PC-Compound ::= { id { id cid 5326824 }, 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 }, element { n, n, n, n, n, n, n, c, c, c, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25 }, aid2 { 2, 9, 14, 10, 26, 4, 11, 21, 6, 22, 36, 21, 22, 38, 39, 9, 10, 11, 13, 12, 15, 19, 20, 17, 27, 18, 28, 16, 29, 21, 22, 18, 30, 31, 23, 32, 24, 33, 25, 34, 25, 35, 37 }, order { single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 3732, 10, -3 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 46318, 10, -4 }, { 70828, 10, -4 }, { 6111, 10, -3 }, { 80519, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 56103, 10, -4 }, { 71859, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63815, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 75443, 10, -4 }, { 88819, 10, -4 }, { 85889, 10, -4 }, { 80519, 10, -4 } }, y { { 21629, 10, -4 }, { 24676, 10, -4 }, { -8366, 10, -4 }, { -17872, 10, -4 }, { -26429, 10, -4 }, { -28521, 10, -4 }, { -11542, 10, -4 }, { 8582, 10, -4 }, { 11629, 10, -4 }, { 16629, 10, -4 }, { -923, 10, -4 }, { 16629, 10, -4 }, { 6629, 10, -4 }, { 26629, 10, -4 }, { -2986, 10, -4 }, { -12491, 10, -4 }, { 11629, 10, -4 }, { 21629, 10, -4 }, { 25289, 10, -4 }, { 7969, 10, -4 }, { -19934, 10, -4 }, { -16542, 10, -4 }, { 25289, 10, -4 }, { 7969, 10, -4 }, { 16629, 10, -4 }, { 3057, 10, -3 }, { 429, 10, -4 }, { 32829, 10, -4 }, { 1629, 10, -4 }, { 8529, 10, -4 }, { 24729, 10, -4 }, { 30659, 10, -4 }, { 26, 10, -2 }, { 30659, 10, -4 }, { 26, 10, -2 }, { -3057, 10, -3 }, { 16629, 10, -4 }, { -14642, 10, -4 }, { -5342, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 3, 3, 4, 5, 5, 6, 8, 8, 9, 11, 12, 12, 13, 14, 15, 16, 16, 17, 19, 20, 23, 24 }, aid2 { 2, 9, 14, 10, 4, 11, 21, 6, 22, 21, 9, 10, 13, 15, 19, 20, 17, 18, 16, 21, 22, 18, 23, 24, 25, 25 } } } } } }, charge 1, 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 { 468, 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 3 }, { 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 2 }, { 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 '00000371C07B8000000000000000000000000000000162C000003C5880 00000000005801FE00001C00180000000C08C11F043DF0FE6B1000A20336676400928422B18220 1CF9203864980820E2C0D1D184A408708800C8C8071080C00E0000000000000000000000000000 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 "5-(2-phenyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)-2H-pyrazol o[3,4-c]pyridazin-3-amine" }, { 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 "5-(2-phenyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)-2H-pyrazol o[3,4-c]pyridazin-3-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(2-phenyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)-2H-pyrazol o[3,4-c]pyridazin-3-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(2-phenyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)-2H-pyrazol o[3,4-c]pyridazin-3-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[5-(2-phenyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)-2H-pyrazo lo[3,4-c]pyridazin-3-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14 -8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,20,21,22,23)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "KMFVBKBCJHHGOO-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 26, 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 { 328131068, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H14N7+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 32835066, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC=[N+]3N2)C4=CC5=C(NN=C5N=N4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC=[N+]3N2)C4=CC5=C(NN=C5N=N4)N" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 328131068, 10, -6 } } }, count { heavy-atom 25, 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 70 } }