smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000003871273	555949818	/nfs/dbraw/zinc/94/98/18/555949818.db2.gz	SJLDUTNIPDQOCZ-VCAJRUBLSA-N	-2	0	442.119	-1.807	50	0		IAAARL
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000003871275	555949880	/nfs/dbraw/zinc/94/98/80/555949880.db2.gz	SJLDUTNIPDQOCZ-AJFJRRQVSA-N	-2	0	442.119	-1.807	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000004228234	555977738	/nfs/dbraw/zinc/97/77/38/555977738.db2.gz	WHTCPDAXWFLDIH-KQYNXXCUSA-N	-4	0	427.203	-1.746	50	0	endogenous,in-man	IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000004228246	555977790	/nfs/dbraw/zinc/97/77/90/555977790.db2.gz	IRLPACMLTUPBCL-KQYNXXCUSA-N	-2	0	427.288	-2.036	50	0	endogenous,investigational	IAAARL
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004261903	555980097	/nfs/dbraw/zinc/98/00/97/555980097.db2.gz	JPXZQMKKFWMMGK-KQYNXXCUSA-N	-3	0	428.187	-2.035	50	0	endogenous,in-man	IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000004806433	557545393	/nfs/dbraw/zinc/54/53/93/557545393.db2.gz	XTWYTFMLZFPYCI-GAWUUDPSSA-N	-3	0	427.203	-1.746	50	0	biogenic,in-vitro	IAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008215481	556152827	/nfs/dbraw/zinc/15/28/27/556152827.db2.gz	QGWNDRXFNXRZMB-UUOKFMHZSA-N	-3	0	443.202	-2.453	50	0	endogenous,in-man	IAAARL
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000008215878	556152879	/nfs/dbraw/zinc/15/28/79/556152879.db2.gz	CIKGWCTVFSRMJU-KVQBGUIXSA-N	-3	0	427.203	-1.424	50	0	endogenous,in-man	IAAARL
CCOC(=O)C(Sc1n[nH]c(=O)[n-]c1=O)(Sc1n[nH]c(=O)[n-]c1=O)C(=O)OCC	ZINC000008717915	569471218	/nfs/dbraw/zinc/47/12/18/569471218.db2.gz	YDFCLRLMOIMKOF-UHFFFAOYSA-N	-2	0	446.423	-2.063	50	0		IAAARL
CCOC(=O)C(CCC([NH3+])(P(=O)([O-])[O-])P(=O)([O-])[O-])(NC(C)=O)C(=O)OCC	ZINC000008767458	569474889	/nfs/dbraw/zinc/47/48/89/569474889.db2.gz	IBDYWGVABJKGSL-UHFFFAOYSA-N	-3	0	434.275	-1.264	50	0	biogenic	IAAARL
Cn1c([O-])c(C(c2nc3ccccc3[nH]2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	ZINC000009354965	569525170	/nfs/dbraw/zinc/52/51/70/569525170.db2.gz	PACPFIUHSUMMIX-UHFFFAOYSA-N	-2	0	440.416	-1.051	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000012360002	527575975	/nfs/dbraw/zinc/57/59/75/527575975.db2.gz	XTWYTFMLZFPYCI-XJCFNFQFSA-N	-3	0	427.203	-1.746	50	0	biogenic,in-vitro	IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000012360703	491163054	/nfs/dbraw/zinc/16/30/54/491163054.db2.gz	XTWYTFMLZFPYCI-KQYNXXCUSA-N	-3	0	427.203	-1.746	50	0	endogenous,in-man	IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000012501123	556404771	/nfs/dbraw/zinc/40/47/71/556404771.db2.gz	WHTCPDAXWFLDIH-GAWUUDPSSA-N	-4	0	427.203	-1.746	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000012503113	527576768	/nfs/dbraw/zinc/57/67/68/527576768.db2.gz	OLCWZBFDIYXLAA-ICQCTTRCSA-N	-2	0	425.231	-1.635	50	0		IAAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000012503482	527575037	/nfs/dbraw/zinc/57/50/37/527575037.db2.gz	DNPIJKNXFSPNNY-FJFJXFQQSA-N	-2	0	426.120	-1.101	50	0		IAAARL
Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000012503703	556404840	/nfs/dbraw/zinc/40/48/40/556404840.db2.gz	CIKGWCTVFSRMJU-JKUQZMGJSA-N	-3	0	427.203	-1.424	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000012503850	527576315	/nfs/dbraw/zinc/57/63/15/527576315.db2.gz	IRLPACMLTUPBCL-UHTZMRCNSA-N	-2	0	427.288	-2.036	50	0		IAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000012504289	527560130	/nfs/dbraw/zinc/56/01/30/527560130.db2.gz	QGWNDRXFNXRZMB-FJFJXFQQSA-N	-3	0	443.202	-2.453	50	0	in-vitro	IAAARL
Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013436558	556506131	/nfs/dbraw/zinc/50/61/31/556506131.db2.gz	CIKGWCTVFSRMJU-ZLUOBGJFSA-N	-3	0	427.203	-1.424	50	0	in-vitro,metabolite	IAAARL
Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013436564	556506263	/nfs/dbraw/zinc/50/62/63/556506263.db2.gz	CIKGWCTVFSRMJU-SRQIZXRXSA-N	-3	0	427.203	-1.424	50	0	in-vitro,metabolite	IAAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013527361	562991811	/nfs/dbraw/zinc/99/18/11/562991811.db2.gz	DNPIJKNXFSPNNY-UUOKFMHZSA-N	-2	0	426.120	-1.101	50	0	in-vivo	IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000013527614	562991792	/nfs/dbraw/zinc/99/17/92/562991792.db2.gz	OLCWZBFDIYXLAA-IOSLPCCCSA-N	-2	0	425.231	-1.635	50	0	in-vivo	IAAARL
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000013543247	560219419	/nfs/dbraw/zinc/21/94/19/560219419.db2.gz	SJLDUTNIPDQOCZ-UMMCILCDSA-N	-2	0	442.119	-1.807	50	0	in-vitro	IAAARL
O=C([O-])CN1CCC[N@H+](CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC1	ZINC000022942356	557054003	/nfs/dbraw/zinc/05/40/03/557054003.db2.gz	JVHROZDXPAUZFK-UHFFFAOYSA-N	-2	0	432.474	-1.673	50	0	in-vitro	IAAARL
O=C([O-])[C@@H]1OCCOCCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-]	ZINC000025725324	557223641	/nfs/dbraw/zinc/22/36/41/557223641.db2.gz	FZERLKNAJSFDSQ-DDHJBXDOSA-N	-4	0	440.354	-2.088	50	0		IAAARL
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000031977053	556698821	/nfs/dbraw/zinc/69/88/21/556698821.db2.gz	XTWYTFMLZFPYCI-DEGSGYPDSA-N	-3	0	427.203	-1.746	50	0	in-vitro	IAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000034541308	568905714	/nfs/dbraw/zinc/90/57/14/568905714.db2.gz	QGWNDRXFNXRZMB-FTWQFJAYSA-N	-3	0	443.202	-2.453	50	0	in-vitro	IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000079671662	568923163	/nfs/dbraw/zinc/92/31/63/568923163.db2.gz	WHTCPDAXWFLDIH-UHTZMRCNSA-N	-4	0	427.203	-1.746	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000079671663	557016743	/nfs/dbraw/zinc/01/67/43/557016743.db2.gz	WHTCPDAXWFLDIH-XJCFNFQFSA-N	-4	0	427.203	-1.746	50	0		IAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000080639694	569258609	/nfs/dbraw/zinc/25/86/09/569258609.db2.gz	QGWNDRXFNXRZMB-GFRUICAKSA-N	-3	0	443.202	-2.453	50	0	in-vitro	IAAARL
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000095921560	568936688	/nfs/dbraw/zinc/93/66/88/568936688.db2.gz	JPXZQMKKFWMMGK-DEGSGYPDSA-N	-3	0	428.187	-2.035	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])C[P@@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000105469665	557331423	/nfs/dbraw/zinc/33/14/23/557331423.db2.gz	OLCWZBFDIYXLAA-GZCUOZMLSA-N	-3	0	425.231	-1.635	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@H](O)[C@H]1O	ZINC000141161066	569258963	/nfs/dbraw/zinc/25/89/63/569258963.db2.gz	IRLPACMLTUPBCL-GAWUUDPSSA-N	-2	0	427.288	-2.036	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@H](O)[C@@H]1O	ZINC000141163786	569258872	/nfs/dbraw/zinc/25/88/72/569258872.db2.gz	IRLPACMLTUPBCL-XJCFNFQFSA-N	-2	0	427.288	-2.036	50	0		IAAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000144842174	569258958	/nfs/dbraw/zinc/25/89/58/569258958.db2.gz	DNPIJKNXFSPNNY-GFRUICAKSA-N	-2	0	426.120	-1.101	50	0		IAAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000144842403	569258937	/nfs/dbraw/zinc/25/89/37/569258937.db2.gz	DNPIJKNXFSPNNY-FTWQFJAYSA-N	-2	0	426.120	-1.101	50	0		IAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000219330894	569258985	/nfs/dbraw/zinc/25/89/85/569258985.db2.gz	OLCWZBFDIYXLAA-LEIICMHDSA-N	-2	0	425.231	-1.635	50	0		IAAARL
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000224576646	557626357	/nfs/dbraw/zinc/62/63/57/557626357.db2.gz	SJLDUTNIPDQOCZ-SAFLGMAISA-N	-2	0	442.119	-1.807	50	0		IAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000257345123	568730896	/nfs/dbraw/zinc/73/08/96/568730896.db2.gz	XYVNHPYNSPGYLI-FJFJXFQQSA-N	-4	0	443.202	-2.040	50	0		IAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1	ZINC000257345124	568730895	/nfs/dbraw/zinc/73/08/95/568730895.db2.gz	XYVNHPYNSPGYLI-GFRUICAKSA-N	-4	0	443.202	-2.040	50	0		IAAARL