smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000033420632	523338137	/nfs/dbraw/zinc/33/81/37/523338137.db2.gz	USNHEGOFXRUJPK-UYRXBGFRSA-N	0	1	482.359	4.920	10	10		JJCEMN
COC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC	ZINC000026937308	563037592	/nfs/dbraw/zinc/03/75/92/563037592.db2.gz	SKBHCRWZLVBHHM-UHFFFAOYSA-N	0	1	466.519	4.690	10	10		JJCEMN
COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1	ZINC000143135373	569867591	/nfs/dbraw/zinc/86/75/91/569867591.db2.gz	PLUYFBRIGUAKBR-UHFFFAOYSA-N	0	1	475.592	4.618	10	10		JJCEMN
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1	ZINC000058962678	195386482	/nfs/dbraw/zinc/38/64/82/195386482.db2.gz	KWLUIHPNDCWPLR-STZFKDTASA-N	0	1	459.527	4.552	10	10		JJCEMN
COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)c(C)c1	ZINC000033317768	521924500	/nfs/dbraw/zinc/92/45/00/521924500.db2.gz	OKAPAVWYXYZJLY-ATVHPVEESA-N	0	1	464.474	4.852	10	10		JJCEMN
OCCOCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	ZINC000031938648	556411761	/nfs/dbraw/zinc/41/17/61/556411761.db2.gz	KZLMZAAAQRUNKZ-SDPNRITHSA-N	0	1	478.580	4.618	10	10	in-vitro	JJCEMN
COc1ccc(NC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC	ZINC000100309727	569757209	/nfs/dbraw/zinc/75/72/09/569757209.db2.gz	GVYMLRSTYIYYSB-BOPFTXTBSA-N	0	1	462.453	4.965	10	10		JJCEMN
CC[N@@H+](Cc1ccncc1)Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21	ZINC000205744098	569874244	/nfs/dbraw/zinc/87/42/44/569874244.db2.gz	IGRGLGHQFJOWOD-UHFFFAOYSA-N	0	1	454.482	4.689	10	10		JJCEMN
CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)cc1	ZINC000059226936	195395446	/nfs/dbraw/zinc/39/54/46/195395446.db2.gz	YSNOEZYZGUQINB-ATVHPVEESA-N	0	1	450.903	4.634	10	10		JJCEMN
CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC	ZINC000033383129	520848095	/nfs/dbraw/zinc/84/80/95/520848095.db2.gz	KQLDTTUIDNGALF-LFIBNONCSA-N	0	1	475.364	4.918	10	10		JJCEMN
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1c(F)cccc1Cl	ZINC000016268288	526088054	/nfs/dbraw/zinc/08/80/54/526088054.db2.gz	JWPDRAJXMOHEGX-PTNGSMBKSA-N	0	1	471.916	4.857	10	10		JJCEMN
CCc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)o3)C2=O)cc1	ZINC000033448475	523966125	/nfs/dbraw/zinc/96/61/25/523966125.db2.gz	GILNPLSAJGBWGS-OQKWZONESA-N	0	1	486.528	4.869	10	10		JJCEMN
COc1ccc(-n2cccc2C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1	ZINC000033420566	523339039	/nfs/dbraw/zinc/33/90/39/523339039.db2.gz	JAEHIOKHCKMQGG-UYRXBGFRSA-N	0	1	482.359	4.920	10	10		JJCEMN
COc1cc(/C=C2/C(=O)NN(c3ccccc3F)C2=O)ccc1OCc1ccccc1Cl	ZINC000033559771	521949316	/nfs/dbraw/zinc/94/93/16/521949316.db2.gz	UQLYWSDUMHKLLF-ATVHPVEESA-N	0	1	452.869	4.528	10	10		JJCEMN
COc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000033319860	522019954	/nfs/dbraw/zinc/01/99/54/522019954.db2.gz	IOEDDJLAOIXGKJ-QPEQYQDCSA-N	0	1	481.755	4.791	10	10		JJCEMN