smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000004228269	194385379	/nfs/dbraw/zinc/38/53/79/194385379.db2.gz	MEANFMOQMXYMCT-STQMWFEESA-O	-1	1	456.439	-0.614	40	0	in-vitro,metabolite	JBABMM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000004228270	194385359	/nfs/dbraw/zinc/38/53/59/194385359.db2.gz	MEANFMOQMXYMCT-OLZOCXBDSA-O	-1	1	456.439	-0.614	40	0	endogenous,in-man	JBABMM
COc1nc2c(c([O-])cn2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	ZINC000005766346	554494155	/nfs/dbraw/zinc/49/41/55/554494155.db2.gz	ZDHKMXYHOOWJLT-DRRHNWJESA-N	-1	1	453.404	-0.227	40	0		JBABMM
COc1nc2c(c([O-])cn2[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	ZINC000005766347	554494131	/nfs/dbraw/zinc/49/41/31/554494131.db2.gz	ZDHKMXYHOOWJLT-AZAGILFBSA-N	-1	1	453.404	-0.227	40	0		JBABMM
COc1nc2c(c([O-])cn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	ZINC000005766349	524989708	/nfs/dbraw/zinc/98/97/08/524989708.db2.gz	ZDHKMXYHOOWJLT-SCFUHWHPSA-N	-1	1	453.404	-0.227	40	0		JBABMM
COc1nc2c(c([O-])cn2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	ZINC000005766351	524990373	/nfs/dbraw/zinc/99/03/73/524990373.db2.gz	ZDHKMXYHOOWJLT-KDQZPGIASA-N	-1	1	453.404	-0.227	40	0		JBABMM
Nc1cc(=O)[n-]c(SCC(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)n1	ZINC000013451746	555400904	/nfs/dbraw/zinc/40/09/04/555400904.db2.gz	FBQRHGQBRNYELM-UHFFFAOYSA-N	-1	1	452.522	-0.603	40	0		JBABMM
CC(=O)OC[C@H]1O[C@@H](c2nn[n-]n2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000024718583	556147157	/nfs/dbraw/zinc/14/71/57/556147157.db2.gz	ITUHKQKNNASPDS-DUQPFJRNSA-N	-1	1	487.425	-0.269	40	0		JBABMM
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c([O-])n(C)c(=O)n(C)c4=O)[N@H+](C[C@@H]2O)[C@H]3C1)OCO5	ZINC000033748833	569633408	/nfs/dbraw/zinc/63/34/08/569633408.db2.gz	WUGZVVSUKLMSKB-FRGLDDCUSA-N	-1	1	455.467	-0.121	40	0		JBABMM
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c([O-])n(C)c(=O)n(C)c4=O)[N@H+](C[C@@H]2O)[C@H]3C1)OCO5	ZINC000035361874	569682274	/nfs/dbraw/zinc/68/22/74/569682274.db2.gz	WUGZVVSUKLMSKB-VHBHIYPTSA-N	-1	1	455.467	-0.121	40	0		JBABMM
COCCOCCOCCOCCOCCOCCOCCOCCOCC[P@](=O)([O-])O	ZINC000144847876	569867758	/nfs/dbraw/zinc/86/77/58/569867758.db2.gz	UEQSLJQFVIWCCW-UHFFFAOYSA-N	-1	1	492.499	-0.057	40	0		JBABMM