PC-Compounds ::= { { id { id cid 901348 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 6, 8, 9, 7, 10, 21, 5, 8, 9, 7, 12, 13, 10, 11, 16, 17, 14, 22, 15, 23, 15, 24, 25, 18, 26, 19, 27, 20, 28, 20, 29, 30 }, order { double, single, single, single, single, single, single, single, double, double, single, double, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 54121, 10, -4 }, { 4546, 10, -3 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 54121, 10, -4 }, { 62781, 10, -4 }, { 4546, 10, -3 }, { 35998, 10, -4 }, { 54121, 10, -4 }, { 32892, 10, -4 }, { 5396, 10, -3 }, { 71881, 10, -4 }, { 62941, 10, -4 }, { 71961, 10, -4 }, { 3957, 10, -3 }, { 23107, 10, -4 }, { 36464, 10, -4 }, { 2, 10, 0 }, { 26678, 10, -4 }, { 6815, 10, -3 }, { 48555, 10, -4 }, { 77214, 10, -4 }, { 62917, 10, -4 }, { 77343, 10, -4 }, { 45637, 10, -4 }, { 18966, 10, -4 }, { 40604, 10, -4 }, { 13933, 10, -4 }, { 24752, 10, -4 } }, y { { -28282, 10, -4 }, { -3281, 10, -4 }, { -13282, 10, -4 }, { -16329, 10, -4 }, { -8281, 10, -4 }, { 1719, 10, -4 }, { -3281, 10, -4 }, { -13282, 10, -4 }, { -234, 10, -4 }, { -18282, 10, -4 }, { 9271, 10, -4 }, { 12134, 10, -4 }, { 1787, 10, -4 }, { 17411, 10, -4 }, { 12203, 10, -4 }, { 16714, 10, -4 }, { 11333, 10, -4 }, { 26219, 10, -4 }, { 20838, 10, -4 }, { 28282, 10, -4 }, { -16382, 10, -4 }, { 15171, 10, -4 }, { -1375, 10, -4 }, { 23611, 10, -4 }, { 15282, 10, -4 }, { 15436, 10, -4 }, { 6719, 10, -4 }, { 30834, 10, -4 }, { 22117, 10, -4 }, { 34175, 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 }, aid1 { 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 11, 11, 12, 13, 14, 16, 17, 18, 19 }, aid2 { 6, 8, 9, 7, 10, 5, 8, 9, 7, 12, 13, 10, 16, 17, 14, 15, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 382, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C073A0000000000000000000000000000001600000003C60 80000000000058B1D000001E00180000000C08819B0031D087CC1000AA022772740092802B2302 A01D8820A074988868A2C099B1942008609C02C8C8271080000E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-phenyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-phenyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-phenyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-phenyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-phenyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-phenyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10N4O/c20-15-14-18-17-13(10-6-2-1-3-7-10)19(1 4)12-9-5-4-8-11(12)16-15/h1-9H,(H,16,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WNTCOOOGTSGZLG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "262.08546096" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H10N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "262.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NN=C3N2C4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NN=C3N2C4=CC=CC=C4NC3=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 598, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "262.08546096" } }, 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 -1 } } }