PC-Compounds ::= { { id { id cid 3981198 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 5, 7, 13, 11, 13, 28, 8, 12, 6, 10, 9, 14, 8, 9, 13, 24, 15, 16, 12, 17, 18, 25, 26, 27, 21, 30, 22, 31, 19, 29, 20, 32, 20, 33, 34, 23, 35, 23, 36, 37 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 65026, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 74808, 10, -4 }, { 79808, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 73116, 10, -4 }, { 78875, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 89753, 10, -4 }, { 8882, 10, -3 }, { 72997, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92888, 10, -4 }, { 77064, 10, -4 }, { 8701, 10, -3 }, { 74405, 10, -4 }, { 89105, 10, -4 }, { 95919, 10, -4 }, { 90401, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 92464, 10, -4 }, { 66831, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 99054, 10, -4 }, { 7342, 10, -3 }, { 89532, 10, -4 } }, y { { 333, 10, -3 }, { -26615, 10, -4 }, { -26615, 10, -4 }, { -6615, 10, -4 }, { 5409, 10, -4 }, { -3251, 10, -4 }, { -6615, 10, -4 }, { -11615, 10, -4 }, { -10683, 10, -4 }, { 14544, 10, -4 }, { -21615, 10, -4 }, { -11615, 10, -4 }, { -21615, 10, -4 }, { -4297, 10, -4 }, { 1559, 10, -3 }, { 22635, 10, -4 }, { -26962, 10, -4 }, { -6269, 10, -4 }, { -21824, 10, -4 }, { -11407, 10, -4 }, { 24725, 10, -4 }, { 3177, 10, -3 }, { 32815, 10, -4 }, { -16747, 10, -4 }, { -10463, 10, -4 }, { -4945, 10, -4 }, { 1869, 10, -4 }, { -32815, 10, -4 }, { -33162, 10, -4 }, { 10574, 10, -4 }, { 21987, 10, -4 }, { -69, 10, -4 }, { -24944, 10, -4 }, { -8287, 10, -4 }, { 25373, 10, -4 }, { 36786, 10, -4 }, { 38479, 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 { 1, 1, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 11, 11, 12, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 5, 7, 11, 13, 8, 12, 6, 9, 9, 13, 15, 16, 12, 17, 18, 21, 22, 19, 20, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 486, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371C07B20004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C0881D80032C182C00008AC0325725400830080210A 104888192074980860B2E09591942008609400E8C8071888C08E00000000000000200000000000 000040000000000000'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-(4-methyl-5-phenyl-2-thienyl)-1H-quinoxalin-2-one" }, { 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-(4-methyl-5-phenyl-2-thiophenyl)-1H-quinoxalin-2-one" }, { 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-(4-methyl-5-phenylthiophen-2-yl)-1H-quinoxalin-2- one" }, { 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-(4-methyl-5-phenylthiophen-2-yl)-1H-quinoxalin-2-one" }, { 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-(4-methyl-5-phenyl-thiophen-2-yl)-1H-quinoxalin-2-one" }, { 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-(4-methyl-5-phenyl-2-thienyl)-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14N2OS/c1-12-11-16(23-18(12)13-7-3-2-4-8-13)1 7-19(22)21-15-10-6-5-9-14(15)20-17/h2-11H,1H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWZXEMZWTGFPRF-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 { 44, 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 "318.08268425" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1)C2=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1)C2=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4" }, { 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 { 697, 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 "318.08268425" } }, count { heavy-atom 23, 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 } } }