smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc([O-])c(O)c1)NC[C@@H]1CCCO1	ZINC000004101526	526468743	/nfs/dbraw/zinc/46/87/43/526468743.db2.gz	MDDKUIQBOMFNMN-KRWDZBQOSA-N	-1	1	497.573	2.858	3	10		JFCFMM
Cc1[n-]n(C(=O)c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000049757505	563203349	/nfs/dbraw/zinc/20/33/49/563203349.db2.gz	VPHQWEXBHGIBGV-PZPYUUCDSA-N	-1	1	463.479	2.788	1	10		JFCFMM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@H]3O)CC2	ZINC000013441406	562963367	/nfs/dbraw/zinc/96/33/67/562963367.db2.gz	PQRDWKDEWVPKGS-RUZDIDTESA-N	-1	1	490.420	2.528	1	10		JFCFMM
O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc([O-])c(O)c1)NC[C@H]1CCCO1	ZINC000004101528	194377579	/nfs/dbraw/zinc/37/75/79/194377579.db2.gz	MDDKUIQBOMFNMN-QGZVFWFLSA-N	-1	1	497.573	2.858	3	10		JFCFMM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@@H]3O)CC2	ZINC000013441404	562963359	/nfs/dbraw/zinc/96/33/59/562963359.db2.gz	PQRDWKDEWVPKGS-VWLOTQADSA-N	-1	1	490.420	2.528	1	10		JFCFMM
C[C@H]1CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)CCN1	ZINC000035064988	563118697	/nfs/dbraw/zinc/11/86/97/563118697.db2.gz	PZDWRIGTSOVUAF-NSHDSACASA-N	-1	1	451.961	2.579	1	10		JFCFMM
CC(=O)Cc1cc2c(c(O)c1C(=O)[O-])-c1cc3c(c(O)c1CC2)C(=O)c1c(O)cc(O)cc1C3=O	ZINC000014724660	560225165	/nfs/dbraw/zinc/22/51/65/560225165.db2.gz	ODDJKDDLIBUZMH-UHFFFAOYSA-N	-1	1	474.421	2.880	1	10	in-vitro	JFCFMM
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)CCN1	ZINC000035064986	563118695	/nfs/dbraw/zinc/11/86/95/563118695.db2.gz	PZDWRIGTSOVUAF-LLVKDONJSA-N	-1	1	451.961	2.579	1	10		JFCFMM