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(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)NC[C@H]1CC[C@H](C(=O)[O-])CC1	ZINC000101559847	569801440	/nfs/dbraw/zinc/80/14/40/569801440.db2.gz	NKHPKUWUFDZUQS-WOVMCDHWSA-N	-2	1	451.475	3.552	40	0		JHABML
O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)NC[C@H]1CC[C@H](C(=O)[O-])CC1	ZINC000101559847	569801441	/nfs/dbraw/zinc/80/14/41/569801441.db2.gz	NKHPKUWUFDZUQS-WOVMCDHWSA-N	-2	1	451.475	3.552	40	0		JHABML
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n1	ZINC000408630961	569982536	/nfs/dbraw/zinc/98/25/36/569982536.db2.gz	FBOUGWBSDDNUPY-PXNMLYILSA-N	-2	1	461.883	3.815	40	0		JHABML
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1OCC	ZINC000408693880	570016567	/nfs/dbraw/zinc/01/65/67/570016567.db2.gz	ALFQRQXQRRGGDX-UHFFFAOYSA-N	-2	1	483.593	3.542	40	0		JHABML
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)[O-])CCCC4)c2C)C(=O)[N-]C1=S	ZINC000108274218	569859388	/nfs/dbraw/zinc/85/93/88/569859388.db2.gz	VTQXPNKXIBKHSG-WJDWOHSUSA-N	-2	1	469.588	3.545	40	0		JHABML
CCc1nnc(S/C(=C\c2cc(Cl)cc(I)c2[O-])C(=O)[O-])o1	ZINC000408630705	569982477	/nfs/dbraw/zinc/98/24/77/569982477.db2.gz	BZSGSHKCCQZQRI-WTKPLQERSA-N	-2	1	452.657	3.813	40	0		JHABML
Cc1nnc(S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)[O-])o1	ZINC000408631177	569982846	/nfs/dbraw/zinc/98/28/46/569982846.db2.gz	FSLCNBBADQPOMG-OQFOIZHKSA-N	-2	1	483.081	3.669	40	0		JHABML
CCc1nc(SC(=Cc2cc(Cl)cc(I)c2[O-])C(=O)[O-])n[nH]1	ZINC000408631337	569982829	/nfs/dbraw/zinc/98/28/29/569982829.db2.gz	HSKHOSJDYVIQSY-WTKPLQERSA-N	-2	1	451.673	3.549	40	0		JHABML
CC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc2C)cc1	ZINC000000888022	553826372	/nfs/dbraw/zinc/82/63/72/553826372.db2.gz	LFBUSURMUQHELA-UHFFFAOYSA-N	-2	1	452.488	3.949	40	0		JHABML
COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2)cc1OC	ZINC000217505069	569880155	/nfs/dbraw/zinc/88/01/55/569880155.db2.gz	FXTPOPJTGBVIBP-UHFFFAOYSA-N	-2	1	456.520	3.857	40	0		JHABML
O=C([O-])c1ccc(COc2c(Br)cc(/C=C3/NC(=O)[N-]C3=O)cc2Br)cc1	ZINC000111506810	569860962	/nfs/dbraw/zinc/86/09/62/569860962.db2.gz	WHJVDPOEKIYJJO-VGOFMYFVSA-N	-2	1	496.111	3.669	40	0		JHABML
CCc1nc(SC(=Cc2cc(Br)cc(I)c2[O-])C(=O)[O-])n[nH]1	ZINC000408632194	569983583	/nfs/dbraw/zinc/98/35/83/569983583.db2.gz	OQDWNKRJSQTUHU-WTKPLQERSA-N	-2	1	496.124	3.658	40	0		JHABML
O=C([O-])[C@@H](CCCC[N-]C(=O)C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000034781586	569659134	/nfs/dbraw/zinc/65/91/34/569659134.db2.gz	ZVLMWTPNDXNXSZ-LJQANCHMSA-N	-2	1	464.440	3.827	40	0		JHABML
CCCc1nc(SC(=Cc2cc(Cl)cc(I)c2[O-])C(=O)[O-])n[nH]1	ZINC000408630914	569982583	/nfs/dbraw/zinc/98/25/83/569982583.db2.gz	DRODKQLSQJTKJW-YHYXMXQVSA-N	-2	1	465.700	3.939	40	0		JHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)n1	ZINC000013948207	555658752	/nfs/dbraw/zinc/65/87/52/555658752.db2.gz	GZUXHECFVZQUDK-UHFFFAOYSA-N	-2	1	454.533	3.540	40	0		JHABML
CCc1nnc(S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)[O-])o1	ZINC000408631191	569982873	/nfs/dbraw/zinc/98/28/73/569982873.db2.gz	FUZHKABUJZSNOJ-WTKPLQERSA-N	-2	1	497.108	3.923	40	0		JHABML