PC-Compounds ::= { { id { id cid 53058292 }, 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, 50 }, element { o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 21, 26, 17, 7, 9, 11, 8, 14, 16, 17, 38, 8, 12, 13, 18, 28, 29, 13, 15, 17, 14, 15, 30, 31, 20, 32, 19, 33, 34, 35, 36, 37, 21, 22, 39, 40, 41, 23, 24, 42, 25, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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, 50 }, conformers { { x { { 115981, 10, -4 }, { 45961, 10, -4 }, { 63397, 10, -4 }, { 9866, 10, -3 }, { 9866, 10, -3 }, { 54679, 10, -4 }, { 9, 10, 0 }, { 9, 10, 0 }, { 9866, 10, -3 }, { 72, 10, -1 }, { 10732, 10, -3 }, { 8106, 10, -3 }, { 8106, 10, -3 }, { 10732, 10, -3 }, { 72, 10, -1 }, { 46038, 10, -4 }, { 63359, 10, -4 }, { 10732, 10, -3 }, { 37359, 10, -4 }, { 115981, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 45923, 10, -4 }, { 37243, 10, -4 }, { 92554, 10, -4 }, { 9654, 10, -3 }, { 81132, 10, -4 }, { 81132, 10, -4 }, { 66642, 10, -4 }, { 50042, 10, -4 }, { 42071, 10, -4 }, { 10422, 10, -3 }, { 11269, 10, -3 }, { 11042, 10, -3 }, { 54655, 10, -4 }, { 119081, 10, -4 }, { 12135, 10, -3 }, { 112881, 10, -4 }, { 28742, 10, -4 }, { 28617, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 }, { 48021, 10, -4 }, { 52033, 10, -4 }, { 34164, 10, -4 }, { 31862, 10, -4 }, { 40323, 10, -4 } }, y { { -7621, 10, -4 }, { -7312, 10, -4 }, { 22621, 10, -4 }, { -7621, 10, -4 }, { 12379, 10, -4 }, { 7654, 10, -4 }, { -2621, 10, -4 }, { 7379, 10, -4 }, { -17621, 10, -4 }, { 7587, 10, -4 }, { -2621, 10, -4 }, { -7967, 10, -4 }, { 12726, 10, -4 }, { 7379, 10, -4 }, { -2829, 10, -4 }, { 12688, 10, -4 }, { 12621, 10, -4 }, { -22621, 10, -4 }, { 7721, 10, -4 }, { 12379, 10, -4 }, { -2279, 10, -4 }, { 12754, 10, -4 }, { -7246, 10, -4 }, { 7788, 10, -4 }, { -2212, 10, -4 }, { -17312, 10, -4 }, { -22279, 10, -4 }, { -16544, 10, -4 }, { -23447, 10, -4 }, { -14167, 10, -4 }, { 18926, 10, -4 }, { -595, 10, -3 }, { 17422, 10, -4 }, { 17452, 10, -4 }, { -2799, 10, -3 }, { -25721, 10, -4 }, { -17251, 10, -4 }, { 1454, 10, -4 }, { 701, 10, -3 }, { 15479, 10, -4 }, { 17749, 10, -4 }, { 18954, 10, -4 }, { -13446, 10, -4 }, { 10908, 10, -4 }, { -5291, 10, -4 }, { -23146, 10, -4 }, { -16259, 10, -4 }, { -16898, 10, -4 }, { -25358, 10, -4 }, { -2766, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 10, 10, 11, 12, 19, 19, 21, 22, 23, 24 }, aid2 { 7, 11, 8, 14, 8, 12, 13, 13, 15, 14, 15, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 577, 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 80000000000000814000001E00100000000C0CE1980632C683C00400A803257254008208002522 000888811E7CC80C6632C4B59B963928E6C611C8E9879CC9209E08000040000800201000008000 100040000000000000'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 "N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxo-quinoxal ine-6-carboxamide" }, { 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 "N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxo-6-quinox alinecarboxamide" }, { 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 "N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxoqu inoxaline-6-carboxamide" }, { 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 "N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxoquinoxali ne-6-carboxamide" }, { 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 "N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxidanyliden e-quinoxaline-6-carboxamide" }, { 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 "N-(2-ethoxybenzyl)-1-ethyl-2-keto-3-methyl-quinoxaline-6-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23N3O3/c1-4-24-18-11-10-15(12-17(18)23-14(3)2 1(24)26)20(25)22-13-16-8-6-7-9-19(16)27-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NYXJJPKVIZLYFU-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 { 24, 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 "365.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=C(C=C2)C(=O)NCC3=CC=CC=C3OCC)N=C(C1=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=C(C=C2)C(=O)NCC3=CC=CC=C3OCC)N=C(C1=O)C" }, { 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 { 71, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.17394160" } }, count { heavy-atom 27, 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 } } }