smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)CCc1ccc(O[C@@H]2O[C@@H](COC(=O)c3cc(O)c([O-])c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503359	571711196	/nfs/dbraw/zinc/71/11/96/571711196.db2.gz	BJYRNIFAMMOVGW-VFJHFFKOSA-N	-1	3	478.450	0.368	1	10	endogenous,in-man	JCCFHM
CC(=O)CCc1ccc(O[C@H]2O[C@@H](COC(=O)c3cc(O)c([O-])c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503362	571711114	/nfs/dbraw/zinc/71/11/14/571711114.db2.gz	BJYRNIFAMMOVGW-JUZDVGHISA-N	-1	3	478.450	0.368	1	10	endogenous,in-man	JCCFHM
CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c([O-])c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503365	571711185	/nfs/dbraw/zinc/71/11/85/571711185.db2.gz	BJYRNIFAMMOVGW-JJYSZZJESA-N	-1	3	478.450	0.368	1	10	endogenous,in-man	JCCFHM
CC(=O)CCc1ccc(O[C@H]2O[C@H](COC(=O)c3cc(O)c([O-])c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503368	571711122	/nfs/dbraw/zinc/71/11/22/571711122.db2.gz	BJYRNIFAMMOVGW-WKALQJFBSA-N	-1	3	478.450	0.368	1	10	endogenous,in-man	JCCFHM
Cc1cc(C)c(O)c([C@@H](CC(=O)[O-])NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1	ZINC000028714306	563077593	/nfs/dbraw/zinc/07/75/93/563077593.db2.gz	FMEVGRFJSOMYRX-LJQANCHMSA-N	-1	3	499.524	0.509	1	10		JCCFHM
Cc1cc(C)c(O)c([C@H](CC(=O)[O-])NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1	ZINC000028714308	563077631	/nfs/dbraw/zinc/07/76/31/563077631.db2.gz	FMEVGRFJSOMYRX-IBGZPJMESA-N	-1	3	499.524	0.509	1	10		JCCFHM
O=C([O-])C[NH2+]CCNc1ccc(NCC[NH2+]CC(=O)[O-])c2c1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000031414878	563107961	/nfs/dbraw/zinc/10/79/61/563107961.db2.gz	DDEBCPLFRUBTMM-UHFFFAOYSA-N	-1	3	472.454	0.045	1	10		JCCFHM
O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1	ZINC000033830187	565108526	/nfs/dbraw/zinc/10/85/26/565108526.db2.gz	FISMJUPMCGKNNX-PCGJYRBUSA-N	-1	3	462.407	0.024	1	10	biogenic,in-vitro	JCCFHM
CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@@H]1O	ZINC000036454893	563130224	/nfs/dbraw/zinc/13/02/24/563130224.db2.gz	WTLFLLSVDCLRFY-KTLGGQSLSA-N	-1	3	458.419	0.959	1	10		JCCFHM
CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000040867178	563151300	/nfs/dbraw/zinc/15/13/00/563151300.db2.gz	LIWXTCBUPGMGOH-KTLGGQSLSA-N	-1	3	458.419	0.959	1	10		JCCFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000059586017	560082984	/nfs/dbraw/zinc/08/29/84/560082984.db2.gz	LOVIMIOOZLHHBR-KXIXLAHUSA-N	-1	3	458.419	0.608	1	10	biogenic,in-vitro	JCCFHM
Cc1cc([O-])c2c(c1)C(=O)c1c3ccncc3c3c(c1C2=O)O[C@]1(CC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085568761	291443596	/nfs/dbraw/zinc/44/35/96/291443596.db2.gz	HWJRXXMPMKZPSS-YUQSIWPNSA-N	-1	3	493.468	0.519	1	10	biogenic,in-vitro	JCCFHM
Cc1cc([O-])c2c(c1)C(=O)c1c3ccncc3cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O	ZINC000085568766	560070079	/nfs/dbraw/zinc/07/00/79/560070079.db2.gz	MNGVXGKNLLQXSB-ZRKQWZGSSA-N	-1	3	467.430	0.203	1	10	biogenic,in-vitro	JCCFHM
Cc1cc([O-])c2c(c1)C(=O)c1c3ccccc3cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O	ZINC000085568770	560070158	/nfs/dbraw/zinc/07/01/58/560070158.db2.gz	YZRMDEQIEGRUJX-LOFIIWSRSA-N	-1	3	466.442	0.808	1	10	biogenic,in-vitro	JCCFHM
CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000085569000	291435801	/nfs/dbraw/zinc/43/58/01/291435801.db2.gz	YCTNDVBJTJRKKL-ZRKQWZGSSA-N	-1	3	474.462	0.226	1	10	biogenic,in-vitro	JCCFHM
O=C1c2ccccc2C(=O)c2c([O-])c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cc3ccccc3)cc21	ZINC000085593173	291445553	/nfs/dbraw/zinc/44/55/53/291445553.db2.gz	ISLHKWQDETWJLF-HVXDENDQSA-N	-1	3	492.480	0.937	1	10	biogenic,in-vitro	JCCFHM
O=C1c2ccccc2C(=O)c2c([O-])c(O[C@H]3O[C@@H](C4(O)CCCC4)[C@H](O)[C@@H](O)[C@@H]3O)ccc21	ZINC000085593200	560065377	/nfs/dbraw/zinc/06/53/77/560065377.db2.gz	HAKXGCPNVKSKLX-ZQGJOIPISA-N	-1	3	456.447	0.659	1	10	biogenic,in-vitro	JCCFHM
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593482	560065426	/nfs/dbraw/zinc/06/54/26/560065426.db2.gz	ZQISOTASCBSHGR-UIQWARNBSA-N	-1	3	488.445	0.100	1	10	biogenic,in-vitro	JCCFHM
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([O-])cc(C)cc2C3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095561376	560062112	/nfs/dbraw/zinc/06/21/12/560062112.db2.gz	YXXRVZXJNUVIJO-UGPBBDQXSA-N	-1	3	458.419	0.226	1	10	biogenic,in-vitro	JCCFHM
CCOC(=O)[C@H]1O[C@H](Oc2cc([O-])c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@H](O)[C@H]1O	ZINC000095911380	565179291	/nfs/dbraw/zinc/17/92/91/565179291.db2.gz	YQDSASXRSMGNOM-HBGRMEIASA-N	-1	3	492.433	0.259	1	10	biogenic,in-vitro	JCCFHM