smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)[NH2+][C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C1=O	ZINC000008743097	553133532	/nfs/dbraw/zinc/13/35/32/553133532.db2.gz	WJRKAMGUGUWGSG-BYXWFHEMSA-N	1	2	500.895	1.349	40	5		KDBBLO
COCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)[NH2+][C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C1=O	ZINC000018203841	553610225	/nfs/dbraw/zinc/61/02/25/553610225.db2.gz	WJRKAMGUGUWGSG-CPXLJBANSA-N	1	2	500.895	1.349	40	5		KDBBLO
CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675021	553687131	/nfs/dbraw/zinc/68/71/31/553687131.db2.gz	UHCAQDWQBMGJFN-FGZHOGPDSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675024	553687108	/nfs/dbraw/zinc/68/71/08/553687108.db2.gz	UHCAQDWQBMGJFN-FCHUYYIVSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675027	553687042	/nfs/dbraw/zinc/68/70/42/553687042.db2.gz	UHCAQDWQBMGJFN-YADHBBJMSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020675030	553687068	/nfs/dbraw/zinc/68/70/68/553687068.db2.gz	UHCAQDWQBMGJFN-VXKWHMMOSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801178	553698313	/nfs/dbraw/zinc/69/83/13/553698313.db2.gz	SABDGXRTNZNQIU-FGZHOGPDSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801182	553698240	/nfs/dbraw/zinc/69/82/40/553698240.db2.gz	SABDGXRTNZNQIU-FCHUYYIVSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801186	553698318	/nfs/dbraw/zinc/69/83/18/553698318.db2.gz	SABDGXRTNZNQIU-YADHBBJMSA-N	1	2	509.519	1.848	40	5		KDBBLO
CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020801191	553698329	/nfs/dbraw/zinc/69/83/29/553698329.db2.gz	SABDGXRTNZNQIU-VXKWHMMOSA-N	1	2	509.519	1.848	40	5		KDBBLO
COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000103511747	555422338	/nfs/dbraw/zinc/42/23/38/555422338.db2.gz	WJRKAMGUGUWGSG-YXFNAXCISA-N	1	2	500.895	1.349	40	5		KDBBLO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)[NH2+][C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000103511750	555422275	/nfs/dbraw/zinc/42/22/75/555422275.db2.gz	WJRKAMGUGUWGSG-ABHRDEGNSA-N	1	2	500.895	1.349	40	5		KDBBLO
COC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2	ZINC000408605661	572274550	/nfs/dbraw/zinc/27/45/50/572274550.db2.gz	JTNRNYOQBQSFJR-UHFFFAOYSA-N	1	2	512.566	1.844	40	5		KDBBLO
COC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)sc2c1CC[N@H+](C)C2	ZINC000408605661	572274549	/nfs/dbraw/zinc/27/45/49/572274549.db2.gz	JTNRNYOQBQSFJR-UHFFFAOYSA-N	1	2	512.566	1.844	40	5		KDBBLO