PC-Compounds ::= { { id { id cid 21083655 }, 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 { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 15, 20, 12, 5, 12, 23, 6, 11, 6, 9, 10, 8, 9, 13, 10, 14, 21, 22, 12, 15, 16, 24, 17, 25, 18, 17, 26, 27, 19, 28, 20, 29, 30 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 91113, 10, -4 }, { 81962, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82968, 10, -4 }, { 92742, 10, -4 }, { 97775, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 78345, 10, -4 }, { 95242, 10, -4 }, { 103944, 10, -4 } }, y { { -3329, 10, -4 }, { 13122, 10, -4 }, { 13227, 10, -4 }, { -7466, 10, -4 }, { 7881, 10, -4 }, { -2119, 10, -4 }, { 7881, 10, -4 }, { -2119, 10, -4 }, { 12881, 10, -4 }, { -7119, 10, -4 }, { -2328, 10, -4 }, { 8089, 10, -4 }, { 13227, 10, -4 }, { -7466, 10, -4 }, { -7361, 10, -4 }, { 8089, 10, -4 }, { -2328, 10, -4 }, { -1731, 10, -3 }, { -19427, 10, -4 }, { -10786, 10, -4 }, { 19081, 10, -4 }, { -13319, 10, -4 }, { 19427, 10, -4 }, { 19427, 10, -4 }, { -13666, 10, -4 }, { 11209, 10, -4 }, { -5448, 10, -4 }, { -21441, 10, -4 }, { -251, 10, -2 }, { -10162, 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 { 1, 1, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 11, 13, 14, 15, 16, 18, 19 }, aid2 { 15, 20, 5, 12, 6, 11, 6, 9, 10, 8, 9, 13, 10, 14, 12, 16, 17, 18, 17, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 436, 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 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 "2021.05.07" }, value binary '00000371C07B20004000000000000000000000000001200000003060 80000000000000C1D400001E04100000000C0885D800B0C1C2C00008AC0325725400830080210A 104888192074980860B2E09591942008609400E8C8071888800E88000040001000201000008000 200040000000000000'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-(2-thienyl)-1H-benzo[g]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-thiophen-2-yl-1H-benzo[g]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-thiophen-2-yl-1H-benzo[g]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-thiophen-2-yl-1H-benzo[g]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-thiophen-2-yl-1H-benzo[g]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-(2-thienyl)-1H-benzo[g]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/C16H10N2OS/c19-16-15(14-6-3-7-20-14)17-12-8-10-4- 1-2-5-11(10)9-13(12)18-16/h1-9H,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZJYSAAMPMFZLMI-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 { 36, 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 "278.05138412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC=CS4" }, { 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 "278.05138412" } }, 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 } } }