smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1OCC(=O)[O-]	ZINC000012561302	553394540	/nfs/dbraw/zinc/39/45/40/553394540.db2.gz	QXZRPKNOQTUMSY-YDZHTSKRSA-N	-1	2	500.489	3.314	40	30		KGEBLM
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2OCC(=O)[O-])cc1	ZINC000012581876	553399282	/nfs/dbraw/zinc/39/92/82/553399282.db2.gz	PCSHDEJXEHLSFX-YDZHTSKRSA-N	-1	2	500.489	3.314	40	30		KGEBLM
CC(C)(C)OC(=O)N=C(NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)OC(C)(C)C	ZINC000100266329	554266899	/nfs/dbraw/zinc/26/68/99/554266899.db2.gz	NCGHKIRJEDEICM-IRXDYDNUSA-N	-1	2	571.672	3.141	40	30		KGEBLM
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)c(C(=O)[O-])c1OC	ZINC000100849120	554491814	/nfs/dbraw/zinc/49/18/14/554491814.db2.gz	QRMHGFAFOXCKIG-YHXLMIJNSA-N	-1	2	524.477	3.371	40	30		KGEBLM
COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)c(C(=O)[O-])c1OC	ZINC000100849120	554491813	/nfs/dbraw/zinc/49/18/13/554491813.db2.gz	QRMHGFAFOXCKIG-YHXLMIJNSA-N	-1	2	524.477	3.371	40	30		KGEBLM
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)c(C(=O)[O-])c1OC	ZINC000100849121	554491788	/nfs/dbraw/zinc/49/17/88/554491788.db2.gz	QRMHGFAFOXCKIG-CCVFCUKESA-N	-1	2	524.477	3.371	40	30		KGEBLM
COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)c(C(=O)[O-])c1OC	ZINC000100849121	554491784	/nfs/dbraw/zinc/49/17/84/554491784.db2.gz	QRMHGFAFOXCKIG-CCVFCUKESA-N	-1	2	524.477	3.371	40	30		KGEBLM
COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4cccc5c(=O)[nH][nH]c(=O)c45)c3=O)n2)cc1	ZINC000101483054	554784814	/nfs/dbraw/zinc/78/48/14/554784814.db2.gz	OIMKFBXEAAARBS-JJKYIXSRSA-N	-1	2	582.558	3.476	40	30		KGEBLM
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NC2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000102982443	555188756	/nfs/dbraw/zinc/18/87/56/555188756.db2.gz	WAKBSQZXJFXUOF-ULJHMMPZSA-N	-1	2	548.530	3.227	40	30		KGEBLM
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NC2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000102982447	555188737	/nfs/dbraw/zinc/18/87/37/555188737.db2.gz	WAKBSQZXJFXUOF-JJIBRWJFSA-N	-1	2	548.530	3.227	40	30		KGEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408855581	1059743461	/nfs/dbraw/zinc/74/34/61/1059743461.db2.gz	GKKGSIICEGFSMW-LICLKQGHSA-N	-1	2	515.316	3.316	40	30		KGEBLM
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408935289	1059767201	/nfs/dbraw/zinc/76/72/01/1059767201.db2.gz	CMXYREDTTYOGNX-OQLLNIDSSA-N	-1	2	548.289	3.229	40	30		KGEBLM
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000408938760	1059035760	/nfs/dbraw/zinc/03/57/60/1059035760.db2.gz	RLOWKZILCAFCJV-MHWRWJLKSA-N	-1	2	560.300	3.067	40	30		KGEBLM
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000408941996	1059777922	/nfs/dbraw/zinc/77/79/22/1059777922.db2.gz	QHCQUQKBJATXEO-MHWRWJLKSA-N	-1	2	513.300	3.224	40	30		KGEBLM
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408942417	1059777308	/nfs/dbraw/zinc/77/73/08/1059777308.db2.gz	QTEUTXFKCVRUHF-OQLLNIDSSA-N	-1	2	501.289	3.387	40	30		KGEBLM
C=CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409063368	1059055847	/nfs/dbraw/zinc/05/58/47/1059055847.db2.gz	APSPUUNZRNMYDY-UHFFFAOYSA-N	-1	2	597.513	3.147	40	30		KGEBLM
C=CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409090358	1059006872	/nfs/dbraw/zinc/00/68/72/1059006872.db2.gz	PDZITNOSMZFITI-UHFFFAOYSA-N	-1	2	553.062	3.038	40	30		KGEBLM
C=CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OCC	ZINC000409094969	1059865759	/nfs/dbraw/zinc/86/57/59/1059865759.db2.gz	GVGWRXJXUQKCKZ-UHFFFAOYSA-N	-1	2	567.089	3.428	40	30		KGEBLM