smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000004213831	561694210	/nfs/dbraw/zinc/69/42/10/561694210.db2.gz	PSCNNGGPKIBAHB-WFVOKNHCSA-N	-1	0	651.819	3.041	10	30	in-man	KGEERM
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1	ZINC000020159638	553600223	/nfs/dbraw/zinc/60/02/23/553600223.db2.gz	AGMBLDROBTUITG-AXVUACOQSA-N	-1	0	503.577	3.236	10	30		KGEERM
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1	ZINC000020159641	553600287	/nfs/dbraw/zinc/60/02/87/553600287.db2.gz	AGMBLDROBTUITG-BLXYJZHJSA-N	-1	0	503.577	3.236	10	30		KGEERM
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)c1	ZINC000020159643	553600253	/nfs/dbraw/zinc/60/02/53/553600253.db2.gz	AGMBLDROBTUITG-NXFJEDKMSA-N	-1	0	503.577	3.236	10	30		KGEERM
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)c1	ZINC000020159646	553600335	/nfs/dbraw/zinc/60/03/35/553600335.db2.gz	AGMBLDROBTUITG-RQKPPVNGSA-N	-1	0	503.577	3.236	10	30		KGEERM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(OCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)c1	ZINC000044460015	554302205	/nfs/dbraw/zinc/30/22/05/554302205.db2.gz	BNAATDPLSIEKSG-UVHMKAGCSA-N	-1	0	532.483	3.195	10	30		KGEERM
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)c2C#N)cc(OC)c1OC	ZINC000103614029	555455854	/nfs/dbraw/zinc/45/58/54/555455854.db2.gz	MCAUQEMIKZXOMA-UHFFFAOYSA-N	-1	0	535.538	3.235	10	30		KGEERM
O=C([N-]CCOCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106513202	571412828	/nfs/dbraw/zinc/41/28/28/571412828.db2.gz	RSSYTIJSFBLSQT-UHFFFAOYSA-N	-1	0	501.186	3.486	10	30		KGEERM
O=C([O-])c1cc(S(=O)(=O)OCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)ccc1Cl	ZINC000226856348	572143996	/nfs/dbraw/zinc/14/39/96/572143996.db2.gz	OTPWBOIAXFEYJV-UHFFFAOYSA-N	-1	0	504.860	3.101	10	30		KGEERM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)OCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)c1	ZINC000226860846	572144068	/nfs/dbraw/zinc/14/40/68/572144068.db2.gz	JWZCXFCPPQDEMD-UHFFFAOYSA-N	-1	0	504.860	3.101	10	30		KGEERM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C(=CNN1CCN(C)CC1)C4=O)C2=O	ZINC000255973245	572304356	/nfs/dbraw/zinc/30/43/56/572304356.db2.gz	FZYOVNIOYYPUPY-DDUXNVIOSA-N	-1	0	822.953	3.426	10	30		KGEERM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=CNN1CCN(C)CC1)C4=O)C2=O	ZINC000255973246	572304368	/nfs/dbraw/zinc/30/43/68/572304368.db2.gz	FZYOVNIOYYPUPY-QTYWYSFVSA-N	-1	0	822.953	3.426	10	30		KGEERM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=CNN1CCN(C)CC1)C4=O)C2=O	ZINC000255973247	572304322	/nfs/dbraw/zinc/30/43/22/572304322.db2.gz	FZYOVNIOYYPUPY-ZFSUFZPISA-N	-1	0	822.953	3.426	10	30		KGEERM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C(=CNN1CCN(C)CC1)C4=O)C2=O	ZINC000255973248	572304452	/nfs/dbraw/zinc/30/44/52/572304452.db2.gz	FZYOVNIOYYPUPY-ZPSSUGSDSA-N	-1	0	822.953	3.426	10	30		KGEERM
COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000653691199	562906774	/nfs/dbraw/zinc/90/67/74/562906774.db2.gz	BBRINJUWZRLWKK-UHFFFAOYSA-N	-1	0	627.695	3.313	10	30		KGEERM