smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn2c3cc(C)c(C)cc3nc3c(=O)[n-]c(=O)nc2-3)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000150662785	571528001	/nfs/dbraw/zinc/52/80/01/571528001.db2.gz	QSHPQPXSRBUIMD-FJFJKRQZSA-N	-1	0	804.853	5.022	10	5		KKBERM
CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5cc(C)c(cc1[nH]2)n5)c(CCC(=O)[O-])c4C)c(C)c3CC	ZINC000015657739	553533930	/nfs/dbraw/zinc/53/39/30/553533930.db2.gz	HAVJRKJXHZGNGQ-UHFFFAOYSA-N	-1	0	508.666	7.554	10	5		KKBERM
Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])c2sc4ccccc4n23)CC1	ZINC000150484238	562843448	/nfs/dbraw/zinc/84/34/48/562843448.db2.gz	CMQQTJQUFFZBLX-UHFFFAOYSA-N	-1	0	645.600	5.478	10	5		KKBERM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000100076887	291897755	/nfs/dbraw/zinc/89/77/55/291897755.db2.gz	OINDWIFDMFYGDX-LDCXZXNSSA-N	-1	0	592.696	6.928	10	5	biogenic,in-vitro	KKBERM
CCCCCc1cc2ccc3c(O)c4c(cc3c2c(O)c1C(=O)[O-])C(C)(C)c1cc(O)cc(O)c1C4=O	ZINC000001554627	560182157	/nfs/dbraw/zinc/18/21/57/560182157.db2.gz	LKGKHTANQJZVPR-UHFFFAOYSA-N	-1	0	500.547	6.117	10	5	in-vitro	KKBERM
Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2sc4ccccc4n23)CC1	ZINC000100466953	562807148	/nfs/dbraw/zinc/80/71/48/562807148.db2.gz	KLJBXQXSYZASBZ-UHFFFAOYSA-N	-1	0	618.593	5.709	10	5		KKBERM
COc1ccc(C(OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn2c3cc(C)c(C)cc3nc3c(=O)[n-]c(=O)nc2-3)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000150662783	571528029	/nfs/dbraw/zinc/52/80/29/571528029.db2.gz	QSHPQPXSRBUIMD-FCHQCLMOSA-N	-1	0	804.853	5.022	10	5		KKBERM
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000085599273	571786185	/nfs/dbraw/zinc/78/61/85/571786185.db2.gz	IEGUQQKIFBYXLG-LAUBAEHRSA-N	-1	0	534.660	7.214	10	5	endogenous,in-man	KKBERM
C=Cc1c(C)c2cc3nc(cc4nc(c(CCC(=O)[O-])c4C)c4c(C(=O)OC)c(O)c5c(C)c(cc1n2)[nH]c5=4)c(C)c3=CC	ZINC000135867865	574412724	/nfs/dbraw/zinc/41/27/24/574412724.db2.gz	FNZFSFLDKUIFNE-WJOKGBTCSA-N	-1	0	588.664	6.860	10	5	endogenous,in-man	KKBERM
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000100774817	571819867	/nfs/dbraw/zinc/81/98/67/571819867.db2.gz	IEGUQQKIFBYXLG-UTKZUKDTSA-N	-1	0	534.660	7.214	10	5	endogenous,in-man	KKBERM
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC	ZINC000045329780	562661266	/nfs/dbraw/zinc/66/12/66/562661266.db2.gz	CABKTHJNHVBKCC-XQUWYEIYSA-N	-1	0	718.807	6.527	10	5		KKBERM
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC	ZINC000161410991	562849191	/nfs/dbraw/zinc/84/91/91/562849191.db2.gz	CABKTHJNHVBKCC-UMBAWLCISA-N	-1	0	718.807	6.527	10	5		KKBERM
Cc1c([N+](=O)[O-])cc([C@@]23CC4CC(C(=O)[O-])(C2)C[C@](c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)(C4)C3)cc1[N+](=O)[O-]	ZINC000100102910	554219986	/nfs/dbraw/zinc/21/99/86/554219986.db2.gz	PEXOXSOFDZQCCV-ZDOZXOAOSA-N	-1	0	540.485	5.181	10	5		KKBERM