PC-Compounds ::= { { id { id cid 15998338 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, o, o, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 8, 8, 9, 10, 10, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 19, 25, 11, 18, 9, 11, 32, 7, 8, 7, 10, 30, 31, 11, 9, 13, 14, 16, 17, 13, 15, 18, 33, 15, 34, 35, 20, 36, 21, 37, 22, 20, 21, 38, 39, 23, 24, 26, 40, 27, 41, 29, 42, 43, 28, 44, 28, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 9866, 10, -3 }, { 9866, 10, -3 }, { 46077, 10, -4 }, { 8134, 10, -3 }, { 8134, 10, -3 }, { 9866, 10, -3 }, { 9, 10, 0 }, { 72679, 10, -4 }, { 72679, 10, -4 }, { 9866, 10, -3 }, { 9, 10, 0 }, { 54679, 10, -4 }, { 6374, 10, -3 }, { 6374, 10, -3 }, { 54679, 10, -4 }, { 10732, 10, -3 }, { 9, 10, 0 }, { 46038, 10, -4 }, { 9866, 10, -3 }, { 10732, 10, -3 }, { 9, 10, 0 }, { 37359, 10, -4 }, { 28718, 10, -4 }, { 3732, 10, -3 }, { 10732, 10, -3 }, { 20038, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 10732, 10, -3 }, { 100781, 10, -4 }, { 104766, 10, -4 }, { 8134, 10, -3 }, { 63812, 10, -4 }, { 63812, 10, -4 }, { 49322, 10, -4 }, { 11269, 10, -3 }, { 84631, 10, -4 }, { 11269, 10, -3 }, { 84631, 10, -4 }, { 28742, 10, -4 }, { 42678, 10, -4 }, { 109441, 10, -4 }, { 113426, 10, -4 }, { 14681, 10, -4 }, { 28617, 10, -4 }, { 14619, 10, -4 }, { 11352, 10, -3 }, { 10732, 10, -3 }, { 10112, 10, -3 } }, y { { 256, 10, -2 }, { -344, 10, -2 }, { -4159, 10, -4 }, { -344, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -44, 10, -2 }, { -294, 10, -2 }, { -19192, 10, -4 }, { -14053, 10, -4 }, { -34747, 10, -4 }, { -29608, 10, -4 }, { 6, 10, -2 }, { 6, 10, -2 }, { -14158, 10, -4 }, { 156, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -19125, 10, -4 }, { -14092, 10, -4 }, { -29125, 10, -4 }, { 306, 10, -2 }, { -19058, 10, -4 }, { -34092, 10, -4 }, { -29058, 10, -4 }, { 406, 10, -2 }, { -20226, 10, -4 }, { -13323, 10, -4 }, { -406, 10, -2 }, { -7854, 10, -4 }, { -40946, 10, -4 }, { -32729, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { 137, 10, -2 }, { 137, 10, -2 }, { -7892, 10, -4 }, { -32246, 10, -4 }, { 24774, 10, -4 }, { 31677, 10, -4 }, { -15938, 10, -4 }, { -40291, 10, -4 }, { -32138, 10, -4 }, { 406, 10, -2 }, { 468, 10, -2 }, { 406, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 8, 8, 9, 10, 10, 12, 12, 14, 16, 17, 19, 19, 22, 22, 23, 24, 26, 27 }, aid2 { 9, 11, 7, 8, 11, 9, 13, 14, 16, 17, 13, 15, 15, 20, 21, 20, 21, 23, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 618, 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 6 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0CA1980232C682C00400A803A57254008208002522 00088801367CC80C6632C4B59B963928E4D411C8E9879CC9E09E28000040000000205000008000 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 "6-benzoyl-3-[(4-ethoxyphenyl)methyl]-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 "6-benzoyl-3-[(4-ethoxyphenyl)methyl]-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 "6-benzoyl-3-[(4-ethoxyphenyl)methyl]-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 "6-benzoyl-3-[(4-ethoxyphenyl)methyl]-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-ethoxyphenyl)methyl]-6-(phenylcarbonyl)-1H-quinoxali n-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 "6-benzoyl-3-(4-ethoxybenzyl)-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/C24H20N2O3/c1-2-29-19-11-8-16(9-12-19)14-22-24(28 )26-20-13-10-18(15-21(20)25-22)23(27)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,2 6,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LJTIRYQOASIPJY-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)CC2=NC3=C(C=CC(=C3)C(=O)C4=CC=CC=C4)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)CC2=NC3=C(C=CC(=C3)C(=O)C4=CC=CC=C4)NC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 678, 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 "384.14739250" } }, count { heavy-atom 29, 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 } } }