smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1O[C@@H](c2cccc3ccccc32)Cc2c1c([O-])cc1c2C(=O)c2c([O-])cccc2C1=O	ZINC000028825676	563066330	/nfs/dbraw/zinc/06/63/30/563066330.db2.gz	YQLQTCGKVVUNGD-OAQYLSRUSA-N	-2	3	436.419	4.481	1	10		IICFHL
O=c1c2cc(O)c([O-])cc2oc2cc([O-])cc(OCc3cccc(Br)c3)c12	ZINC000072176114	563165576	/nfs/dbraw/zinc/16/55/76/563165576.db2.gz	BGIMDYQSIUXGAT-UHFFFAOYSA-N	-2	3	429.222	4.405	1	10		IICFHL
O=c1c2cc(O)c([O-])cc2oc2cc([O-])cc(OCc3ccc(Br)cc3)c12	ZINC000072176833	563165804	/nfs/dbraw/zinc/16/58/04/563165804.db2.gz	JFTVUTWMKJLSFJ-UHFFFAOYSA-N	-2	3	429.222	4.405	1	10		IICFHL
COc1c(Cl)c(C)cc2cc([O-])c3c(c21)C(=O)c1cc2c(c([O-])c1C3=O)[C@H](C)OC2=O	ZINC000028973515	563071327	/nfs/dbraw/zinc/07/13/27/563071327.db2.gz	RSSUHOCYQSARQQ-QMMMGPOBSA-N	-2	3	438.819	4.228	1	10	in-vivo	IICFHL
O=S(=O)([N-]c1nc(-c2cc(O)c([O-])c(O)c2)cs1)c1ccc(Cl)cc1Cl	ZINC000001661921	562924304	/nfs/dbraw/zinc/92/43/04/562924304.db2.gz	BGTOVQYRMXIYEM-UHFFFAOYSA-N	-2	3	433.294	4.035	1	10		IICFHL
O=C1O[C@H](c2cccc3ccccc32)Cc2c1c([O-])cc1c2C(=O)c2c([O-])cccc2C1=O	ZINC000028825675	563066365	/nfs/dbraw/zinc/06/63/65/563066365.db2.gz	YQLQTCGKVVUNGD-NRFANRHFSA-N	-2	3	436.419	4.481	1	10		IICFHL
COc1c(Cl)c(C)cc2cc([O-])c3c(c21)C(=O)c1cc2c(c([O-])c1C3=O)[C@@H](C)OC2=O	ZINC000028973510	563071319	/nfs/dbraw/zinc/07/13/19/563071319.db2.gz	RSSUHOCYQSARQQ-MRVPVSSYSA-N	-2	3	438.819	4.228	1	10	in-vivo	IICFHL
CCCCCc1cc2cc3c(c([O-])c2c(=O)[nH]1)C1(CCC3)C(=O)c2c(c(O)ccc2[O-])C1=O	ZINC000017259257	563021912	/nfs/dbraw/zinc/02/19/12/563021912.db2.gz	UCTIZVSIQQUEHW-UHFFFAOYSA-N	-2	3	447.487	4.031	1	10		IICFHL
O=c1c2cc(O)c([O-])cc2oc2cc([O-])cc(OCc3ccccc3Br)c12	ZINC000072176271	563165633	/nfs/dbraw/zinc/16/56/33/563165633.db2.gz	RYZSOWOKHBSYBF-UHFFFAOYSA-N	-2	3	429.222	4.405	1	10		IICFHL
O=C([O-])c1ccccc1C(=O)c1ccc2ccc(/C=C/c3ccc(O)c([O-])c3)nc2c1[O-]	ZINC000028468031	563055358	/nfs/dbraw/zinc/05/53/58/563055358.db2.gz	VWRZYKPEJGVWKP-WEVVVXLNSA-N	-3	3	427.412	4.451	1	10		IICFHL
O=C([O-])c1ccc(C(=O)c2ccc3ccc(/C=C/c4ccc(O)c([O-])c4)nc3c2[O-])cc1	ZINC000028455678	563054726	/nfs/dbraw/zinc/05/47/26/563054726.db2.gz	ARINVWUCCKZCAL-XLUWADSXSA-N	-3	3	427.412	4.451	1	10		IICFHL
O=C([O-])c1cccc(C(=O)c2ccc3ccc(/C=C/c4ccc(O)c([O-])c4)nc3c2[O-])c1	ZINC000028463907	563055186	/nfs/dbraw/zinc/05/51/86/563055186.db2.gz	QNGSYSFXRJMKLB-XBXARRHUSA-N	-3	3	427.412	4.451	1	10		IICFHL
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c([O-])c(C=O)c1OS(=O)(=O)[O-]	ZINC000040393224	563100137	/nfs/dbraw/zinc/10/01/37/563100137.db2.gz	IYLWUGSBDUOIDL-SGXKBVARSA-N	-2	3	438.542	4.433	1	10		IICFHL