smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008217113	560207158	/nfs/dbraw/zinc/20/71/58/560207158.db2.gz	YMOPVQQBWLGDOD-UUOKFMHZSA-N	-3	0	444.186	-1.917	10	0	in-vitro,metabolite	IAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000012501583	527576280	/nfs/dbraw/zinc/57/62/80/527576280.db2.gz	AEOBEOJCBAYXBA-UHTZMRCNSA-N	-4	0	427.203	-1.746	10	0		IAAERL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000013511671	556510623	/nfs/dbraw/zinc/51/06/23/556510623.db2.gz	GTHBYNYDVOUIBB-SGMGOOAPSA-N	-2	0	445.436	-1.670	10	0	in-vitro	IAAERL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000013511674	556510599	/nfs/dbraw/zinc/51/05/99/556510599.db2.gz	GTHBYNYDVOUIBB-OBJOEFQTSA-N	-2	0	445.436	-1.670	10	0	in-vitro	IAAERL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000013549556	562992816	/nfs/dbraw/zinc/99/28/16/562992816.db2.gz	OCJWYBKRHNXUME-KQYNXXCUSA-N	-2	0	441.230	-2.342	10	0	in-vivo	IAAERL
CO[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1ncnc2N	ZINC000013776849	563005899	/nfs/dbraw/zinc/00/58/99/563005899.db2.gz	WEJBMWNYMQAWBL-IOSLPCCCSA-N	-4	0	441.230	-1.092	10	0		IAAERL
[NH3+]CCNC(=O)CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000028000757	563049297	/nfs/dbraw/zinc/04/92/97/563049297.db2.gz	FWRJFRXIMFEPLI-UHFFFAOYSA-N	-2	0	435.434	-3.694	10	0		IAAERL
COc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000045336702	563131496	/nfs/dbraw/zinc/13/14/96/563131496.db2.gz	JNRBLCLWOFKVDV-JXOAFFINSA-N	-3	0	434.187	-2.609	10	0		IAAERL
O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048999975	563135163	/nfs/dbraw/zinc/13/51/63/563135163.db2.gz	DAKIWOGVDCFLAA-UUOKFMHZSA-N	-2	0	427.104	-1.389	10	0		IAAERL
O=C([O-])C[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000049020397	563135602	/nfs/dbraw/zinc/13/56/02/563135602.db2.gz	HWMHOKNUWQKHAI-PJGXCUNHSA-N	-2	0	445.115	-1.795	10	0		IAAERL