smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1O[C@H](Oc2ccc(CNC(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613536	571715892	/nfs/dbraw/zinc/71/58/92/571715892.db2.gz	NYQKSLDPYVPTRT-PXSMZSCLSA-N	0	2	354.384	0.176	1	30	endogenous,in-man	FCEFLN
O=C[C@@H](CCO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000006091283	560205107	/nfs/dbraw/zinc/20/51/07/560205107.db2.gz	GMVJTFZRAUCHLC-SSDOTTSWSA-N	0	2	358.302	0.949	1	30	in-vitro	FCEFLN
C[N@H+]1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@@H](C#N)N1[C@@H](CO)c3c(O)ccc(O)c3C[C@@H]21	ZINC000049799785	221027683	/nfs/dbraw/zinc/02/76/83/221027683.db2.gz	VFHRYFGNNLUYOP-LYXPKGDXSA-N	0	2	359.382	0.037	1	30		FCEFLN
C[N@@H+]1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@@H](C#N)N1[C@@H](CO)c3c(O)ccc(O)c3C[C@@H]21	ZINC000049799785	221027686	/nfs/dbraw/zinc/02/76/86/221027686.db2.gz	VFHRYFGNNLUYOP-LYXPKGDXSA-N	0	2	359.382	0.037	1	30		FCEFLN
COC(C)(C)[C@@H]1C=C2C(=O)[C@H]3O[C@H]3[C@H]3C=C[C@H]([C@H]3O)[C@@H]2C(=O)C1=CCO	ZINC000102128584	209232190	/nfs/dbraw/zinc/23/21/90/209232190.db2.gz	NABFEYPSELFZTD-YDININHPSA-N	0	2	360.406	0.585	1	30		FCEFLN
COC(C)(C)C1C=C2C(=O)[C@H]3O[C@H]3[C@H]3C=C[C@H]([C@H]3O)[C@@H]2C(=O)C1=CCO	ZINC000102128584	209232196	/nfs/dbraw/zinc/23/21/96/209232196.db2.gz	NABFEYPSELFZTD-YDININHPSA-N	0	2	360.406	0.585	1	30		FCEFLN
O=C[C@H](CCO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000006091282	560205113	/nfs/dbraw/zinc/20/51/13/560205113.db2.gz	GMVJTFZRAUCHLC-ZETCQYMHSA-N	0	2	358.302	0.949	1	30	in-vitro	FCEFLN
C[C@H]1O[C@@H](Oc2ccc(CNC(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613535	571715822	/nfs/dbraw/zinc/71/58/22/571715822.db2.gz	NYQKSLDPYVPTRT-HAAGFXOZSA-N	0	2	354.384	0.176	1	30	endogenous,in-man	FCEFLN
CC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1C(=O)NC(=O)NC1=O	ZINC000103235914	222327726	/nfs/dbraw/zinc/32/77/26/222327726.db2.gz	YPNISSULPQOIIC-PJQLUOCWSA-N	0	2	350.247	0.273	1	30		FCEFLN
C[N@H+]1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@H](C#N)N1[C@@H](CO)c3c(O)ccc(O)c3C[C@@H]21	ZINC000058500252	221120568	/nfs/dbraw/zinc/12/05/68/221120568.db2.gz	VFHRYFGNNLUYOP-GSUDJIOBSA-N	0	2	359.382	0.037	1	30		FCEFLN
C[N@@H+]1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@H](C#N)N1[C@@H](CO)c3c(O)ccc(O)c3C[C@@H]21	ZINC000058500252	221120572	/nfs/dbraw/zinc/12/05/72/221120572.db2.gz	VFHRYFGNNLUYOP-GSUDJIOBSA-N	0	2	359.382	0.037	1	30		FCEFLN
C#C[C@H](CC(=O)[O-])NC(=O)CNC(=O)CCCc1ccc2c([nH+]1)NCCC2	ZINC000013436040	220066828	/nfs/dbraw/zinc/06/68/28/220066828.db2.gz	PNOOUBYTEJHUQX-CQSZACIVSA-N	0	2	372.425	0.471	1	30		FCEFLN
C[C@H]1O[C@H](Oc2ccc(CNC(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613537	571715816	/nfs/dbraw/zinc/71/58/16/571715816.db2.gz	NYQKSLDPYVPTRT-YRSIJOKUSA-N	0	2	354.384	0.176	1	30	endogenous,in-man	FCEFLN
C#C[C@H](CC(=O)[O-])NC(=O)CN1CCC[C@@H](CCc2cc[nH+]c(N)c2)C1=O	ZINC000029559805	220609341	/nfs/dbraw/zinc/60/93/41/220609341.db2.gz	KRMFBDFPPIORKF-LSDHHAIUSA-N	0	2	372.425	0.428	1	30		FCEFLN
C[C@@H]1O[C@@H](Oc2ccc(CNC(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613534	571715697	/nfs/dbraw/zinc/71/56/97/571715697.db2.gz	NYQKSLDPYVPTRT-DRLPCLEQSA-N	0	2	354.384	0.176	1	30	endogenous,in-man	FCEFLN