smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-]	ZINC000006892366	441022331	/nfs/dbraw/zinc/02/23/31/441022331.db2.gz	SUTDFODCQZJZEB-TVQRCGJNSA-N	-1	2	327.358	1.337	40	0		EDABLM
COc1ccc(C)cc1S(=O)(=O)Nc1nc(C)c(C(=O)[O-])s1	ZINC000020156599	441263124	/nfs/dbraw/zinc/26/31/24/441263124.db2.gz	CMAHKWAMWLSJAA-UHFFFAOYSA-N	-1	2	342.398	2.268	40	0		EDABLM
Cc1csc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1	ZINC000021518599	441271817	/nfs/dbraw/zinc/27/18/17/441271817.db2.gz	XGNPFHYHNJIIQJ-UHFFFAOYSA-N	-1	2	326.399	2.270	40	0		EDABLM
CC(C)(C)OC(=O)NCCOc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	ZINC000144242127	441880142	/nfs/dbraw/zinc/88/01/42/441880142.db2.gz	PEGTVRIHSZAVQS-UHFFFAOYSA-N	-1	2	326.305	1.382	40	0		EDABLM
CC(C)n1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)n1	ZINC000281312109	273460182	/nfs/dbraw/zinc/46/01/82/273460182.db2.gz	ZFQHHCPXWOHGCW-UHFFFAOYSA-N	-1	2	339.373	1.728	40	0		EDABLM
COCCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])sc2C)cn1	ZINC000387900672	447475612	/nfs/dbraw/zinc/47/56/12/447475612.db2.gz	UQGYBXJHLNZJLG-UHFFFAOYSA-N	-1	2	345.402	1.398	40	0		EDABLM
NC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000223369154	443089530	/nfs/dbraw/zinc/08/95/30/443089530.db2.gz	QZEZDPONUQSICT-UHFFFAOYSA-N	-1	2	338.316	1.424	40	0		EDABLM
CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-]	ZINC000006892367	441023303	/nfs/dbraw/zinc/02/33/03/441023303.db2.gz	SUTDFODCQZJZEB-NOZJJQNGSA-N	-1	2	327.358	1.337	40	0		EDABLM
CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-]	ZINC000006892369	441023067	/nfs/dbraw/zinc/02/30/67/441023067.db2.gz	SUTDFODCQZJZEB-ZANVPECISA-N	-1	2	327.358	1.337	40	0		EDABLM
Cn1nccc1S(=O)(=O)Nc1cc2c(cc1C(=O)[O-])CCCC2	ZINC000282297576	273624602	/nfs/dbraw/zinc/62/46/02/273624602.db2.gz	WVHOTZGSPKKGAV-UHFFFAOYSA-N	-1	2	335.385	1.798	40	0		EDABLM
O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O	ZINC000408594206	250306473	/nfs/dbraw/zinc/30/64/73/250306473.db2.gz	SWQFITKEIAQIBF-FPYGCLRLSA-N	-1	2	331.111	1.676	40	0		EDABLM
COc1ccc(F)cc1S(=O)(=O)Nc1nc(C)c(C(=O)[O-])s1	ZINC000020156610	441263568	/nfs/dbraw/zinc/26/35/68/441263568.db2.gz	JXFMACPDDCZBRM-UHFFFAOYSA-N	-1	2	346.361	2.098	40	0		EDABLM
CS(=O)(=O)c1c[nH]nc1[C@H]1CC[N@@H+](CCOc2ccccc2)C1	ZINC000257227659	443124419	/nfs/dbraw/zinc/12/44/19/443124419.db2.gz	FQHRPGISOVWOSP-ZDUSSCGKSA-N	-1	2	335.429	1.682	40	0		EDABLM
Cc1oncc1NS(=O)(=O)c1ccc(C)c(OCC(=O)[O-])c1C	ZINC000350297977	445808597	/nfs/dbraw/zinc/80/85/97/445808597.db2.gz	ARLLMIBHVZKFGD-UHFFFAOYSA-N	-1	2	340.357	1.864	40	0		EDABLM
CC(C)(C)OC(=O)N1CCc2[nH]c3c(C(=O)[O-])cnn3c(=O)c2C1	ZINC000096516630	442146796	/nfs/dbraw/zinc/14/67/96/442146796.db2.gz	WDCHHVFBIJLIMA-UHFFFAOYSA-N	-1	2	334.332	1.014	40	0		EDABLM
CC(C)(C)OC(=O)N1CCc2nc3c(C(=O)[O-])c[nH]n3c(=O)c2C1	ZINC000096516630	442146801	/nfs/dbraw/zinc/14/68/01/442146801.db2.gz	WDCHHVFBIJLIMA-UHFFFAOYSA-N	-1	2	334.332	1.014	40	0		EDABLM
Nc1nc(=O)c2c([nH]1)NCC(CCNc1ccc(C(=O)[O-])cc1)=N2	ZINC000004823107	440927842	/nfs/dbraw/zinc/92/78/42/440927842.db2.gz	KCMJLKPNBXLNNJ-UHFFFAOYSA-N	-1	2	328.332	1.051	40	0	in-vitro,metabolite	EDABLM
COc1ccc(S(=O)(=O)Nc2cc(C)n(C)n2)cc1CC(=O)[O-]	ZINC000340807720	444517942	/nfs/dbraw/zinc/51/79/42/444517942.db2.gz	UVFYHNVDISFICN-UHFFFAOYSA-N	-1	2	339.373	1.165	40	0		EDABLM
Cn1ncc(NS(=O)(=O)c2cccc3c2OCCC3)c1C(=O)[O-]	ZINC000650193232	452590805	/nfs/dbraw/zinc/59/08/05/452590805.db2.gz	HYKTWZHKNRCMPG-UHFFFAOYSA-N	-1	2	337.357	1.244	40	0		EDABLM