smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1	ZINC000002866618	557412445	/nfs/dbraw/zinc/41/24/45/557412445.db2.gz	JYUYTYXHBKSMML-UHFFFAOYSA-N	-2	1	412.423	3.025	50	10		HGCAML
CCOC(=O)c1cn[nH]c1N=C(C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000100109693	559151679	/nfs/dbraw/zinc/15/16/79/559151679.db2.gz	RTVUULPELMRUGM-GDNBJRDFSA-N	-2	1	410.459	3.305	50	10		HGCAML
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1	ZINC000020030320	558324142	/nfs/dbraw/zinc/32/41/42/558324142.db2.gz	NCBLKXRCPLJLIW-UHFFFAOYSA-N	-2	1	416.842	3.372	50	10		HGCAML
O=C([O-])c1ccc(COc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1	ZINC000020030320	558324145	/nfs/dbraw/zinc/32/41/45/558324145.db2.gz	NCBLKXRCPLJLIW-UHFFFAOYSA-N	-2	1	416.842	3.372	50	10		HGCAML
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1	ZINC000020030320	558324149	/nfs/dbraw/zinc/32/41/49/558324149.db2.gz	NCBLKXRCPLJLIW-UHFFFAOYSA-N	-2	1	416.842	3.372	50	10		HGCAML
O=C1c2c([O-])ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc([O-])c21	ZINC000033839095	558771745	/nfs/dbraw/zinc/77/17/45/558771745.db2.gz	VOCYGZAHYQXJOF-UHFFFAOYSA-N	-2	1	420.377	3.060	50	10		HGCAML
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12	ZINC000004365609	557547283	/nfs/dbraw/zinc/54/72/83/557547283.db2.gz	UDCKXEFJOHLCKM-VHEBQXMUSA-N	-2	1	423.428	3.036	50	10	endogenous,in-man	HGCAML
O=C1C=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C(=NNc3ccccc3)C(O)=C12	ZINC000263598891	571110739	/nfs/dbraw/zinc/11/07/39/571110739.db2.gz	IJDLCOIGFNUHAQ-UHFFFAOYSA-N	-2	1	424.412	3.160	50	10		HGCAML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccccc1	ZINC000263598891	571110744	/nfs/dbraw/zinc/11/07/44/571110744.db2.gz	IJDLCOIGFNUHAQ-UHFFFAOYSA-N	-3	1	424.412	3.160	50	10		HGCAML
O=C([O-])c1ccc(COc2ccc(Cl)cc2/C=C2/C(=O)[N-]C(=S)NC2=O)cc1	ZINC000020030316	558324090	/nfs/dbraw/zinc/32/40/90/558324090.db2.gz	FNRZVLGPOCOEHB-UHFFFAOYSA-N	-2	1	416.842	3.372	50	10		HGCAML
O=C([O-])c1ccc(COc2ccc(Cl)cc2/C=C2\C(=O)[N-]C(=S)NC2=O)cc1	ZINC000020030316	558324092	/nfs/dbraw/zinc/32/40/92/558324092.db2.gz	FNRZVLGPOCOEHB-UHFFFAOYSA-N	-2	1	416.842	3.372	50	10		HGCAML
O=C([O-])c1ccc(COc2ccc(Cl)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000020030316	558324095	/nfs/dbraw/zinc/32/40/95/558324095.db2.gz	FNRZVLGPOCOEHB-UHFFFAOYSA-N	-2	1	416.842	3.372	50	10		HGCAML
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc([O-])c(Cl)c1	ZINC000001220274	132242894	/nfs/dbraw/zinc/24/28/94/132242894.db2.gz	BKPODOLNHJJRDQ-WUXMJOGZSA-N	-2	1	421.634	3.475	50	10		HGCAML
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc([O-])c(Cl)c1	ZINC000002958832	132260510	/nfs/dbraw/zinc/26/05/10/132260510.db2.gz	YBDBHZRGLFIUFV-KPKJPENVSA-N	-2	1	421.634	3.475	50	10		HGCAML
Cc1cc([N-]S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1[O-]	ZINC000002503798	568777545	/nfs/dbraw/zinc/77/75/45/568777545.db2.gz	ADKNYRBKQZAQFK-UHFFFAOYSA-N	-2	1	403.481	3.334	50	10		HGCAML
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000004503513	568918273	/nfs/dbraw/zinc/91/82/73/568918273.db2.gz	ZGECIUVJADIBAS-CXUHLZMHSA-N	-2	1	401.465	3.461	50	10		HGCAML
O=C1C=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C(=NNc3ccccc3)C(O)=C12	ZINC000012358828	558386811	/nfs/dbraw/zinc/38/68/11/558386811.db2.gz	IJDLCOIGFNUHAQ-ISLYRVAYSA-N	-2	1	424.412	3.160	50	10	in-vitro	HGCAML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccccc1	ZINC000012358828	558386814	/nfs/dbraw/zinc/38/68/14/558386814.db2.gz	IJDLCOIGFNUHAQ-ISLYRVAYSA-N	-3	1	424.412	3.160	50	10	in-vitro	HGCAML
Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	ZINC000170610503	569245361	/nfs/dbraw/zinc/24/53/61/569245361.db2.gz	HLOTZHGIWVUJLM-UHFFFAOYSA-N	-2	1	412.386	3.196	50	10		HGCAML
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000002301890	557335597	/nfs/dbraw/zinc/33/55/97/557335597.db2.gz	NLOLDCJAJMMYCK-CXUHLZMHSA-N	-2	1	401.465	3.461	50	10		HGCAML