smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COc1c(Cl)cc(/C=C2\NC(=O)[N-]C2=O)cc1Br	ZINC000002099745	530532291	/nfs/dbraw/zinc/53/22/91/530532291.db2.gz	LKBKUNKMKALYEW-BAQGIRSFSA-N	-2	1	375.562	1.746	40	0		GDABML
CCOC(=O)C(C(C)=O)=C([O-])c1ccc(C(=O)C(C(=O)OCC)=C(C)[O-])cc1	ZINC000100102747	570266038	/nfs/dbraw/zinc/26/60/38/570266038.db2.gz	ODEIZVBXGCUDJK-HOTGVXAUSA-N	-2	1	390.388	1.589	40	0		GDABML
CCOC(=O)C(C(C)=O)=C([O-])c1ccc(C([O-])=C(C(C)=O)C(=O)OCC)cc1	ZINC000100102747	570266039	/nfs/dbraw/zinc/26/60/39/570266039.db2.gz	ODEIZVBXGCUDJK-HOTGVXAUSA-N	-2	1	390.388	1.589	40	0		GDABML
CCOC(=O)C(C(C)=O)=C([O-])c1ccc(C(=O)C(C(=O)OCC)=C(C)[O-])cc1	ZINC000100102743	570266031	/nfs/dbraw/zinc/26/60/31/570266031.db2.gz	ODEIZVBXGCUDJK-HZPDHXFCSA-N	-2	1	390.388	1.589	40	0		GDABML
CCOC(=O)C(C(C)=O)=C([O-])c1ccc(C([O-])=C(C(C)=O)C(=O)OCC)cc1	ZINC000100102743	570266032	/nfs/dbraw/zinc/26/60/32/570266032.db2.gz	ODEIZVBXGCUDJK-HZPDHXFCSA-N	-2	1	390.388	1.589	40	0		GDABML
CCOC(=O)C(=C([O-])c1cccnc1)C(C(=O)OCC)=C([O-])c1cccnc1	ZINC000017299137	570944506	/nfs/dbraw/zinc/94/45/06/570944506.db2.gz	XWWFIKSUVXOFTB-IYBDPMFKSA-N	-2	1	384.388	1.901	40	0		GDABML
CCOC(=O)C(=C([O-])c1cccnc1)C(C(=O)OCC)=C([O-])c1cccnc1	ZINC000001667326	206388567	/nfs/dbraw/zinc/38/85/67/206388567.db2.gz	XWWFIKSUVXOFTB-HOTGVXAUSA-N	-2	1	384.388	1.901	40	0		GDABML
O=C([O-])c1cnc(COc2ccc(S(=O)(=O)N3CCCCC3)cc2)[n-]c1=O	ZINC000226105155	570641629	/nfs/dbraw/zinc/64/16/29/570641629.db2.gz	GFWJYDQKZJEGDS-UHFFFAOYSA-N	-2	1	393.421	1.222	40	0		GDABML
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1	ZINC000013078322	530558201	/nfs/dbraw/zinc/55/82/01/530558201.db2.gz	PMIFXKVWKMFUHI-UHFFFAOYSA-N	-2	1	384.435	1.152	40	0		GDABML
CCOC(=O)C(=C([O-])c1cccnc1)C(C(=O)OCC)=C([O-])c1cccnc1	ZINC000001667329	206388045	/nfs/dbraw/zinc/38/80/45/206388045.db2.gz	XWWFIKSUVXOFTB-HZPDHXFCSA-N	-2	1	384.388	1.901	40	0		GDABML
CCN(CC)S(=O)(=O)c1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000226105128	570641624	/nfs/dbraw/zinc/64/16/24/570641624.db2.gz	CAFPOFRPPCHAJN-UHFFFAOYSA-N	-2	1	381.410	1.078	40	0		GDABML
CCOC(=O)C(C(C)=O)=C([O-])c1ccc(C(=O)C(C(=O)OCC)=C(C)[O-])cc1	ZINC000100102740	208371598	/nfs/dbraw/zinc/37/15/98/208371598.db2.gz	ODEIZVBXGCUDJK-IYBDPMFKSA-N	-2	1	390.388	1.589	40	0		GDABML
CCOC(=O)C(C(C)=O)=C([O-])c1ccc(C([O-])=C(C(C)=O)C(=O)OCC)cc1	ZINC000100102740	208371605	/nfs/dbraw/zinc/37/16/05/208371605.db2.gz	ODEIZVBXGCUDJK-IYBDPMFKSA-N	-2	1	390.388	1.589	40	0		GDABML
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C([O-])=C1C(=O)NC(=S)NC1=O	ZINC000102958778	530831453	/nfs/dbraw/zinc/83/14/53/530831453.db2.gz	YQCMAKSQHOECBL-UHFFFAOYSA-N	-2	1	394.623	1.302	40	0		GDABML
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000226105194	570641707	/nfs/dbraw/zinc/64/17/07/570641707.db2.gz	UNBJPPIRNHYYQW-UHFFFAOYSA-N	-2	1	393.421	1.140	40	0		GDABML
COc1cccc([N-]S(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)c1	ZINC000032080996	209181098	/nfs/dbraw/zinc/18/10/98/209181098.db2.gz	GBLRMRQBYZXSRZ-GFCCVEGCSA-N	-2	1	390.417	1.934	40	0		GDABML