PC-Compounds ::= { { id { id cid 58382085 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 20, 7, 8, 11, 10, 15, 25, 9, 11, 10, 13, 18, 19, 9, 13, 10, 14, 12, 22, 16, 17, 23, 15, 24, 26, 18, 27, 19, 28, 20, 29, 21, 30, 31, 32 }, order { double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 89809, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 55938, 10, -4 }, { 43958, 10, -4 }, { 89344, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 59989, 10, -4 }, { 35298, 10, -4 }, { 46051, 10, -4 }, { 69774, 10, -4 }, { 52619, 10, -4 }, { 25836, 10, -4 }, { 2, 10, 0 }, { 76452, 10, -4 }, { 72881, 10, -4 }, { 86238, 10, -4 }, { 82666, 10, -4 }, { 92916, 10, -4 }, { 102701, 10, -4 }, { 4191, 10, -3 }, { 57988, 10, -4 }, { 2391, 10, -3 }, { 2391, 10, -3 }, { 138, 10, -2 }, { 74526, 10, -4 }, { 6874, 10, -3 }, { 84592, 10, -4 }, { 10398, 10, -3 }, { 108768, 10, -4 }, { 101422, 10, -4 } }, y { { -22939, 10, -4 }, { -1001, 10, -4 }, { 17046, 10, -4 }, { -1175, 10, -3 }, { 18999, 10, -4 }, { 3514, 10, -4 }, { 3999, 10, -4 }, { 3999, 10, -4 }, { -2672, 10, -4 }, { 13999, 10, -4 }, { -1072, 10, -3 }, { -61, 10, -3 }, { 13999, 10, -4 }, { 951, 10, -4 }, { 8999, 10, -4 }, { -8053, 10, -4 }, { 8895, 10, -4 }, { -5991, 10, -4 }, { 10957, 10, -4 }, { -13434, 10, -4 }, { -11372, 10, -4 }, { -15334, 10, -4 }, { 17099, 10, -4 }, { -4942, 10, -4 }, { 22939, 10, -4 }, { 8999, 10, -4 }, { -13946, 10, -4 }, { 1351, 10, -3 }, { 1685, 10, -3 }, { -17438, 10, -4 }, { -10093, 10, -4 }, { -5305, 10, -4 } }, style { annotation { 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 12, 12, 14, 16, 17 }, aid2 { 7, 8, 11, 10, 15, 9, 11, 10, 13, 18, 19, 9, 13, 10, 14, 16, 17, 15, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 417, 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371C073A000000000000000000000000000000162C000002C58 0000000000005801FE00001E00100000000C0CC19F043FF0BFCD9800A803B677640082802DB712 A009D9A1B874D88868F2C0DDF1942508689002C8C9A71889809E00000000000000000000000000 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 "1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7, 9,11-pentaen-10-yl)-2-pyridyl]ethanone" }, { 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 "1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7, 9,11-pentaen-10-yl)-2-pyridinyl]ethanone" }, { 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 "1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodec a-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone" }, { 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 "1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7, 9,11-pentaen-10-yl)pyridin-2-yl]ethanone" }, { 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 "1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7, 9,11-pentaen-10-yl)pyridin-2-yl]ethanone" }, { 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 "1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7, 9,11-pentaen-10-yl)-2-pyridyl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H11N5O/c1-9(21)11-6-10(2-4-16-11)14-13-7-18-15 -12(3-5-17-15)20(13)8-19-14/h2-8,17H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MXCWLXZDTUCASD-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 { 19, 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 "277.09635999" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=NC=CC(=C1)C2=C3C=NC4=C(N3C=N2)C=CN4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=NC=CC(=C1)C2=C3C=NC4=C(N3C=N2)C=CN4" }, { 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 { 759, 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 "277.09635999" } }, count { heavy-atom 21, 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 } } }