PC-Compound ::= { id { id cid 69092929 }, 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, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20 }, aid2 { 17, 7, 8, 9, 9, 11, 14, 19, 17, 31, 32, 18, 20, 11, 12, 10, 14, 15, 13, 16, 17, 13, 21, 22, 18, 23, 24, 25, 26, 27, 28, 29, 20, 30, 33 }, order { double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 51871, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 68335, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 2, 10, 0 }, { 5855, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 64443, 10, -4 }, { 60476, 10, -4 }, { 52656, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 70261, 10, -4 }, { 72475, 10, -4 }, { 3732, 10, -3 } }, y { { -32242, 10, -4 }, { -2246, 10, -4 }, { -7246, 10, -4 }, { 17754, 10, -4 }, { -26861, 10, -4 }, { 27754, 10, -4 }, { -12246, 10, -4 }, { 2754, 10, -4 }, { 801, 10, -4 }, { -2246, 10, -4 }, { -15293, 10, -4 }, { -17246, 10, -4 }, { -12246, 10, -4 }, { 12754, 10, -4 }, { 10306, 10, -4 }, { 2754, 10, -4 }, { -24799, 10, -4 }, { 17754, 10, -4 }, { 27754, 10, -4 }, { 32754, 10, -4 }, { -23446, 10, -4 }, { -15346, 10, -4 }, { 838, 10, -3 }, { 162, 10, -2 }, { 12233, 10, -4 }, { 8123, 10, -4 }, { 5854, 10, -4 }, { -2615, 10, -4 }, { 14654, 10, -4 }, { 30854, 10, -4 }, { -32754, 10, -4 }, { -22246, 10, -4 }, { 38954, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 10, 12, 14, 19 }, aid2 { 7, 8, 9, 9, 11, 14, 19, 18, 20, 11, 12, 10, 13, 13, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 377, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C073A0000000000000000000000000000001600000002C5800 00000000005801F800001E00100000000C08C19F043FD0B74C1800A8033777740082802D3712A0 09D821B874D88868FAC0DDB1942188688002C8C9671888C08E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,6-dimethyl-5-pyrazin-2-yl-imidazo[1,5-a]pyridine-1-carboxa mide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,6-dimethyl-5-(2-pyrazinyl)-1-imidazo[1,5-a]pyridinecarboxa mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,6-dimethyl-5-pyrazin-2-ylimidazo[1,5-a]pyridine-1-carboxam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,6-dimethyl-5-pyrazin-2-yl-imidazo[1,5-a]pyridine-1-carboxa mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,6-dimethyl-5-pyrazin-2-yl-imidazo[1,5-a]pyridine-1-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C14H13N5O/c1-8-3-4-11-12(14(15)20)18-9(2)19(11)13(8 )10-7-16-5-6-17-10/h3-7H,1-2H3,(H2,15,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "NAFXTLHVYOWFAO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 26711201, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C14H13N5O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 26728592, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(N2C(=NC(=C2C=C1)C(=O)N)C)C3=NC=CN=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(N2C(=NC(=C2C=C1)C(=O)N)C)C3=NC=CN=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 862, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 26711201, 10, -5 } } }, count { heavy-atom 20, 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 2 } }