smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H]1C[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1	ZINC000171183570	352008081	/nfs/dbraw/zinc/00/80/81/352008081.db2.gz	JCXODEHLLIAOHV-RITPCOANSA-N	0	2	259.225	-0.099	10	30		CBEELN
COC(=O)[C@@H]1C[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1	ZINC000171183564	352008584	/nfs/dbraw/zinc/00/85/84/352008584.db2.gz	JCXODEHLLIAOHV-PHDIDXHHSA-N	0	2	259.225	-0.099	10	30		CBEELN
O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1COCCN1CC(F)F	ZINC000329271412	303508500	/nfs/dbraw/zinc/50/85/00/303508500.db2.gz	IAHJNNRUBZJDNG-LURJTMIESA-N	0	2	291.258	-0.067	10	30		CBEELN
COCC[N@H+](CC(=O)[O-])CC(=O)N(C)CCC#N	ZINC000049607387	523664432	/nfs/dbraw/zinc/66/44/32/523664432.db2.gz	PWLWJDMTBWIKDI-UHFFFAOYSA-N	0	2	257.290	-0.609	10	30		CBEELN
COCC[N@@H+](CC(=O)[O-])CC(=O)N(C)CCC#N	ZINC000049607387	523664437	/nfs/dbraw/zinc/66/44/37/523664437.db2.gz	PWLWJDMTBWIKDI-UHFFFAOYSA-N	0	2	257.290	-0.609	10	30		CBEELN
CCOC(=O)/C=N/c1c(N)nc(S)n(C)c1=O	ZINC000584659916	355034980	/nfs/dbraw/zinc/03/49/80/355034980.db2.gz	ZPGHCRMJBUKYPO-NYYWCZLTSA-N	0	2	256.287	-0.083	10	30		CBEELN
O=C(CNC(=O)C(F)(F)F)ON1C(=O)CCC1=O	ZINC000002509800	351309085	/nfs/dbraw/zinc/30/90/85/351309085.db2.gz	RVYYWRRNCURCON-UHFFFAOYSA-N	0	2	268.147	-0.728	10	30	in-vitro	CBEELN
COC(=O)[C@H]1C[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1	ZINC000171183556	352008675	/nfs/dbraw/zinc/00/86/75/352008675.db2.gz	JCXODEHLLIAOHV-WDSKDSINSA-N	0	2	259.225	-0.099	10	30		CBEELN
Cn1nnc(NS(=O)(=O)c2ccccc2C#N)n1	ZINC000127345114	582121721	/nfs/dbraw/zinc/12/17/21/582121721.db2.gz	JKMMTKPVEMKFKQ-UHFFFAOYSA-N	0	2	264.270	-0.117	10	30		CBEELN
O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1COCCN1CC(F)F	ZINC000329271413	303508565	/nfs/dbraw/zinc/50/85/65/303508565.db2.gz	IAHJNNRUBZJDNG-ZCFIWIBFSA-N	0	2	291.258	-0.067	10	30		CBEELN