smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000004475125	561694952	/nfs/dbraw/zinc/69/49/52/561694952.db2.gz	RNGCVFCOKZEZFL-UUOKFMHZSA-N	-3	1	541.627	-0.976	10	0	in-vitro	KBAEML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000004475125	561694950	/nfs/dbraw/zinc/69/49/50/561694950.db2.gz	RNGCVFCOKZEZFL-UUOKFMHZSA-N	-3	1	541.627	-0.976	10	0	in-vitro	KBAEML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008552069	560209460	/nfs/dbraw/zinc/20/94/60/560209460.db2.gz	ZAOGJXDWOQXFBW-KKUMJFAQSA-N	-3	1	574.551	-0.932	10	0	endogenous,in-vitro	KBAEML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@H]2O)c(N)n1	ZINC000008681701	553112356	/nfs/dbraw/zinc/11/23/56/553112356.db2.gz	XNOBOKJVOTYSJV-GAWUUDPSSA-N	-3	1	553.276	-0.907	10	0		KBAEML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@H]2O)c(N)n1	ZINC000008681701	553112355	/nfs/dbraw/zinc/11/23/55/553112355.db2.gz	XNOBOKJVOTYSJV-GAWUUDPSSA-N	-3	1	553.276	-0.907	10	0		KBAEML
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)C2(F)F)c(=O)n1	ZINC000013546270	553469732	/nfs/dbraw/zinc/46/97/32/553469732.db2.gz	YMOXEIOKAJSRQX-QPPQHZFASA-N	-3	1	503.137	-0.938	10	0	world	KBAEML
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)C2(F)F)c(=O)n1	ZINC000013546270	553469731	/nfs/dbraw/zinc/46/97/31/553469731.db2.gz	YMOXEIOKAJSRQX-QPPQHZFASA-N	-3	1	503.137	-0.938	10	0	world	KBAEML
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000013548110	561718316	/nfs/dbraw/zinc/71/83/16/561718316.db2.gz	KVVVTFSHHQCHNZ-UUOKFMHZSA-N	-2	1	506.099	-0.984	10	0	in-vivo	KBAEML
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000013548110	561718315	/nfs/dbraw/zinc/71/83/15/561718315.db2.gz	KVVVTFSHHQCHNZ-UUOKFMHZSA-N	-2	1	506.099	-0.984	10	0	in-vivo	KBAEML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c(N)n1	ZINC000038139329	554260178	/nfs/dbraw/zinc/26/01/78/554260178.db2.gz	XNOBOKJVOTYSJV-XJCFNFQFSA-N	-3	1	553.276	-0.907	10	0		KBAEML
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c(N)n1	ZINC000038139329	554260176	/nfs/dbraw/zinc/26/01/76/554260176.db2.gz	XNOBOKJVOTYSJV-XJCFNFQFSA-N	-3	1	553.276	-0.907	10	0		KBAEML
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000043285171	562647333	/nfs/dbraw/zinc/64/73/33/562647333.db2.gz	NXKRKKQPDYYKFT-UUOKFMHZSA-N	-3	1	541.627	-0.976	10	0		KBAEML
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000043285171	562647332	/nfs/dbraw/zinc/64/73/32/562647332.db2.gz	NXKRKKQPDYYKFT-UUOKFMHZSA-N	-3	1	541.627	-0.976	10	0		KBAEML
O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3Cl)[C@H](O)[C@@H]1O	ZINC000043833551	562650941	/nfs/dbraw/zinc/65/09/41/562650941.db2.gz	WNBYTJKDDLUPCV-KQYNXXCUSA-N	-3	1	526.612	-0.558	10	0		KBAEML
O=[P@@]([O-])(OC[C@H]1O[C@@H](n2cnc3c2ncnc3Cl)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000043833551	562650940	/nfs/dbraw/zinc/65/09/40/562650940.db2.gz	WNBYTJKDDLUPCV-KQYNXXCUSA-N	-3	1	526.612	-0.558	10	0		KBAEML
Nc1ncnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000077270972	553656368	/nfs/dbraw/zinc/65/63/68/553656368.db2.gz	ZJFXXUXEJRUXPF-LSCFUAHRSA-N	-3	1	597.307	-0.038	10	0	in-vitro	KBAEML
Nc1ncnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000077270972	553656364	/nfs/dbraw/zinc/65/63/64/553656364.db2.gz	ZJFXXUXEJRUXPF-LSCFUAHRSA-N	-3	1	597.307	-0.038	10	0	in-vitro	KBAEML
O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(OS(=O)(=O)[O-])cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077293046	553659966	/nfs/dbraw/zinc/65/99/66/553659966.db2.gz	KYWPDPYIBFQJOX-ZFORQUDYSA-N	-2	1	526.428	-0.382	10	0	in-vitro	KBAEML
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000095618747	562788003	/nfs/dbraw/zinc/78/80/03/562788003.db2.gz	QENYANNAQSWPLM-UUOKFMHZSA-N	-3	1	539.249	-0.966	10	0	world	KBAEML
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000095618747	562788002	/nfs/dbraw/zinc/78/80/02/562788002.db2.gz	QENYANNAQSWPLM-UUOKFMHZSA-N	-3	1	539.249	-0.966	10	0	world	KBAEML
CCCC(O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096014541	574417167	/nfs/dbraw/zinc/41/71/67/574417167.db2.gz	NFOYYXQAVVYWKV-HDRQGHTBSA-N	-4	1	879.669	-0.576	10	0	endogenous,in-man	KBAEML