PC-Compounds ::= { { id { id cid 69002994 }, 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 }, element { o, n, n, n, n, n, n, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 8, 9, 12, 8, 11, 15, 20, 33, 19, 23, 22, 24, 22, 25, 10, 11, 13, 14, 27, 28, 15, 16, 29, 17, 30, 18, 19, 17, 31, 32, 21, 34, 37, 22, 35, 36, 23, 38, 39, 26, 40, 26, 41, 42 }, order { double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 43211, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 63815, 10, -4 }, { 5864, 10, -3 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 85311, 10, -4 }, { 9317, 10, -3 }, { 87384, 10, -4 }, { 98203, 10, -4 } }, y { { 19212, 10, -4 }, { -10784, 10, -4 }, { -5784, 10, -4 }, { 13831, 10, -4 }, { -20018, 10, -4 }, { 17955, 10, -4 }, { 34904, 10, -4 }, { -13831, 10, -4 }, { -784, 10, -4 }, { -23336, 10, -4 }, { 2264, 10, -4 }, { -15784, 10, -4 }, { 4216, 10, -4 }, { -25398, 10, -4 }, { 11769, 10, -4 }, { -10784, 10, -4 }, { -784, 10, -4 }, { -34904, 10, -4 }, { -17955, 10, -4 }, { 23336, 10, -4 }, { -36966, 10, -4 }, { 25398, 10, -4 }, { -29523, 10, -4 }, { 20018, 10, -4 }, { 36966, 10, -4 }, { 29523, 10, -4 }, { -2421, 10, -3 }, { -29533, 10, -4 }, { -21984, 10, -4 }, { 10416, 10, -4 }, { -13884, 10, -4 }, { 2316, 10, -4 }, { 9216, 10, -4 }, { -39518, 10, -4 }, { 29533, 10, -4 }, { 2421, 10, -3 }, { -12062, 10, -4 }, { -42859, 10, -4 }, { -30801, 10, -4 }, { 15403, 10, -4 }, { 42859, 10, -4 }, { 30801, 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 }, aid1 { 2, 2, 2, 3, 3, 5, 5, 6, 6, 7, 7, 9, 9, 12, 13, 14, 14, 16, 18, 21, 24, 25 }, aid2 { 8, 9, 12, 8, 11, 19, 23, 22, 24, 22, 25, 11, 13, 16, 17, 18, 19, 17, 21, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 469, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000001600000002C58 B000000000005801FE00001E00100000000C08C19F043DD0B7CC1800A8033777740082802D3712 A009D8A1B874D88868FAC0DDF1942588688602C8C9671888008E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(3-pyridylmethyl)-N-(pyrimidin-2-ylmethyl)imidazo[1,5-a] pyridine-1-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(3-pyridinylmethyl)-N-(2-pyrimidinylmethyl)-1-imidazo[1, 5-a]pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(pyridin-3-ylmethyl)-N-(pyrimidin-2-ylmethyl)imid azo[1,5-a]pyridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(pyridin-3-ylmethyl)-N-(pyrimidin-2-ylmethyl)imidazo[1,5 -a]pyridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(pyridin-3-ylmethyl)-N-(pyrimidin-2-ylmethyl)imidazo[1,5 -a]pyridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(3-pyridylmethyl)-N-(2-pyrimidylmethyl)imidazo[1,5-a]pyr idine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N6O/c26-19(23-13-16-21-8-4-9-22-16)18-15-6- 1-2-10-25(15)17(24-18)11-14-5-3-7-20-12-14/h1-10,12H,11,13H2,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QQFCIVWDQHFUKA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.13855916" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(N=C(N2C=C1)CC3=CN=CC=C3)C(=O)NCC4=NC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(N=C(N2C=C1)CC3=CN=CC=C3)C(=O)NCC4=NC=CC=N4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 851, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.13855916" } }, count { heavy-atom 26, 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 } } }