smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCc1cc(=O)[n-]c(C(=Cc2ccc(C(=O)[O-])s2)CC)n1	ZINC000630951006	1032402499	/nfs/dbraw/zinc/40/24/99/1032402499.db2.gz	SSUJBFYVQCUWHA-CSKARUKUSA-N	-2	3	318.398	3.845	40	0		DHABHL
CCOc1ccc(Cl)cc1C([O-])=CC(=O)c1ccccc1[O-]	ZINC000113704280	563584394	/nfs/dbraw/zinc/58/43/94/563584394.db2.gz	DYNJHLOFAONNKX-UHFFFAOYSA-N	-2	3	318.756	3.900	40	0		DHABHL
O=C(C=C([O-])c1cccc(Br)c1)c1ccccc1[O-]	ZINC000101097831	563556186	/nfs/dbraw/zinc/55/61/86/563556186.db2.gz	YFQJPKDFWNKLHV-UHFFFAOYSA-N	-2	3	319.154	3.610	40	0		DHABHL
CCC(=C([O-])c1cccs1)C([O-])(C(F)(F)F)C(F)(F)F	ZINC000001623621	563288246	/nfs/dbraw/zinc/28/82/46/563288246.db2.gz	NYGZGAZDWNXLMT-ZCFIWIBFSA-N	-2	3	320.254	3.813	40	0	in-vitro	DHABHL
O=S(=O)([O-])c1ccc([O-])c2cc(Nc3ccccc3)ccc21	ZINC000001577004	563891848	/nfs/dbraw/zinc/89/18/48/563891848.db2.gz	AXBQRFCKHZGXSI-UHFFFAOYSA-N	-2	3	315.350	3.536	40	0		DHABHL
O=C([O-])c1ccccc1SCc1ccc([O-])c2ncccc12	ZINC000005945896	181299421	/nfs/dbraw/zinc/29/94/21/181299421.db2.gz	MGIVRDPUOZPMQJ-UHFFFAOYSA-N	-2	3	311.362	3.931	40	0		DHABHL
COc1ccc(Cl)cc1C([O-])=CC(=O)c1ccccc1[O-]	ZINC000113704278	563584306	/nfs/dbraw/zinc/58/43/06/563584306.db2.gz	DTGCVOORYUIJKW-UHFFFAOYSA-N	-2	3	304.729	3.510	40	0		DHABHL
COc1cccc(-c2c(C(=O)[O-])cc([O-])c3c(OC)cccc32)c1	ZINC000001672458	180886635	/nfs/dbraw/zinc/88/66/35/180886635.db2.gz	CXGIXTAABARVIA-UHFFFAOYSA-N	-2	3	324.332	3.928	40	0		DHABHL
CCCCCS(=O)(=O)[N-]c1cc(-c2ccccc2)ccc1[O-]	ZINC000016638635	182054777	/nfs/dbraw/zinc/05/47/77/182054777.db2.gz	AMCKZVAYPNGWKK-UHFFFAOYSA-N	-2	3	319.426	3.991	40	0		DHABHL
O=C([O-])c1sc2c(c1Cl)c([O-])ccc2OC(F)(F)F	ZINC000228955744	563914623	/nfs/dbraw/zinc/91/46/23/563914623.db2.gz	IOCFCWDTSSRFDG-UHFFFAOYSA-N	-2	3	312.652	3.857	40	0		DHABHL
CCC(=C([O-])c1cccs1)C([O-])(C(F)(F)F)C(F)(F)F	ZINC000005980702	181303720	/nfs/dbraw/zinc/30/37/20/181303720.db2.gz	NYGZGAZDWNXLMT-LURJTMIESA-N	-2	3	320.254	3.813	40	0	in-vitro	DHABHL
O=S(=O)([N-]c1ccccc1[S-])c1ccc2ccccc2c1	ZINC000031637756	563440426	/nfs/dbraw/zinc/44/04/26/563440426.db2.gz	NUNGTLNHWIZGTO-UHFFFAOYSA-N	-2	3	315.419	3.929	40	0		DHABHL
CCCc1nc(SC(=Cc2ccccc2Cl)C(=O)[O-])n[n-]1	ZINC000007342230	563597664	/nfs/dbraw/zinc/59/76/64/563597664.db2.gz	ULOVPTUHKRLWHH-FLIBITNWSA-N	-2	3	323.805	3.628	40	0		DHABHL
CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1[O-]	ZINC000076275216	563459252	/nfs/dbraw/zinc/45/92/52/563459252.db2.gz	QYIGFZXNUJTNKV-UHFFFAOYSA-N	-2	3	321.760	3.755	40	0		DHABHL
[O-]c1cc2cc(Br)c([O-])cc2cc1Br	ZINC000118736432	563592941	/nfs/dbraw/zinc/59/29/41/563592941.db2.gz	FNFVYIDRZOOMQC-UHFFFAOYSA-N	-2	3	317.964	3.776	40	0		DHABHL
CCCc1nc(SC(=Cc2ccc(Cl)cc2)C(=O)[O-])n[n-]1	ZINC000007342228	563597304	/nfs/dbraw/zinc/59/73/04/563597304.db2.gz	RUGWFHCPQDUCCX-FLIBITNWSA-N	-2	3	323.805	3.628	40	0		DHABHL
CCCCS(=O)(=O)[N-]c1cc(-c2ccccc2)ccc1[O-]	ZINC000005259974	181222987	/nfs/dbraw/zinc/22/29/87/181222987.db2.gz	YHPULENTLIIYDI-UHFFFAOYSA-N	-2	3	305.399	3.601	40	0		DHABHL
O=C(c1ccc([O-])cc1)c1ccc(C(=O)c2ccc([O-])cc2)cc1	ZINC000000332365	563241362	/nfs/dbraw/zinc/24/13/62/563241362.db2.gz	ADUODNZKKNUWBZ-UHFFFAOYSA-N	-2	3	318.328	3.560	40	0		DHABHL