225	571476762	/nfs/dbraw/zinc/47/67/62/571476762.db2.gz	FLGGPQAQNMECGO-ATKLANMESA-N	-2	2	626.651	7.651	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000095548773	553703558	/nfs/dbraw/zinc/70/35/58/553703558.db2.gz	AICLBRRCLVJTST-HVMBLDELSA-N	-2	2	792.830	7.423	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(cccc2S(=O)(=O)[O-])C=C1S(=O)(=O)[O-]	ZINC000150366665	571464888	/nfs/dbraw/zinc/46/48/88/571464888.db2.gz	YVWGWDRWIHADMC-WVCCOWEBSA-N	-2	2	777.815	7.841	40	10		KKCBLL
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)c(C)c2)cc1C	ZINC000150397226	571476767	/nfs/dbraw/zinc/47/67/67/571476767.db2.gz	FLGGPQAQNMECGO-VPHDGDOJSA-N	-2	2	626.651	7.651	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000150478974	571511515	/nfs/dbraw/zinc/51/15/15/571511515.db2.gz	AICLBRRCLVJTST-NVXIXPEWSA-N	-2	2	792.830	7.423	40	10		KKCBLL
O=C([O-])C1=C(O)C=CC(=NNc2ccc(NN=C3C=Cc4c(cccc4S(=O)(=O)[O-])C3=O)c3ccccc23)C1=O	ZINC000004705998	552472014	/nfs/dbraw/zinc/47/20/14/552472014.db2.gz	ZDJYHTYMDDHACP-FUEWEDNTSA-N	-2	2	558.528	6.886	40	10		KKCBLL
Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)[O-])cc(O)c43)cc2)cc1	ZINC000095101003	553699885	/nfs/dbraw/zinc/69/98/85/553699885.db2.gz	MPTZYMIJXLJHHT-ATXIYDNESA-N	-2	2	684.712	7.560	40	10		KKCBLL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C(c2ccccc2)c2ccc(N=N[C@H]3C(=O)N(c4ccc(S(=O)(=O)[O-])cc4)N=C3C)cc2)cc1	ZINC000097950099	553803457	/nfs/dbraw/zinc/80/34/57/553803457.db2.gz	NKVJEGDPCFUFKN-GKZICYEVSA-N	-3	2	804.867	7.110	40	10		KKCBLL
O=C([O-])c1cccc(N2N=C(c3ccccc3)C(=Cc3c(=O)n(-c4cccc(C(=O)[O-])c4)[nH]c3-c3ccccc3)C2=O)c1	ZINC000101601966	554804234	/nfs/dbraw/zinc/80/42/34/554804234.db2.gz	QDZVDPOKKBTNTP-DIBXZPPDSA-N	-2	2	570.561	5.476	40	10		KKCBLL
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)c(C)c2)cc1C	ZINC000150397223	571476818	/nfs/dbraw/zinc/47/68/18/571476818.db2.gz	FLGGPQAQNMECGO-NCTHRFBRSA-N	-2	2	626.651	7.651	40	10		KKCBLL
CC(C)(C)c1ccc(Oc2c(NS(C)(=O)=O)c3c(c(O)c2N2CCCCC2)C(=O)c2ccccc2C3=O)cc1	ZINC000100236521	554258600	/nfs/dbraw/zinc/25/86/00/554258600.db2.gz	WOVMCJJDYVPBKO-UHFFFAOYSA-N	-2	2	548.661	5.619	40	10		KKCBLL
Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O	ZINC000100962761	554542817	/nfs/dbraw/zinc/54/28/17/554542817.db2.gz	ZMEOCYXCICBVHC-LGJNPRDNSA-N	-2	2	601.501	5.783	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(cccc2S(=O)(=O)[O-])C=C1S(=O)(=O)[O-]	ZINC000150366661	571464840	/nfs/dbraw/zinc/46/48/40/571464840.db2.gz	YVWGWDRWIHADMC-PKJKGCPLSA-N	-2	2	777.815	7.841	40	10		KKCBLL
O=C([O-])C1=C(O)C=CC(=NNc2ccc(NN=C3C=Cc4c(cccc4S(=O)(=O)[O-])C3=O)c3ccccc23)C1=O	ZINC000104370077	571379710	/nfs/dbraw/zinc/37/97/10/571379710.db2.gz	ZDJYHTYMDDHACP-OAZKENCHSA-N	-2	2	558.528	6.886	40	10		KKCBLL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C(c2ccccc2)c2ccc(N=N[C@@H]3C(=O)N(c4ccc(S(=O)(=O)[O-])cc4)N=C3C)cc2)cc1	ZINC000150349930	571461632	/nfs/dbraw/zinc/46/16/32/571461632.db2.gz	NKVJEGDPCFUFKN-QAAKRDENSA-N	-3	2	804.867	7.110	40	10		KKCBLL
