smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NNC=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000007079395	204232542	/nfs/dbraw/zinc/23/25/42/204232542.db2.gz	SBMRCXHMWMVWPF-BOPFTXTBSA-N	0	2	380.404	2.395	10	10		GECELN
O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1	ZINC000004839141	204080636	/nfs/dbraw/zinc/08/06/36/204080636.db2.gz	HKZTXBYJDGFFGR-XFFZJAGNSA-N	0	2	378.138	2.412	10	10		GECELN
C[C@@H]1C[C@H](c2c(=O)cc(O)c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006488585	560205866	/nfs/dbraw/zinc/20/58/66/560205866.db2.gz	YDCRQLJCXBNURP-LDYMZIIASA-N	0	2	383.356	2.480	10	10	in-vitro	GECELN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)cc1	ZINC000006167816	204169060	/nfs/dbraw/zinc/16/90/60/204169060.db2.gz	JBYCNZQIYIBATE-VBKFSLOCSA-N	0	2	381.388	2.091	10	10		GECELN
C[C@@H]1C[C@@H](c2c(=O)cc(O)c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006488627	560205840	/nfs/dbraw/zinc/20/58/40/560205840.db2.gz	YDCRQLJCXBNURP-KCJUWKMLSA-N	0	2	383.356	2.480	10	10	in-vitro	GECELN
O=C([O-])c1ccccc1/C=C1/SC(=S)N(CCC[NH+]2CCOCC2)C1=O	ZINC000016905828	207079789	/nfs/dbraw/zinc/07/97/89/207079789.db2.gz	RXTJWSPFAUYRPT-NTCAYCPXSA-N	0	2	392.502	2.308	10	10		GECELN
C[C@H]1C[C@H](c2c(=O)cc(O)c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006495245	206294283	/nfs/dbraw/zinc/29/42/83/206294283.db2.gz	YDCRQLJCXBNURP-GZMMTYOYSA-N	0	2	383.356	2.480	10	10	in-vitro	GECELN
O=C([O-])c1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1	ZINC000016906005	210198740	/nfs/dbraw/zinc/19/87/40/210198740.db2.gz	LOIWUDSYYBUCGZ-NTCAYCPXSA-N	0	2	392.502	2.308	10	10		GECELN
C[C@H]1C[C@@H](c2c(=O)cc(O)c3c(O)c(O)c(-c4ccc(O)cc4)oc2-3)NC1=O	ZINC000006495266	209233331	/nfs/dbraw/zinc/23/33/31/209233331.db2.gz	YDCRQLJCXBNURP-KWQFWETISA-N	0	2	383.356	2.480	10	10	in-vitro	GECELN
COc1c(O)c2c(O)c(OC)c(-c3ccc(O)c(O)c3)oc-2c(OC)c1=O	ZINC000005998590	212147637	/nfs/dbraw/zinc/14/76/37/212147637.db2.gz	AOOSHVWNBJZOEH-UHFFFAOYSA-N	0	2	376.317	2.308	10	10		GECELN
COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O	ZINC000103718178	536819203	/nfs/dbraw/zinc/81/92/03/536819203.db2.gz	APLPHXORBVIISP-KAMYIIQDSA-N	0	2	379.372	2.360	10	10		GECELN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1	ZINC000008859975	221061718	/nfs/dbraw/zinc/06/17/18/221061718.db2.gz	ZIWYLPGMTQRJMM-UHFFFAOYSA-N	0	2	393.406	2.371	10	10		GECELN