smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000002076391	551750191	/nfs/dbraw/zinc/75/01/91/551750191.db2.gz	NVFJBJBGMBUZOC-LICLKQGHSA-N	-2	1	558.399	4.629	50	10		KJCAML
O=S(=O)([N-]c1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2[O-])cc1	ZINC000002351601	552099956	/nfs/dbraw/zinc/09/99/56/552099956.db2.gz	VEDJTLWEPXNLFM-UHFFFAOYSA-N	-2	1	519.240	4.787	50	10		KJCAML
Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000043012753	554297144	/nfs/dbraw/zinc/29/71/44/554297144.db2.gz	OETUITNROQBFTH-JAIQZWGSSA-N	-2	1	523.954	4.816	50	10		KJCAML
Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000043071364	554297375	/nfs/dbraw/zinc/29/73/75/554297375.db2.gz	JICUQZNLMIVTEY-JMIUGGIZSA-N	-2	1	523.954	4.816	50	10		KJCAML
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1	ZINC000078243666	553665390	/nfs/dbraw/zinc/66/53/90/553665390.db2.gz	HLKZQPNLIIVOFX-OCOZRVBESA-N	-2	1	577.618	4.563	50	10		KJCAML
CC(NCCCCCCCCCCCCNC(C)=C1SC(=S)[N-]C1=O)=C1SC(=S)[N-]C1=O	ZINC000100095514	554216314	/nfs/dbraw/zinc/21/63/14/554216314.db2.gz	RQMOJENWGYSDDH-JRDMOELTSA-N	-2	1	514.808	4.825	50	10		KJCAML
CC(NCCCCCCCCCCCCNC(C)=C1SC(=S)[N-]C1=O)=C1SC(=S)[N-]C1=O	ZINC000100095516	554216227	/nfs/dbraw/zinc/21/62/27/554216227.db2.gz	RQMOJENWGYSDDH-YTEMWHBBSA-N	-2	1	514.808	4.825	50	10		KJCAML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000100228772	554254410	/nfs/dbraw/zinc/25/44/10/554254410.db2.gz	RBFLSHFAZGUMFR-OCOZRVBESA-N	-3	1	527.584	4.658	50	10		KJCAML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000101125982	554645164	/nfs/dbraw/zinc/64/51/64/554645164.db2.gz	RBFLSHFAZGUMFR-IZHYLOQSSA-N	-3	1	527.584	4.658	50	10		KJCAML
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cc(C)ccc5C)ccc4n3)CC2)cc1	ZINC000102314270	554910527	/nfs/dbraw/zinc/91/05/27/554910527.db2.gz	IGZBDJKRABROOR-UHFFFAOYSA-N	-2	1	546.649	4.686	50	10		KJCAML
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(C)c(C)c5)ccc4n3)CC2)cc1	ZINC000102314415	554910856	/nfs/dbraw/zinc/91/08/56/554910856.db2.gz	TXPRKAXHJZGKQV-UHFFFAOYSA-N	-2	1	546.649	4.686	50	10		KJCAML
CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(OC)cc5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000102314501	554910846	/nfs/dbraw/zinc/91/08/46/554910846.db2.gz	VWARCNNFWGBFMY-UHFFFAOYSA-N	-2	1	546.649	4.631	50	10		KJCAML
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cc(C)cc(C)c5)ccc4n3)CC2)cc1	ZINC000102314877	554911412	/nfs/dbraw/zinc/91/14/12/554911412.db2.gz	RAYQLKFZRMBDBP-UHFFFAOYSA-N	-2	1	546.649	4.686	50	10		KJCAML
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c([O-])c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)cc1	ZINC000108448844	571424607	/nfs/dbraw/zinc/42/46/07/571424607.db2.gz	SIAPZMHOVZCKQN-HNNXBMFYSA-N	-2	1	542.452	4.682	50	10	biogenic	KJCAML
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(=O)c5c([O-])c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)cc1	ZINC000108448845	571424590	/nfs/dbraw/zinc/42/45/90/571424590.db2.gz	SIAPZMHOVZCKQN-OAHLLOKOSA-N	-2	1	542.452	4.682	50	10	biogenic	KJCAML
O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1	ZINC000108450360	571425229	/nfs/dbraw/zinc/42/52/29/571425229.db2.gz	DQZSTLRLDDTQOH-HNNXBMFYSA-N	-2	1	542.452	4.682	50	10	biogenic	KJCAML
O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1	ZINC000108450363	571425199	/nfs/dbraw/zinc/42/51/99/571425199.db2.gz	DQZSTLRLDDTQOH-OAHLLOKOSA-N	-2	1	542.452	4.682	50	10	biogenic	KJCAML
O=C([O-])c1cccc(-c2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c([O-])c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)c1	ZINC000108451330	571425725	/nfs/dbraw/zinc/42/57/25/571425725.db2.gz	SPBIGAKSKGYXBN-HNNXBMFYSA-N	-2	1	542.452	4.682	50	10	biogenic	KJCAML
O=C([O-])c1cccc(-c2ccc([C@H]3CC(=O)Oc4cc(=O)c5c([O-])c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)c1	ZINC000108451331	571425632	/nfs/dbraw/zinc/42/56/32/571425632.db2.gz	SPBIGAKSKGYXBN-OAHLLOKOSA-N	-2	1	542.452	4.682	50	10	biogenic	KJCAML
CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3NS(=O)(=O)c3ccc(C)cc3)C=C2S(=O)(=O)[O-])cc1	ZINC000150346114	571460289	/nfs/dbraw/zinc/46/02/89/571460289.db2.gz	PMYOTWQKVRFARG-BYYHNAKLSA-N	-2	1	634.670	4.522	50	10		KJCAML
O=C1c2c([O-])c(NN=C3C=C(Cl)C=C(S(=O)(=O)[O-])C3=O)c(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(Cl)cc(S(=O)(=O)[O-])c1O	ZINC000169730947	571559801	/nfs/dbraw/zinc/55/98/01/571559801.db2.gz	XDNFKABIVXQRES-NBHCHVEOSA-N	-5	1	789.540	4.787	50	10		KJCAML
COC1=CC(=NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])C(C)=CC1=NNc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O	ZINC000225105403	571647733	/nfs/dbraw/zinc/64/77/33/571647733.db2.gz	BCYPBMFLUDSDMI-RRPBDJRISA-N	-5	1	813.779	4.827	50	10		KJCAML
COc1cc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2c(N)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]	ZINC000225105462	571647709	/nfs/dbraw/zinc/64/77/09/571647709.db2.gz	OCVKAJULRQBIEK-RRPBDJRISA-N	-5	1	813.779	4.827	50	10		KJCAML