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	553605238	/nfs/dbraw/zinc/60/52/38/553605238.db2.gz	OVFPMQHQVREOIF-DSWXHOFNSA-N	0	2	591.591	0.469	40	10		KCCBLN
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	553605260	/nfs/dbraw/zinc/60/52/60/553605260.db2.gz	OVFPMQHQVREOIF-CFWJHGPZSA-N	0	2	591.591	0.469	40	10		KCCBLN
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	553605370	/nfs/dbraw/zinc/60/53/70/553605370.db2.gz	OVFPMQHQVREOIF-VDGFSPMCSA-N	0	2	591.591	0.469	40	10		KCCBLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	ZINC000095618916	1066292926	/nfs/dbraw/zinc/29/29/26/1066292926.db2.gz	RQIOYWADAKTIJC-XUKKXQNXSA-N	0	2	639.532	0.721	40	10	world	KCCBLN
O=C1NC(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1	ZINC000103766607	555473418	/nfs/dbraw/zinc/47/34/18/555473418.db2.gz	KOYXZRYDZYXXTK-UHFFFAOYSA-N	0	2	560.505	0.180	40	10		KCCBLN
O=C1NC(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)C(=O)N1	ZINC000103766613	555473377	/nfs/dbraw/zinc/47/33/77/555473377.db2.gz	LVPYATMQEQERDT-UHFFFAOYSA-N	0	2	529.535	0.268	40	10		KCCBLN
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)C1	ZINC000103766660	555473359	/nfs/dbraw/zinc/47/33/59/555473359.db2.gz	MCTILCTYAAVJAZ-CYBMUJFWSA-N	0	2	537.555	0.030	40	10		KCCBLN
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)C1	ZINC000103766665	555473424	/nfs/dbraw/zinc/47/34/24/555473424.db2.gz	MCTILCTYAAVJAZ-ZDUSSCGKSA-N	0	2	537.555	0.030	40	10		KCCBLN
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	571371237	/nfs/dbraw/zinc/37/12/37/571371237.db2.gz	WKBWYWJYOAONEI-KPGHFEOCSA-N	0	2	559.524	0.371	40	10		KCCBLN
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	571371225	/nfs/dbraw/zinc/37/12/25/571371225.db2.gz	WKBWYWJYOAONEI-ODFYZVFASA-N	0	2	559.524	0.371	40	10		KCCBLN
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	571371441	/nfs/dbraw/zinc/37/14/41/571371441.db2.gz	OVFPMQHQVREOIF-LQCAXRITSA-N	0	2	591.591	0.469	40	10		KCCBLN
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	571371555	/nfs/dbraw/zinc/37/15/55/571371555.db2.gz	OVFPMQHQVREOIF-YBKFTNJTSA-N	0	2	591.591	0.469	40	10		KCCBLN
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	571601594	/nfs/dbraw/zinc/60/15/94/571601594.db2.gz	OVFPMQHQVREOIF-RMPREFAUSA-N	0	2	591.591	0.469	40	10		KCCBLN