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)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000070681168	553605236	/nfs/dbraw/zinc/60/52/36/553605236.db2.gz	OVFPMQHQVREOIF-DSWXHOFNSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000070681168	553605234	/nfs/dbraw/zinc/60/52/34/553605234.db2.gz	OVFPMQHQVREOIF-DSWXHOFNSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000070681170	553605259	/nfs/dbraw/zinc/60/52/59/553605259.db2.gz	OVFPMQHQVREOIF-CFWJHGPZSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000070681170	553605255	/nfs/dbraw/zinc/60/52/55/553605255.db2.gz	OVFPMQHQVREOIF-CFWJHGPZSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000070681172	553605368	/nfs/dbraw/zinc/60/53/68/553605368.db2.gz	OVFPMQHQVREOIF-VDGFSPMCSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000070681172	553605366	/nfs/dbraw/zinc/60/53/66/553605366.db2.gz	OVFPMQHQVREOIF-VDGFSPMCSA-N	-1	1	591.591	0.469	40	10		KCCBMM
O=C1[N-]C(=S)NC(=O)C1=CNNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2)CC1	ZINC000103766600	555473384	/nfs/dbraw/zinc/47/33/84/555473384.db2.gz	QBTUIWJLFSUCFB-UHFFFAOYSA-N	-1	1	531.576	0.437	40	10		KCCBMM
COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C	ZINC000104014725	571371236	/nfs/dbraw/zinc/37/12/36/571371236.db2.gz	WKBWYWJYOAONEI-KPGHFEOCSA-N	-1	1	559.524	0.371	40	10		KCCBMM
COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C	ZINC000104014725	571371235	/nfs/dbraw/zinc/37/12/35/571371235.db2.gz	WKBWYWJYOAONEI-KPGHFEOCSA-N	-1	1	559.524	0.371	40	10		KCCBMM
COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C	ZINC000104014736	571371224	/nfs/dbraw/zinc/37/12/24/571371224.db2.gz	WKBWYWJYOAONEI-ODFYZVFASA-N	-1	1	559.524	0.371	40	10		KCCBMM
COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C	ZINC000104014736	571371223	/nfs/dbraw/zinc/37/12/23/571371223.db2.gz	WKBWYWJYOAONEI-ODFYZVFASA-N	-1	1	559.524	0.371	40	10		KCCBMM
COC(=O)[C@@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000104035293	571371440	/nfs/dbraw/zinc/37/14/40/571371440.db2.gz	OVFPMQHQVREOIF-LQCAXRITSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000104035293	571371439	/nfs/dbraw/zinc/37/14/39/571371439.db2.gz	OVFPMQHQVREOIF-LQCAXRITSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000104035303	571371554	/nfs/dbraw/zinc/37/15/54/571371554.db2.gz	OVFPMQHQVREOIF-YBKFTNJTSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000104035303	571371552	/nfs/dbraw/zinc/37/15/52/571371552.db2.gz	OVFPMQHQVREOIF-YBKFTNJTSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000217445650	571601592	/nfs/dbraw/zinc/60/15/92/571601592.db2.gz	OVFPMQHQVREOIF-RMPREFAUSA-N	-1	1	591.591	0.469	40	10		KCCBMM
COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000217445650	571601591	/nfs/dbraw/zinc/60/15/91/571601591.db2.gz	OVFPMQHQVREOIF-RMPREFAUSA-N	-1	1	591.591	0.469	40	10		KCCBMM