smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCO)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004212626	561694134	/nfs/dbraw/zinc/69/41/34/561694134.db2.gz	GJGDLRSSCNAKGL-KMVLDZISSA-N	-1	0	508.911	0.020	10	30	world	KCEERM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(C[n+]1ccccc1)[C@H]2C(=O)[O-])c1csc(N)n1)C(=O)[O-]	ZINC000072130587	553642046	/nfs/dbraw/zinc/64/20/46/553642046.db2.gz	LRKHKETXQNDOKF-KRHGNFGTSA-O	-1	0	547.595	0.034	10	30	in-vitro	KCEERM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC=C(C[n+]1ccccc1)[C@@H]2C(=O)[O-])c1csc(N)n1)C(=O)[O-]	ZINC000072130588	553642255	/nfs/dbraw/zinc/64/22/55/553642255.db2.gz	LRKHKETXQNDOKF-GTDXMKGJSA-O	-1	0	547.595	0.034	10	30	in-vitro	KCEERM
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)[O-]	ZINC000072134933	562727446	/nfs/dbraw/zinc/72/74/46/562727446.db2.gz	CPEIGBDIJPZAEK-UHFFFAOYSA-N	-1	0	660.766	0.944	10	30		KCEERM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)CS[C@H]12)c1csc(N)n1	ZINC000095606199	562781959	/nfs/dbraw/zinc/78/19/59/562781959.db2.gz	IKYGJSBKPPIKJK-YZURVANNSA-N	-1	0	764.765	0.986	10	30		KCEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000200151468	571569193	/nfs/dbraw/zinc/56/91/93/571569193.db2.gz	AKLMFDDQCHURPW-ISIOAQNYSA-N	-1	0	558.563	0.137	10	30		KCEERM
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	ZINC000301054370	572142659	/nfs/dbraw/zinc/14/26/59/572142659.db2.gz	ZBHXIWJRIFEVQY-BLLLJJGKSA-N	-1	0	523.574	0.981	10	30		KCEERM
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1	ZINC000301054371	572142683	/nfs/dbraw/zinc/14/26/83/572142683.db2.gz	ZBHXIWJRIFEVQY-LRDDRELGSA-N	-1	0	523.574	0.981	10	30		KCEERM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1	ZINC000301054372	572142609	/nfs/dbraw/zinc/14/26/09/572142609.db2.gz	ZBHXIWJRIFEVQY-WBMJQRKESA-N	-1	0	523.574	0.981	10	30		KCEERM