PC-Compounds ::= { { id { id cid 4563260 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25 }, aid2 { 26, 11, 12, 9, 23, 16, 23, 8, 16, 29, 9, 10, 19, 10, 14, 15, 27, 13, 17, 16, 18, 20, 21, 15, 28, 30, 18, 31, 32, 22, 33, 24, 34, 25, 35, 23, 36, 26, 37, 26, 38 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 66472, 10, -4 }, { 127848, 10, -4 }, { 84268, 10, -4 }, { 14555, 10, -3 }, { 92928, 10, -4 }, { 118909, 10, -4 }, { 101588, 10, -4 }, { 118909, 10, -4 }, { 110249, 10, -4 }, { 59781, 10, -4 }, { 75608, 10, -4 }, { 49836, 10, -4 }, { 101588, 10, -4 }, { 110249, 10, -4 }, { 84268, 10, -4 }, { 64781, 10, -4 }, { 74562, 10, -4 }, { 127848, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 136909, 10, -4 }, { 136909, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 29945, 10, -4 }, { 110249, 10, -4 }, { 96219, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 62259, 10, -4 }, { 7917, 10, -3 }, { 127777, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 142266, 10, -4 }, { 33301, 10, -4 }, { 30368, 10, -4 } }, y { { 3344, 10, -4 }, { 94, 10, -4 }, { -16186, 10, -4 }, { -10839, 10, -4 }, { -1608, 10, -3 }, { 4161, 10, -4 }, { -839, 10, -4 }, { -839, 10, -4 }, { -10839, 10, -4 }, { 4161, 10, -4 }, { 7525, 10, -4 }, { 4161, 10, -4 }, { 648, 10, -3 }, { -10839, 10, -4 }, { -15839, 10, -4 }, { -839, 10, -4 }, { 16186, 10, -4 }, { 14106, 10, -4 }, { 4508, 10, -4 }, { -2656, 10, -4 }, { 1457, 10, -3 }, { -631, 10, -4 }, { -11047, 10, -4 }, { -3701, 10, -4 }, { 13525, 10, -4 }, { 4389, 10, -4 }, { 10361, 10, -4 }, { -13939, 10, -4 }, { 10361, 10, -4 }, { -22039, 10, -4 }, { 2185, 10, -3 }, { 18255, 10, -4 }, { 10707, 10, -4 }, { -7671, 10, -4 }, { 20234, 10, -4 }, { 249, 10, -3 }, { -9365, 10, -4 }, { 18541, 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 { 2, 2, 3, 3, 7, 7, 7, 8, 8, 9, 11, 12, 13, 13, 14, 17, 19, 20, 21, 22, 24, 25 }, aid2 { 11, 12, 9, 23, 9, 10, 19, 10, 14, 15, 17, 18, 20, 21, 15, 18, 22, 24, 25, 23, 26, 26 } } } } } }, 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 { 572, 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 3 }, { 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 '00000371C07A38000400000000000000000000000001200000003060 8000000000000081D000001E02100000000C0E81982030CE82C004408802A5D258028208002527 00088801C66EC80E2632C5B7BF873B28E4D411D8E987B8DFF2EE04400040000800000880008000 100000000000000000'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 "5-(4-chlorophenyl)-N-(2-oxochromen-6-yl)furan-2-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 "5-(4-chlorophenyl)-N-(2-oxo-1-benzopyran-6-yl)-2-furancarb oxamide" }, { 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 "5-(4-chlorophenyl)-N-(2-oxochromen-6-yl)furan-2-car boxamide" }, { 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 "5-(4-chlorophenyl)-N-(2-oxochromen-6-yl)furan-2-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 "5-(4-chlorophenyl)-N-(2-oxidanylidenechromen-6-yl)furan-2- 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 "5-(4-chlorophenyl)-N-(2-ketochromen-6-yl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H12ClNO4/c21-14-4-1-12(2-5-14)16-8-9-18(25-16) 20(24)22-15-6-7-17-13(11-15)3-10-19(23)26-17/h1-11H,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CFIBLWVDSOULEN-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 { 44, 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 "365.0454856" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H12ClNO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "365.8" }, { 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(=CC=C1C2=CC=C(O2)C(=O)NC3=CC4=C(C=C3)OC(=O)C=C4)Cl" }, { 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(=CC=C1C2=CC=C(O2)C(=O)NC3=CC4=C(C=C3)OC(=O)C=C4)Cl" }, { 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 { 685, 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 "365.0454856" } }, count { heavy-atom 26, 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 } } }