smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)NC(=O)N(c5ccccc5)C4=O)ccc3N3CCC[C@@H]32)C1=O	ZINC000002205363	551793212	/nfs/dbraw/zinc/79/32/12/551793212.db2.gz	STYWODJOAQNHTJ-CKNGIZQFSA-N	0	2	527.537	1.915	50	10		KDCALN
O=c1[nH]c(=S)[nH]c(O)c1C=Nc1ccc(Oc2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)cc1	ZINC000003067017	552284969	/nfs/dbraw/zinc/28/49/69/552284969.db2.gz	DZZPWQXFWYUBDY-UHFFFAOYSA-N	0	2	508.541	1.132	50	10		KDCALN
COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)nc(OC)n1	ZINC000008424752	553014154	/nfs/dbraw/zinc/01/41/54/553014154.db2.gz	JTDQHKDJFDMAES-LGMDPLHJSA-N	0	2	524.515	1.873	50	10		KDCALN
O=C1NC(=S)NC(=O)C1=Cc1cc(I)c(O)c(I)c1	ZINC000008443257	553045893	/nfs/dbraw/zinc/04/58/93/553045893.db2.gz	GFSFWMCRRQFNLV-UHFFFAOYSA-N	0	2	500.055	1.516	50	10		KDCALN
O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)N1CCOCC1	ZINC000014011014	553499280	/nfs/dbraw/zinc/49/92/80/553499280.db2.gz	LZFAUOBBWCQYAD-YBFXNURJSA-N	0	2	502.483	1.895	50	10		KDCALN
Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1	ZINC000020559659	553672293	/nfs/dbraw/zinc/67/22/93/553672293.db2.gz	ZJRYIXJBAMHXEL-FXAWDEMLSA-N	0	2	522.587	1.849	50	10		KDCALN
Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1	ZINC000020559661	553672252	/nfs/dbraw/zinc/67/22/52/553672252.db2.gz	ZJRYIXJBAMHXEL-PXNSSMCTSA-N	0	2	522.587	1.849	50	10		KDCALN
Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1F	ZINC000033357660	553950096	/nfs/dbraw/zinc/95/00/96/553950096.db2.gz	CONAHNWNEISPBE-FXAWDEMLSA-N	0	2	540.577	1.988	50	10		KDCALN
Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1F	ZINC000033357661	553949986	/nfs/dbraw/zinc/94/99/86/553949986.db2.gz	CONAHNWNEISPBE-PXNSSMCTSA-N	0	2	540.577	1.988	50	10		KDCALN
COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4nc5c(=O)n(C)c(=O)n(C)c5nc4c3)C2=O)cc1	ZINC000096562159	553755412	/nfs/dbraw/zinc/75/54/12/553755412.db2.gz	BTMLWHXKJNMISS-RVDMUPIBSA-N	0	2	501.459	1.608	50	10		KDCALN
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(c5ccccc5)C4=O)ccc3N3CCC[C@@H]32)C1=O	ZINC000097967870	553924556	/nfs/dbraw/zinc/92/45/56/553924556.db2.gz	WSIMYBNHPVOJQW-JENJNIGESA-N	0	2	542.552	1.827	50	10		KDCALN
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(c5ccccc5)C4=O)ccc3N3CCC[C@H]32)C1=O	ZINC000097967871	553924354	/nfs/dbraw/zinc/92/43/54/553924354.db2.gz	WSIMYBNHPVOJQW-DQYQWZCESA-N	0	2	542.552	1.827	50	10		KDCALN
CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(F)cc3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1	ZINC000102072812	554874089	/nfs/dbraw/zinc/87/40/89/554874089.db2.gz	YDRSNTNDHYQBSL-LPHOPBHVSA-N	0	2	526.550	1.680	50	10		KDCALN
CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(F)cc3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1	ZINC000102072820	554874061	/nfs/dbraw/zinc/87/40/61/554874061.db2.gz	YDRSNTNDHYQBSL-APWZRJJASA-N	0	2	526.550	1.680	50	10		KDCALN
COc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1	ZINC000102072831	554874122	/nfs/dbraw/zinc/87/41/22/554874122.db2.gz	GOTWPUWWMTYTMJ-PXNSSMCTSA-N	0	2	538.586	1.549	50	10		KDCALN
COc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(N(C)C)cc3)c3c(O)[nH]c(=O)[nH]c3=O)nc2O)cc1	ZINC000102072834	554874068	/nfs/dbraw/zinc/87/40/68/554874068.db2.gz	GOTWPUWWMTYTMJ-FXAWDEMLSA-N	0	2	538.586	1.549	50	10		KDCALN
CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccccc3F)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1	ZINC000102072845	554874082	/nfs/dbraw/zinc/87/40/82/554874082.db2.gz	GARJSTUAMDSQEV-LPHOPBHVSA-N	0	2	526.550	1.680	50	10		KDCALN
CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccccc3F)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1	ZINC000102072851	554874033	/nfs/dbraw/zinc/87/40/33/554874033.db2.gz	GARJSTUAMDSQEV-APWZRJJASA-N	0	2	526.550	1.680	50	10		KDCALN
COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)nc(OC)n1	ZINC000103877284	571368526	/nfs/dbraw/zinc/36/85/26/571368526.db2.gz	JTDQHKDJFDMAES-GHRIWEEISA-N	0	2	524.515	1.873	50	10		KDCALN
CC[N@H+]1CCN2c3ccc(NC=C4C(=O)NC(=O)N(C(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	ZINC000245326861	572233064	/nfs/dbraw/zinc/23/30/64/572233064.db2.gz	MMPCPWSTMDGFJB-MTGKDYNDSA-N	0	2	551.604	1.413	50	10		KDCALN