smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1cc(Cl)cc(Cl)c1	ZINC000103918785	528067142	/nfs/dbraw/zinc/06/71/42/528067142.db2.gz	BKQPLDVCNJPRMD-UYRXBGFRSA-N	0	1	388.298	5.882	40	10		GKCBMN
CN1C(=O)/C(=C\c2ccc(/N=N/c3cccc(Cl)c3)cc2O)SC1=S	ZINC000408731265	530039663	/nfs/dbraw/zinc/03/96/63/530039663.db2.gz	ZVRLEYOWICEZKP-KGIQIDGLSA-N	0	1	389.889	5.292	40	10		GKCBMN
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc([O-])c(C[NH+]3CCCC3)cc21	ZINC000001760393	212256064	/nfs/dbraw/zinc/25/60/64/212256064.db2.gz	KVMDJZAOBOVORV-UHFFFAOYSA-N	0	1	393.527	5.488	40	10	in-vitro	GKCBMN
CN(C)Cc1cc(/N=N/c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	ZINC000006006801	570463785	/nfs/dbraw/zinc/46/37/85/570463785.db2.gz	RUFZYCYLQXSQLA-OCOZRVBESA-N	0	1	393.874	6.036	40	10		GKCBMN
O=C1/C(=C\c2cc(Cl)cc(Cl)c2O)SC(=S)N1c1ccccc1	ZINC000016488339	570926120	/nfs/dbraw/zinc/92/61/20/570926120.db2.gz	LHDIUPOQSHMUNE-NTUHNPAUSA-N	0	1	382.293	5.105	40	10		GKCBMN
C[C@]12CC3CC(C[NH2+]Cc4cc(Br)ccc4[O-])(C1)C[C@@](C)(C3)C2	ZINC000016790362	570933381	/nfs/dbraw/zinc/93/33/81/570933381.db2.gz	KETWCKBIBJDNDA-ODNNXGBQSA-N	0	1	378.354	5.241	40	10		GKCBMN
Fc1cc(CN(Cc2ccccc2)Cc2ccncc2)ccc1N1CCCC1	ZINC000019371525	210246954	/nfs/dbraw/zinc/24/69/54/210246954.db2.gz	UISAFLBTBKHMOU-UHFFFAOYSA-N	0	1	375.491	5.023	40	10		GKCBMN
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N(C)C)cc3)c2c1	ZINC000004522593	570381774	/nfs/dbraw/zinc/38/17/74/570381774.db2.gz	OBCKMAZMNQBZOY-UHFFFAOYSA-N	0	1	377.875	5.860	40	10		GKCBMN
O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1c(Cl)cccc1Cl	ZINC000004406968	570628864	/nfs/dbraw/zinc/62/88/64/570628864.db2.gz	HEJFYBQKEKIICV-UHFFFAOYSA-N	0	1	386.691	5.254	40	10		GKCBMN
Cc1ccc(O)c([N+](=O)[N-]c2ccccc2NN=C2C(=O)C=Cc3ccccc32)c1	ZINC000004718908	570636374	/nfs/dbraw/zinc/63/63/74/570636374.db2.gz	FBUFDGDCTQFOAB-DYORGOFNSA-N	0	1	398.422	6.901	40	10		GKCBMN
O=S(=O)(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc2cccnc21	ZINC000018129897	221387621	/nfs/dbraw/zinc/38/76/21/221387621.db2.gz	JYUGCOWVEBGLRY-WCWDXBQESA-N	0	1	388.452	5.451	40	10		GKCBMN
O=c1oc2c(Cl)cc(Cl)cc2c(-c2ccccc2)c1C1=CC=CCC1=S	ZINC000071404980	570686992	/nfs/dbraw/zinc/68/69/92/570686992.db2.gz	SOYDFQIREJBUTL-UHFFFAOYSA-N	0	1	399.298	6.480	40	10		GKCBMN
Cc1cc(C)c(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(C)c1	ZINC000059502706	570738873	/nfs/dbraw/zinc/73/88/73/570738873.db2.gz	BHMXTMHTRCWKHR-UHFFFAOYSA-N	0	1	392.933	5.190	40	10		GKCBMN
CC/C(=C(/CC)c1ccc([O-])c(C[NH+]2CCCCC2)c1)c1ccc(OC)cc1	ZINC000001641575	212252437	/nfs/dbraw/zinc/25/24/37/212252437.db2.gz	DYCPAQKCVNRCQY-WCWDXBQESA-N	0	1	379.544	6.118	40	10		GKCBMN
CC(Nc1ccccc1Sc1ccccc1)=C1C(C)=NN(c2ccccc2)C1=O	ZINC000112124870	527540485	/nfs/dbraw/zinc/54/04/85/527540485.db2.gz	MXOVYWVNGVBOHJ-QJOMJCCJSA-N	0	1	399.519	5.946	40	10		GKCBMN
CC(C)(C)c1ccc(/C=C2\SC(=S)N(CN3CCCCCC3)C2=O)cc1	ZINC000059488425	570658324	/nfs/dbraw/zinc/65/83/24/570658324.db2.gz	JXJDZSMMLOMAJT-JXAWBTAJSA-N	0	1	388.602	5.019	40	10		GKCBMN
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc32)cc1	ZINC000005008943	570423587	/nfs/dbraw/zinc/42/35/87/570423587.db2.gz	IXNKQDSRADETAL-UHFFFAOYSA-N	0	1	397.887	5.157	40	10		GKCBMN
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc([O-])c2C[NH+]1CCCC1	ZINC000001760391	212255960	/nfs/dbraw/zinc/25/59/60/212255960.db2.gz	SBRIHEHOOSDSDU-UHFFFAOYSA-N	0	1	393.527	5.488	40	10	in-vitro	GKCBMN
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc([N+](=O)[O-])cc3)c2c1	ZINC000004366506	204042549	/nfs/dbraw/zinc/04/25/49/204042549.db2.gz	HVDVDZUJOHLSKI-UHFFFAOYSA-N	0	1	379.803	5.702	40	10		GKCBMN
O=C1/C(=C\c2cc(Cl)cc(Cl)c2O)SC(=S)N1C1CCCCC1	ZINC000015012180	210143991	/nfs/dbraw/zinc/14/39/91/210143991.db2.gz	GSMBYKVVMHLBMJ-NTUHNPAUSA-N	0	1	388.341	5.233	40	10		GKCBMN