PC-Compounds ::= { { id { id cid 909915 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, element { o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 12, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 16, 9, 9, 10, 12, 13, 11, 16, 17, 11, 13, 14, 16, 25, 13, 11, 14, 15, 23, 24, 18, 19, 26, 27, 28, 20, 29, 21, 30, 22, 31, 22, 32, 33 }, order { double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 3232, 10, -3 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 56487, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46982, 10, -4 }, { 6393, 10, -3 }, { 4492, 10, -3 }, { 61868, 10, -4 }, { 52363, 10, -4 }, { 63429, 10, -4 }, { 52359, 10, -4 }, { 23291, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 42368, 10, -4 }, { 69824, 10, -4 }, { 39027, 10, -4 }, { 66483, 10, -4 }, { 51085, 10, -4 } }, y { { 5206, 10, -4 }, { -23454, 10, -4 }, { -22114, 10, -4 }, { -4794, 10, -4 }, { -5407, 10, -4 }, { -23454, 10, -4 }, { -21501, 10, -4 }, { -8454, 10, -4 }, { -13454, 10, -4 }, { -8454, 10, -4 }, { -18454, 10, -4 }, { 4099, 10, -4 }, { -13454, 10, -4 }, { -3454, 10, -4 }, { 13884, 10, -4 }, { -18454, 10, -4 }, { -33454, 10, -4 }, { 1699, 10, -3 }, { 20562, 10, -4 }, { 26775, 10, -4 }, { 30347, 10, -4 }, { 33454, 10, -4 }, { 273, 10, -4 }, { 4434, 10, -4 }, { -5354, 10, -4 }, { -33454, 10, -4 }, { -39654, 10, -4 }, { -33454, 10, -4 }, { 1285, 10, -3 }, { 18636, 10, -4 }, { 28702, 10, -4 }, { 34488, 10, -4 }, { 39521, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 15, 15, 18, 19, 20, 21 }, aid2 { 10, 13, 11, 16, 11, 13, 14, 16, 11, 14, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 487, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C073B8000000000000000000000000000001600000003C40 0000000000005801C000001E00140000000C08C19E0433B097DC5000A9032772770082802D2710 A009D801A854C888682AC0D931942088688722C888671080000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-benzyl-3-methyl-8-nitro-purine-2,6-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-methyl-8-nitro-7-(phenylmethyl)purine-2,6-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-benzyl-3-methyl-8-nitropurine-2,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-benzyl-3-methyl-8-nitropurine-2,6-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-methyl-8-nitro-7-(phenylmethyl)purine-2,6-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-benzyl-3-methyl-8-nitro-xanthine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H11N5O4/c1-16-10-9(11(19)15-13(16)20)17(12(14- 10)18(21)22)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OUPVCASXISVAPH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.08110385" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H11N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C(=O)NC1=O)N(C(=N2)[N+](=O)[O-])CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C(=O)NC1=O)N(C(=N2)[N+](=O)[O-])CC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.08110385" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }