PC-Compounds ::= { { id { id cid 53058389 }, 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 { s, 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, c, c, h, 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, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 29, 10, 18, 7, 8, 10, 9, 15, 17, 18, 39, 9, 11, 14, 30, 31, 13, 15, 16, 32, 13, 16, 18, 33, 20, 21, 22, 34, 19, 35, 36, 23, 37, 38, 24, 40, 25, 41, 42, 43, 44, 27, 26, 45, 26, 46, 47, 28, 48, 29, 49, 50 }, order { single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 26663, 10, -4 }, { 123076, 10, -4 }, { 70493, 10, -4 }, { 105756, 10, -4 }, { 105756, 10, -4 }, { 61775, 10, -4 }, { 97095, 10, -4 }, { 105756, 10, -4 }, { 97095, 10, -4 }, { 114416, 10, -4 }, { 88156, 10, -4 }, { 79095, 10, -4 }, { 88156, 10, -4 }, { 114416, 10, -4 }, { 114416, 10, -4 }, { 79095, 10, -4 }, { 53134, 10, -4 }, { 70454, 10, -4 }, { 44455, 10, -4 }, { 114416, 10, -4 }, { 123076, 10, -4 }, { 123076, 10, -4 }, { 35814, 10, -4 }, { 123076, 10, -4 }, { 131736, 10, -4 }, { 131736, 10, -4 }, { 34807, 10, -4 }, { 25033, 10, -4 }, { 2, 10, 0 }, { 9965, 10, -3 }, { 103635, 10, -4 }, { 88228, 10, -4 }, { 88228, 10, -4 }, { 73738, 10, -4 }, { 57138, 10, -4 }, { 49167, 10, -4 }, { 40451, 10, -4 }, { 48422, 10, -4 }, { 61751, 10, -4 }, { 109047, 10, -4 }, { 123076, 10, -4 }, { 126176, 10, -4 }, { 128446, 10, -4 }, { 119976, 10, -4 }, { 123076, 10, -4 }, { 137106, 10, -4 }, { 137106, 10, -4 }, { 3943, 10, -3 }, { 22533, 10, -4 }, { 13832, 10, -4 } }, y { { 15122, 10, -4 }, { -122, 10, -3 }, { 29021, 10, -4 }, { -122, 10, -3 }, { 1878, 10, -3 }, { 14054, 10, -4 }, { 378, 10, -3 }, { -1122, 10, -3 }, { 1378, 10, -3 }, { 378, 10, -3 }, { -1567, 10, -4 }, { 13988, 10, -4 }, { 19126, 10, -4 }, { -1622, 10, -3 }, { 1378, 10, -3 }, { 3571, 10, -4 }, { 19088, 10, -4 }, { 19021, 10, -4 }, { 14121, 10, -4 }, { -26221, 10, -4 }, { -1122, 10, -3 }, { 1878, 10, -3 }, { 19154, 10, -4 }, { -31221, 10, -4 }, { -1622, 10, -3 }, { -26221, 10, -4 }, { 29104, 10, -4 }, { 31221, 10, -4 }, { 2258, 10, -3 }, { -10144, 10, -4 }, { -17047, 10, -4 }, { -7767, 10, -4 }, { 25326, 10, -4 }, { 451, 10, -4 }, { 23822, 10, -4 }, { 23853, 10, -4 }, { 9387, 10, -4 }, { 9356, 10, -4 }, { 7854, 10, -4 }, { -2932, 10, -3 }, { -502, 10, -3 }, { 1341, 10, -3 }, { 2188, 10, -3 }, { 24149, 10, -4 }, { -3742, 10, -3 }, { -1312, 10, -3 }, { -2932, 10, -3 }, { 33234, 10, -4 }, { 36894, 10, -4 }, { 21955, 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, 4, 4, 5, 5, 7, 7, 9, 10, 11, 12, 12, 14, 14, 20, 21, 23, 24, 25, 27, 28 }, aid2 { 23, 29, 7, 10, 9, 15, 9, 11, 13, 15, 16, 13, 16, 20, 21, 24, 25, 27, 26, 26, 28, 29 } } } } } }, 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 { 632, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C08C5D804B2C183C00008AC0325725400830080250A 104888991874C8086032E09591942108609600E8C9871C89009E08000040000000201000008000 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 "1-benzyl-3-methyl-2-oxo-N-[2-(2-thienyl)ethyl]quinoxaline- 6-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-methyl-2-oxo-1-(phenylmethyl)-N-(2-thiophen-2-ylethyl)-6 -quinoxalinecarboxamide" }, { 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 "1-benzyl-3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)qui noxaline-6-carboxamide" }, { 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 "1-benzyl-3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)quinoxalin e-6-carboxamide" }, { 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 "3-methyl-2-oxidanylidene-1-(phenylmethyl)-N-(2-thiophen-2- ylethyl)quinoxaline-6-carboxamide" }, { 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 "1-benzyl-2-keto-3-methyl-N-[2-(2-thienyl)ethyl]quinoxaline -6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H21N3O2S/c1-16-23(28)26(15-17-6-3-2-4-7-17)21- 10-9-18(14-20(21)25-16)22(27)24-12-11-19-8-5-13-29-19/h2-10,13-14H,11-12,15H2, 1H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XFCNAZHXUKHSOE-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 { 33, 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 "403.13544809" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H21N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)N(C1=O)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)N(C1=O)CC4=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 "2021.10.14" }, value fval { 9, 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 "403.13544809" } }, 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 } } }