PC-Compound ::= { id { id cid 4135856 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 18, 8, 11, 12, 9, 11, 13, 11, 14, 14, 18, 20, 17, 18, 21, 10, 23, 24, 10, 25, 26, 27, 28, 15, 29, 30, 14, 17, 16, 31, 32, 19, 33, 34, 22, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 46397, 10, -4 }, { 2, 10, 0 }, { 73291, 10, -4 }, { 60047, 10, -4 }, { 55047, 10, -4 }, { 36803, 10, -4 }, { 32992, 10, -4 }, { 80321, 10, -4 }, { 66897, 10, -4 }, { 77102, 10, -4 }, { 63137, 10, -4 }, { 76271, 10, -4 }, { 50047, 10, -4 }, { 46957, 10, -4 }, { 86028, 10, -4 }, { 89008, 10, -4 }, { 43197, 10, -4 }, { 29773, 10, -4 }, { 98765, 10, -4 }, { 33823, 10, -4 }, { 2633, 10, -3 }, { 101745, 10, -4 }, { 85802, 10, -4 }, { 84113, 10, -4 }, { 61597, 10, -4 }, { 6916, 10, -3 }, { 77286, 10, -4 }, { 83239, 10, -4 }, { 75983, 10, -4 }, { 70122, 10, -4 }, { 86316, 10, -4 }, { 92177, 10, -4 }, { 8872, 10, -3 }, { 82859, 10, -4 }, { 99053, 10, -4 }, { 104914, 10, -4 }, { 39741, 10, -4 }, { 31975, 10, -4 }, { 27904, 10, -4 }, { 21706, 10, -4 }, { 22199, 10, -4 }, { 30953, 10, -4 }, { 107663, 10, -4 }, { 103592, 10, -4 }, { 95826, 10, -4 } }, y { { -31088, 10, -4 }, { -7503, 10, -4 }, { -1933, 10, -4 }, { -13766, 10, -4 }, { 1622, 10, -4 }, { -1933, 10, -4 }, { -19527, 10, -4 }, { -962, 10, -3 }, { -21614, 10, -4 }, { -19527, 10, -4 }, { -4256, 10, -4 }, { 7612, 10, -4 }, { -13766, 10, -4 }, { -4256, 10, -4 }, { 9804, 10, -4 }, { 1935, 10, -3 }, { -21614, 10, -4 }, { -962, 10, -3 }, { 21542, 10, -4 }, { 7612, 10, -4 }, { -26984, 10, -4 }, { 31088, 10, -4 }, { -12517, 10, -4 }, { -4715, 10, -4 }, { -24831, 10, -4 }, { -27386, 10, -4 }, { -25724, 10, -4 }, { -20405, 10, -4 }, { 13806, 10, -4 }, { 8404, 10, -4 }, { 3611, 10, -4 }, { 9013, 10, -4 }, { 25543, 10, -4 }, { 20142, 10, -4 }, { 15349, 10, -4 }, { 2075, 10, -3 }, { 946, 10, -3 }, { 13531, 10, -4 }, { 5765, 10, -4 }, { -22853, 10, -4 }, { -31607, 10, -4 }, { -31115, 10, -4 }, { 2924, 10, -3 }, { 37006, 10, -4 }, { 32936, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 13, 13 }, aid2 { 11, 13, 11, 14, 14, 18, 17, 18, 14, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 457, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E073B0000000000000000000000000000001600000002C5800 000000000058018000001E00000000000808C1960403B0170C1000A8010770740080802D0710A0 015001A8544080480A40C820140088080722C00060100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine -2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine -2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine -2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1,3-dimethyl-9-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine -2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "9-amyl-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2 ,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C15H23N5O2/c1-4-5-6-8-19-9-7-10-20-11-12(16-14(19)2 0)17(2)15(22)18(3)13(11)21/h4-10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GULREXMAIJNIBN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 305185175, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H23N5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 30537542, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCN1CCCN2C1=NC3=C2C(=O)N(C(=O)N3C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCN1CCCN2C1=NC3=C2C(=O)N(C(=O)N3C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 617, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 305185175, 10, -6 } } }, 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 } }