smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)Nc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC	ZINC000026937308	563037591	/nfs/dbraw/zinc/03/75/91/563037591.db2.gz	SKBHCRWZLVBHHM-UHFFFAOYSA-N	1	0	466.519	4.690	10	10		JJCERO
COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O	ZINC000012055730	555898527	/nfs/dbraw/zinc/89/85/27/555898527.db2.gz	OAHFEPAOKAFZLZ-HSZRJFAPSA-N	1	0	474.642	4.575	10	10		JJCERO
OCCOCCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	ZINC000031938648	556411750	/nfs/dbraw/zinc/41/17/50/556411750.db2.gz	KZLMZAAAQRUNKZ-SDPNRITHSA-N	1	0	478.580	4.618	10	10	in-vitro	JJCERO
COc1ccc(C[NH+]2CCC(N(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(O)c1	ZINC000034683507	569644522	/nfs/dbraw/zinc/64/45/22/569644522.db2.gz	FHAGSFPURRJCBZ-UHFFFAOYSA-N	1	0	452.501	4.990	10	10		JJCERO
O=c1ccc(-c2ccc(OC(F)(F)F)cc2)c2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccccc2O)C1	ZINC000004258725	194386262	/nfs/dbraw/zinc/38/62/62/194386262.db2.gz	FJBUCGSUDNIINZ-QFBILLFUSA-N	1	0	456.464	4.739	10	10	biogenic	JJCERO
COCCN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1ccccc1OC)C(=O)C1CCCC1	ZINC000034760606	523735859	/nfs/dbraw/zinc/73/58/59/523735859.db2.gz	KCNMFQIFMLOVDK-LEAFIULHSA-N	1	0	493.692	4.642	10	10		JJCERO
COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O	ZINC000012055732	555898504	/nfs/dbraw/zinc/89/85/04/555898504.db2.gz	OAHFEPAOKAFZLZ-QHCPKHFHSA-N	1	0	474.642	4.575	10	10		JJCERO
CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1	ZINC000026847463	563037137	/nfs/dbraw/zinc/03/71/37/563037137.db2.gz	PTSLCIZOHHWQJU-UHFFFAOYSA-N	1	0	464.547	4.860	10	10		JJCERO
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H]([N@H+](C)Cc1ccccc1O)CC2	ZINC000000689682	553758835	/nfs/dbraw/zinc/75/88/35/553758835.db2.gz	SOFSXTKPGSIDCI-OAQYLSRUSA-N	1	0	477.557	4.573	10	10		JJCERO