PC-Compounds ::= { { id { id cid 1748303 }, 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, 51, 52, 53, 54 }, element { s, o, 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, c, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 10, 11, 7, 20, 17, 28, 15, 17, 10, 15, 33, 16, 9, 11, 12, 10, 17, 14, 18, 19, 15, 16, 20, 34, 35, 36, 21, 22, 37, 23, 38, 24, 26, 27, 25, 39, 25, 40, 41, 42, 43, 44, 29, 45, 30, 46, 32, 47, 48, 31, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 32601, 10, -4 }, { 55289, 10, -4 }, { 62633, 10, -4 }, { 34466, 10, -4 }, { 57281, 10, -4 }, { 48479, 10, -4 }, { 63379, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 50289, 10, -4 }, { 2, 10, 0 }, { 44411, 10, -4 }, { 60289, 10, -4 }, { 55202, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 47199, 10, -4 }, { 66167, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37688, 10, -4 }, { 37601, 10, -4 }, { 76112, 10, -4 }, { 621, 10, -2 }, { 72144, 10, -4 }, { 8199, 10, -3 }, { 67977, 10, -4 }, { 77923, 10, -4 }, { 74223, 10, -4 }, { 54645, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 39604, 10, -4 }, { 31792, 10, -4 }, { 35772, 10, -4 }, { 37601, 10, -4 }, { 78634, 10, -4 }, { 55934, 10, -4 }, { 7834, 10, -3 }, { 73006, 10, -4 }, { 88156, 10, -4 }, { 65456, 10, -4 }, { 81567, 10, -4 }, { 68158, 10, -4 }, { 75512, 10, -4 }, { 80287, 10, -4 } }, y { { 2342, 10, -4 }, { 43046, 10, -4 }, { -3567, 10, -4 }, { 20613, 10, -4 }, { -2004, 10, -3 }, { 10432, 10, -4 }, { 37168, 10, -4 }, { -13046, 10, -4 }, { -7168, 10, -4 }, { 2342, 10, -4 }, { -7168, 10, -4 }, { -23046, 10, -4 }, { 27658, 10, -4 }, { -10259, 10, -4 }, { 19568, 10, -4 }, { 27658, 10, -4 }, { -10259, 10, -4 }, { -28046, 10, -4 }, { -28046, 10, -4 }, { 37168, 10, -4 }, { 19568, 10, -4 }, { -38046, 10, -4 }, { -38046, 10, -4 }, { 40259, 10, -4 }, { -43046, 10, -4 }, { 20613, 10, -4 }, { 10432, 10, -4 }, { -6657, 10, -4 }, { 12523, 10, -4 }, { 2342, 10, -4 }, { 3387, 10, -4 }, { -16439, 10, -4 }, { 9784, 10, -4 }, { -4362, 10, -4 }, { -12174, 10, -4 }, { -16155, 10, -4 }, { -24946, 10, -4 }, { -24946, 10, -4 }, { -41146, 10, -4 }, { -41146, 10, -4 }, { 46155, 10, -4 }, { 42175, 10, -4 }, { 34362, 10, -4 }, { -49246, 10, -4 }, { 26277, 10, -4 }, { 9784, 10, -4 }, { -6441, 10, -4 }, { -518, 10, -4 }, { 13171, 10, -4 }, { -3322, 10, -4 }, { -1629, 10, -4 }, { -17728, 10, -4 }, { -22504, 10, -4 }, { -1515, 10, -3 } }, 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, 2, 2, 7, 8, 8, 9, 12, 12, 13, 13, 18, 19, 21, 21, 22, 23, 26, 27, 29, 30 }, aid2 { 10, 11, 7, 20, 16, 9, 11, 10, 18, 19, 16, 20, 22, 23, 26, 27, 25, 25, 29, 30, 31, 31 } } } } } }, 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 { 65, 10, 1 } }, { 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 6 }, { 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 7 }, { 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 '00000371E07B38004000000000000000000000000001624000003060 0000000000000001F400001E04140000000C0CA1DE02328D92D00408AD03A5F25A008300806528 19289831244CDA0826BEE8F59B8631C866E419E8E94798C8E08E80000000000000000000000000 000000000000000000'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 "ethyl 5-methyl-2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-4-phenyl-thiophene -3-carboxylate" }, { 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 "5-methyl-2-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]am ino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester" }, { 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 "ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophen e-3-carboxylate" }, { 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 "ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophen e-3-carboxylate" }, { 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 "ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-4-phenyl-thioph ene-3-carboxylate" }, { 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 "5-methyl-2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino] -4-phenyl-thiophene-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H22N2O4S/c1-4-30-25(29)21-20(17-11-7-5-8-12-17 )16(3)32-24(21)26-23(28)19-15(2)31-27-22(19)18-13-9-6-10-14-18/h5-14H,4H2,1-3H 3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JHWIGFNRLAPJKR-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 { 61, 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 "446.13002836" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H22N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C3=C(ON=C3C4=CC=CC= C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C3=C(ON=C3C4=CC=CC= C4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 11, 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 "446.13002836" } }, count { heavy-atom 32, 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 } } }