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-])c1cc2c(cc1NS(=O)(=O)c1cccc3nsnc31)OCCO2	ZINC000019078997	570727632	/nfs/dbraw/zinc/72/76/32/570727632.db2.gz	CNVXYSYZDFENRZ-UHFFFAOYSA-N	-1	2	393.402	1.962	50	10		GDCALM
O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1	ZINC000000706534	570296718	/nfs/dbraw/zinc/29/67/18/570296718.db2.gz	NVPVFFMZDATEQL-UKTHLTGXSA-N	-1	2	384.319	1.956	50	10		GDCALM
O=C([O-])c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000006975160	204227781	/nfs/dbraw/zinc/22/77/81/204227781.db2.gz	WUGJMCDJICCUSG-QPEQYQDCSA-N	-1	2	380.312	1.780	50	10		GDCALM
Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1	ZINC000019593779	207144155	/nfs/dbraw/zinc/14/41/55/207144155.db2.gz	NFHQTWFGUZTMMA-ZROIWOOFSA-N	-1	2	381.344	1.978	50	10		GDCALM
O=C([O-])c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000004703311	570395463	/nfs/dbraw/zinc/39/54/63/570395463.db2.gz	ZWWDNLQRGWJMTF-NTUHNPAUSA-N	-1	2	380.312	1.780	50	10		GDCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000002967864	136196514	/nfs/dbraw/zinc/19/65/14/136196514.db2.gz	VXRZZJVCJKWLMN-XNTDXEJSSA-N	-1	2	396.355	1.825	50	10		GDCALM
Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(O)c(C(=O)[O-])c3)C2=O)c1	ZINC000033913197	570500487	/nfs/dbraw/zinc/50/04/87/570500487.db2.gz	WYUNXTGOCDPFOM-ZROIWOOFSA-N	-1	2	381.344	1.978	50	10		GDCALM
CSCC[C@@H](NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)[O-]	ZINC000002428287	209364269	/nfs/dbraw/zinc/36/42/69/209364269.db2.gz	WGKMCTWPPVLAEV-JATZPVMKSA-N	-1	2	381.385	1.088	50	10		GDCALM
COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(=O)[O-])cc2)C1=O	ZINC000009358110	221079243	/nfs/dbraw/zinc/07/92/43/221079243.db2.gz	RLSRIWVJUFVMDY-GXDHUFHOSA-N	-1	2	396.355	1.825	50	10		GDCALM
O=C([O-])c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000002990690	136196544	/nfs/dbraw/zinc/19/65/44/136196544.db2.gz	WUGJMCDJICCUSG-NTUHNPAUSA-N	-1	2	380.312	1.780	50	10		GDCALM
Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1	ZINC000101622794	570828138	/nfs/dbraw/zinc/82/81/38/570828138.db2.gz	MSMMIXYCQPRRRG-NTEUORMPSA-N	-1	2	381.344	1.978	50	10		GDCALM
C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000002274350	530532361	/nfs/dbraw/zinc/53/23/61/530532361.db2.gz	LEFWIADXMYFREE-XFXZXTDPSA-N	-1	2	381.230	1.067	50	10		GDCALM
Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1	ZINC000020494038	570263790	/nfs/dbraw/zinc/26/37/90/570263790.db2.gz	MSMMIXYCQPRRRG-ZROIWOOFSA-N	-1	2	381.344	1.978	50	10		GDCALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1O	ZINC000001147262	136195954	/nfs/dbraw/zinc/19/59/54/136195954.db2.gz	LHNKOPZFWUNDKV-MDWZMJQESA-N	-1	2	382.328	1.765	50	10		GDCALM
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c([O-])cc1O	ZINC000002189832	570278212	/nfs/dbraw/zinc/27/82/12/570278212.db2.gz	DQGFRMDVOVRQRS-IZZDOVSWSA-N	-1	2	385.357	1.837	50	10		GDCALM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1ccc(O)c(S(N)(=O)=O)c1	ZINC000095444497	530817597	/nfs/dbraw/zinc/81/75/97/530817597.db2.gz	ZHYPSUCKPHQTRF-UHFFFAOYSA-N	-1	2	387.395	1.057	50	10		GDCALM