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)c(C)c2)cc1C	ZINC000150397219	571476838	/nfs/dbraw/zinc/47/68/38/571476838.db2.gz	FLGGPQAQNMECGO-ACCGTFPRSA-N	-2	2	626.651	7.651	40	10		KKCBLL
O=C([O-])C1=C(O)C=CC(=NNc2ccc(NN=C3C=Cc4c(cccc4S(=O)(=O)[O-])C3=O)c3ccccc23)C1=O	ZINC000104370074	571379668	/nfs/dbraw/zinc/37/96/68/571379668.db2.gz	ZDJYHTYMDDHACP-BRMDCIMDSA-N	-2	2	558.528	6.886	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(cccc2S(=O)(=O)[O-])C=C1S(=O)(=O)[O-]	ZINC000150366663	571464857	/nfs/dbraw/zinc/46/48/57/571464857.db2.gz	YVWGWDRWIHADMC-VAXAQTQESA-N	-2	2	777.815	7.841	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(cccc2S(=O)(=O)[O-])C=C1S(=O)(=O)[O-]	ZINC000150366667	571464853	/nfs/dbraw/zinc/46/48/53/571464853.db2.gz	YVWGWDRWIHADMC-NFSGFYSESA-N	-2	2	777.815	7.841	40	10		KKCBLL
Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c2ccccc12	ZINC000150368111	571465184	/nfs/dbraw/zinc/46/51/84/571465184.db2.gz	KWKWHGVUTWRHDN-DEPRKFIZSA-N	-2	2	710.750	8.166	40	10		KKCBLL
Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\c1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c2ccccc12	ZINC000150368106	571465188	/nfs/dbraw/zinc/46/51/88/571465188.db2.gz	KWKWHGVUTWRHDN-PFXNJGLMSA-N	-2	2	710.750	8.166	40	10		KKCBLL
Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N\c3c(N)ccc4cc(S(=O)(=O)[O-])cc(O)c43)cc2)cc1	ZINC000150366649	571464770	/nfs/dbraw/zinc/46/47/70/571464770.db2.gz	MPTZYMIJXLJHHT-LYERXDRPSA-N	-2	2	684.712	7.560	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000150478970	571511596	/nfs/dbraw/zinc/51/15/96/571511596.db2.gz	AICLBRRCLVJTST-YKSAKOAQSA-N	-2	2	792.830	7.423	40	10		KKCBLL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc([C@H](c2ccccc2)c2ccc(N=N[C@H]3C(=O)N(c4ccc(S(=O)(=O)[O-])cc4)N=C3C)cc2)cc1	ZINC000263617372	1071225439	/nfs/dbraw/zinc/22/54/39/1071225439.db2.gz	NKVJEGDPCFUFKN-CUNPMKDRSA-N	-3	2	804.867	7.110	40	10		KKCBLL
O=C([O-])C1=C(O)C=CC(=NNc2ccc(NN=C3C=Cc4c(cccc4S(=O)(=O)[O-])C3=O)c3ccccc23)C1=O	ZINC000104370078	571379607	/nfs/dbraw/zinc/37/96/07/571379607.db2.gz	ZDJYHTYMDDHACP-MCDSGTGBSA-N	-2	2	558.528	6.886	40	10		KKCBLL
Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O	ZINC000100962756	554542777	/nfs/dbraw/zinc/54/27/77/554542777.db2.gz	ZMEOCYXCICBVHC-ZMFRSBBQSA-N	-2	2	601.501	5.783	40	10		KKCBLL
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000103867169	571368075	/nfs/dbraw/zinc/36/80/75/571368075.db2.gz	UISGDVXRQYYOAE-IPPBACCNSA-N	-2	2	607.663	5.625	40	10		KKCBLL
Cc1cc(-c2ccc(N[NH+]=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000150478978	571511678	/nfs/dbraw/zinc/51/16/78/571511678.db2.gz	AICLBRRCLVJTST-NGHPONOGSA-N	-2	2	792.830	7.423	40	10		KKCBLL