PC-Compounds ::= { { id { id cid 21083669 }, 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, 38, 39, 40 }, element { s, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 24, 15, 10, 15, 32, 8, 14, 6, 7, 25, 26, 9, 11, 12, 27, 28, 9, 10, 29, 13, 13, 30, 16, 17, 31, 15, 18, 19, 33, 20, 34, 22, 21, 35, 21, 36, 37, 23, 38, 24, 39, 40 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, 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, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 108308, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 54641, 10, -4 }, { 63282, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 72342, 10, -4 }, { 81282, 10, -4 }, { 63282, 10, -4 }, { 3732, 10, -3 }, { 72342, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 107263, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 116398, 10, -4 }, { 123089, 10, -4 }, { 118089, 10, -4 }, { 58644, 10, -4 }, { 50674, 10, -4 }, { 41958, 10, -4 }, { 49928, 10, -4 }, { 72414, 10, -4 }, { 57924, 10, -4 }, { 72414, 10, -4 }, { 89942, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 117687, 10, -4 }, { 129255, 10, -4 }, { 120611, 10, -4 } }, y { { 15374, 10, -4 }, { -14571, 10, -4 }, { -14571, 10, -4 }, { 5429, 10, -4 }, { 5671, 10, -4 }, { 637, 10, -4 }, { 704, 10, -4 }, { 429, 10, -4 }, { 5776, 10, -4 }, { -9571, 10, -4 }, { -9779, 10, -4 }, { 5738, 10, -4 }, { -14917, 10, -4 }, { 429, 10, -4 }, { -9571, 10, -4 }, { 15737, 10, -4 }, { 771, 10, -4 }, { 5429, 10, -4 }, { 20771, 10, -4 }, { 5804, 10, -4 }, { 15804, 10, -4 }, { 1362, 10, -4 }, { 8793, 10, -4 }, { 17454, 10, -4 }, { 10405, 10, -4 }, { 10436, 10, -4 }, { -403, 10, -3 }, { -4061, 10, -4 }, { 11975, 10, -4 }, { -129, 10, -2 }, { -21117, 10, -4 }, { -20771, 10, -4 }, { 18817, 10, -4 }, { -5429, 10, -4 }, { 26971, 10, -4 }, { 2725, 10, -4 }, { 18925, 10, -4 }, { -4703, 10, -4 }, { 8145, 10, -4 }, { 23118, 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, 6, 6, 8, 8, 10, 11, 12, 12, 14, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 18, 24, 10, 15, 8, 14, 9, 11, 9, 10, 13, 13, 16, 17, 15, 19, 20, 22, 21, 21, 23, 24 } } } } } }, 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 { 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 "2021.10.14" }, 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 4 }, { 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 '00000371E07B20004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C0885D800B0C182C00008AC0325725400830080210A 104888192074980860B2E09591942008609400E8C8071888C00E08000040000000201000008000 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 "6-(2-phenylethyl)-3-(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 "2021.10.14" }, value sval "6-(2-phenylethyl)-3-thiophen-2-yl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-phenylethyl)-3-thiophen-2-yl-1H-quinoxalin-2-o ne" }, { 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 "6-(2-phenylethyl)-3-thiophen-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 "2021.10.14" }, value sval "6-(2-phenylethyl)-3-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 "2021.10.14" }, value sval "6-phenethyl-3-(2-thienyl)-1H-quinoxalin-2-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/C20H16N2OS/c23-20-19(18-7-4-12-24-18)21-17-13-15( 10-11-16(17)22-20)9-8-14-5-2-1-3-6-14/h1-7,10-13H,8-9H2,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XQMMZCTUZVJYBT-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 { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.09833431" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.4" }, { 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)CCC2=CC3=C(C=C2)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 "2021.10.14" }, value sval "C1=CC=C(C=C1)CCC2=CC3=C(C=C2)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 "2021.10.14" }, value fval { 697, 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 "332.09833431" } }, count { heavy-atom 24, 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 } } }