smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2\S/C(=N\c3cccc4ccccc43)NC2=O)cc(Br)c1[O-]	ZINC000033397513	521971932	/nfs/dbraw/zinc/97/19/32/521971932.db2.gz	UWJCTPGGTDSRCA-WQRHYEAKSA-N	-1	3	455.333	5.208	10	30		JKEEHM
CC[C@H]1CS/C(=N/c2ccc(Cl)c(Cl)c2)N1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000009487250	523354552	/nfs/dbraw/zinc/35/45/52/523354552.db2.gz	NREPKROTHSGASH-QMXTYCMNSA-N	-1	3	477.417	5.145	10	30		JKEEHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Cl)ccc3O)nc(Nc3ccccc3)n2)cc1	ZINC000008872701	554769256	/nfs/dbraw/zinc/76/92/56/554769256.db2.gz	AKVUPNMLRMKUHX-ZMOGYAJESA-N	-1	3	476.884	5.072	10	30		JKEEHM
O=C(Nc1ccccc1[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103534670	569835866	/nfs/dbraw/zinc/83/58/66/569835866.db2.gz	NZIMAQXLUOZFJJ-UHFFFAOYSA-N	-1	3	455.170	5.070	10	30		JKEEHM
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c([O-])c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000035880869	524011889	/nfs/dbraw/zinc/01/18/89/524011889.db2.gz	HFOZJSCLBUTFCX-NLVUKCNFSA-N	-1	3	494.628	5.877	10	30	biogenic	JKEEHM
COc1cccc(C(=O)CSc2nnc([N-][NH+]=Cc3cccc(Oc4ccccc4)c3)[n-]2)c1	ZINC000020274071	555749379	/nfs/dbraw/zinc/74/93/79/555749379.db2.gz	UTMVAIVXPNXFIA-MFKUBSTISA-N	-1	3	459.531	5.027	10	30		JKEEHM
COc1cccc(C(=O)CSc2nnc(NN=Cc3cccc(Oc4ccccc4)c3)[n-]2)c1	ZINC000020274071	555749382	/nfs/dbraw/zinc/74/93/82/555749382.db2.gz	UTMVAIVXPNXFIA-MFKUBSTISA-N	-1	3	459.531	5.027	10	30		JKEEHM
CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1	ZINC000003097161	194225398	/nfs/dbraw/zinc/22/53/98/194225398.db2.gz	HAXNMEQGGDVQPS-JFLMPSFJSA-N	-1	3	475.639	6.608	10	30		JKEEHM
CCCCCCCCCCCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccn2)N1	ZINC000033354774	519989137	/nfs/dbraw/zinc/98/91/37/519989137.db2.gz	DVRSTAVPJSRBIF-QHCPKHFHSA-N	-1	3	455.565	6.626	10	30		JKEEHM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000033832189	560088427	/nfs/dbraw/zinc/08/84/27/560088427.db2.gz	CDNAGJNJVFLMRS-BCHFMIIMSA-N	-1	3	492.612	6.815	10	30	biogenic,in-vitro	JKEEHM
C[C@@H](O[C@H]1OCC(=O)[N-][C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000065734934	569676400	/nfs/dbraw/zinc/67/64/00/569676400.db2.gz	UISOBKKSNVFVOF-AQQIJUCISA-N	-1	3	451.338	5.155	10	30	in-vitro	JKEEHM
CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Cl)c1[O-]	ZINC000033380581	520625562	/nfs/dbraw/zinc/62/55/62/520625562.db2.gz	RZYDSFAANMOMGZ-OQLLNIDSSA-N	-1	3	453.745	5.098	10	30		JKEEHM
CCCCCCCCCCCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccn2)N1	ZINC000033354777	519987706	/nfs/dbraw/zinc/98/77/06/519987706.db2.gz	DVRSTAVPJSRBIF-HSZRJFAPSA-N	-1	3	455.565	6.626	10	30		JKEEHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O	ZINC000014711641	563006287	/nfs/dbraw/zinc/00/62/87/563006287.db2.gz	KTAQQSUPNZAWEY-XDHUDOTRSA-N	-1	3	452.547	5.913	10	30	biogenic,in-vitro	JKEEHM
CCOc1cc([C@H]2Nc3c4ccccc4ccc3C3=C2CCCC3=O)cc(Br)c1[O-]	ZINC000003634457	194345200	/nfs/dbraw/zinc/34/52/00/194345200.db2.gz	QSCBEWVQWVFNRR-HSZRJFAPSA-N	-1	3	464.359	6.380	10	30		JKEEHM
CCOc1cc([C@@H]2Nc3c4ccccc4ccc3C3=C2CCCC3=O)cc(Br)c1[O-]	ZINC000003634456	194345138	/nfs/dbraw/zinc/34/51/38/194345138.db2.gz	QSCBEWVQWVFNRR-QHCPKHFHSA-N	-1	3	464.359	6.380	10	30		JKEEHM
Cc1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3OCc3ccccc3)[n-]2)cc1F	ZINC000020395448	525077254	/nfs/dbraw/zinc/07/72/54/525077254.db2.gz	FVWGKEPQGSIYHT-MZJWZYIUSA-N	-1	3	490.564	5.008	10	30		JKEEHM
Cc1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccccc3OCc3ccccc3)[n-]2)cc1F	ZINC000020395448	525077262	/nfs/dbraw/zinc/07/72/62/525077262.db2.gz	FVWGKEPQGSIYHT-MZJWZYIUSA-N	-1	3	490.564	5.008	10	30		JKEEHM