smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1c(O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	ZINC000034356282	565109425	/nfs/dbraw/zinc/10/94/25/565109425.db2.gz	RNVUDWOQYYWXBJ-KRLKJCFRSA-N	-3	3	418.354	0.395	10	0	biogenic,in-vitro	HCAEHL
O=c1c(O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	ZINC000034356282	565109421	/nfs/dbraw/zinc/10/94/21/565109421.db2.gz	RNVUDWOQYYWXBJ-KRLKJCFRSA-N	-2	3	418.354	0.395	10	0	biogenic,in-vitro	HCAEHL
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	ZINC000038175153	574048833	/nfs/dbraw/zinc/04/88/33/574048833.db2.gz	POQICXMTUPVZMX-WNJKXWAASA-N	-3	3	418.354	0.395	10	0	endogenous,in-man	HCAEHL
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	ZINC000038175153	574048832	/nfs/dbraw/zinc/04/88/32/574048832.db2.gz	POQICXMTUPVZMX-WNJKXWAASA-N	-2	3	418.354	0.395	10	0	endogenous,in-man	HCAEHL
CN1CCc2c([n-]c(=N[N+](=O)[O-])nc2-c2nc(=N[N+](=O)[O-])[n-]c3c2CN(C)CC3)C1	ZINC000048553354	569358954	/nfs/dbraw/zinc/35/89/54/569358954.db2.gz	JGKYIUSJYIWUSU-UHFFFAOYSA-N	-2	3	416.402	0.117	10	0		HCAEHL
O=C([O-])[C@@H]1O[C@@H](Oc2cc([O-])cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000065748611	291184547	/nfs/dbraw/zinc/18/45/47/291184547.db2.gz	QWSAYEBSTMCFKY-VZNLOQTISA-N	-2	3	404.371	0.539	10	0	biogenic,in-vitro	HCAEHL
O=C([O-])[C@@H]1O[C@@H](Oc2cc([O-])cc(/C=C/c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000065748615	291184549	/nfs/dbraw/zinc/18/45/49/291184549.db2.gz	QWSAYEBSTMCFKY-AXDMLDLVSA-N	-2	3	404.371	0.539	10	0	biogenic,in-vitro	HCAEHL
CC(=O)Nc1c([O-])nc(SCC(=O)Nc2ccc(Br)cc2)[n-]c1=O	ZINC000103549678	559156268	/nfs/dbraw/zinc/15/62/68/559156268.db2.gz	UDUUYIGIIYZTEL-UHFFFAOYSA-N	-2	3	413.253	0.638	10	0		HCAEHL
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	ZINC000255995024	571856581	/nfs/dbraw/zinc/85/65/81/571856581.db2.gz	POQICXMTUPVZMX-JJUQKUTHSA-N	-3	3	418.354	0.395	10	0	endogenous,in-man	HCAEHL
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	ZINC000255995024	571856578	/nfs/dbraw/zinc/85/65/78/571856578.db2.gz	POQICXMTUPVZMX-JJUQKUTHSA-N	-2	3	418.354	0.395	10	0	endogenous,in-man	HCAEHL