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)[nH]c(=O)nc2-3)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000150662785	571528002	/nfs/dbraw/zinc/52/80/02/571528002.db2.gz	QSHPQPXSRBUIMD-FJFJKRQZSA-N	0	2	804.853	5.022	10	5		KKBELN
Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1	ZINC000150484238	562843450	/nfs/dbraw/zinc/84/34/50/562843450.db2.gz	CMQQTJQUFFZBLX-UHFFFAOYSA-N	0	2	645.600	5.478	10	5		KKBELN
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000100076887	291897757	/nfs/dbraw/zinc/89/77/57/291897757.db2.gz	OINDWIFDMFYGDX-LDCXZXNSSA-N	0	2	592.696	6.928	10	5	biogenic,in-vitro	KKBELN
Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1	ZINC000100466953	562807149	/nfs/dbraw/zinc/80/71/49/562807149.db2.gz	KLJBXQXSYZASBZ-UHFFFAOYSA-N	0	2	618.593	5.709	10	5		KKBELN
COc1ccc(C(OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn2c3cc(C)c(C)cc3nc3c(=O)[nH]c(=O)nc2-3)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000150662783	571528030	/nfs/dbraw/zinc/52/80/30/571528030.db2.gz	QSHPQPXSRBUIMD-FCHQCLMOSA-N	0	2	804.853	5.022	10	5		KKBELN
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000085599273	571786194	/nfs/dbraw/zinc/78/61/94/571786194.db2.gz	IEGUQQKIFBYXLG-LAUBAEHRSA-N	0	2	534.660	7.214	10	5	endogenous,in-man	KKBELN
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@H](CCC(=O)[O-])[C@H]3C	ZINC000100116841	571802732	/nfs/dbraw/zinc/80/27/32/571802732.db2.gz	IEGUQQKIFBYXLG-DYESRHJHSA-N	0	2	534.660	7.214	10	5	endogenous,in-man	KKBELN
C=Cc1c(C)c2cc3nc(cc4nc(c(CCC(=O)[O-])c4C)c4c(C(=O)OC)c(O)c5c(C)c(cc1[nH+]2)[nH]c5=4)c(C)c3=CC	ZINC000135867865	574412726	/nfs/dbraw/zinc/41/27/26/574412726.db2.gz	FNZFSFLDKUIFNE-WJOKGBTCSA-N	0	2	588.664	6.860	10	5	endogenous,in-man	KKBELN
CCCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1O)C2	ZINC000139645624	571453185	/nfs/dbraw/zinc/45/31/85/571453185.db2.gz	JWEYAVPNARESTR-UHFFFAOYSA-N	0	2	598.652	7.168	10	5		KKBELN
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000100774817	571819870	/nfs/dbraw/zinc/81/98/70/571819870.db2.gz	IEGUQQKIFBYXLG-UTKZUKDTSA-N	0	2	534.660	7.214	10	5	endogenous,in-man	KKBELN