PC-Compounds ::= { { id { id cid 6185045 }, 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 }, element { cl, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30 }, aid2 { 27, 15, 16, 12, 31, 46, 31, 32, 47, 32, 9, 12, 13, 11, 11, 12, 14, 19, 18, 21, 15, 33, 20, 17, 22, 25, 26, 23, 34, 36, 37, 38, 22, 35, 24, 39, 40, 27, 31, 27, 41, 29, 42, 30, 43, 29, 30, 32, 44, 45 }, order { single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 14, rtop 33, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 5135, 10, -3 }, { 78864, 10, -4 }, { 68951, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 131301, 10, -4 }, { 122641, 10, -4 }, { 5135, 10, -3 }, { 4326, 10, -3 }, { 5635, 10, -3 }, { 4635, 10, -3 }, { 5944, 10, -3 }, { 5135, 10, -3 }, { 62228, 10, -4 }, { 72173, 10, -4 }, { 88, 10, -1 }, { 9666, 10, -3 }, { 4269, 10, -3 }, { 40472, 10, -4 }, { 77173, 10, -4 }, { 6001, 10, -3 }, { 86955, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 9666, 10, -3 }, { 10532, 10, -3 }, { 5135, 10, -3 }, { 113981, 10, -4 }, { 10532, 10, -3 }, { 113981, 10, -4 }, { 3403, 10, -3 }, { 122641, 10, -4 }, { 59706, 10, -4 }, { 3732, 10, -3 }, { 74651, 10, -4 }, { 45488, 10, -4 }, { 36828, 10, -4 }, { 35456, 10, -4 }, { 6538, 10, -3 }, { 91562, 10, -4 }, { 6538, 10, -3 }, { 91291, 10, -4 }, { 10532, 10, -3 }, { 10532, 10, -3 }, { 11935, 10, -3 }, { 2, 10, 0 }, { 136671, 10, -4 } }, y { { -47899, 10, -4 }, { 21966, 10, -4 }, { -5111, 10, -4 }, { -32899, 10, -4 }, { -47899, 10, -4 }, { 32899, 10, -4 }, { 47899, 10, -4 }, { -7899, 10, -4 }, { -2021, 10, -4 }, { 749, 10, -3 }, { 749, 10, -3 }, { -2021, 10, -4 }, { -17899, 10, -4 }, { 1558, 10, -3 }, { 14535, 10, -4 }, { 17899, 10, -4 }, { 22899, 10, -4 }, { -22899, 10, -4 }, { 1558, 10, -3 }, { 5874, 10, -4 }, { -22899, 10, -4 }, { 7953, 10, -4 }, { -32899, 10, -4 }, { -32899, 10, -4 }, { 32899, 10, -4 }, { 17899, 10, -4 }, { -37899, 10, -4 }, { 32899, 10, -4 }, { 37899, 10, -4 }, { 22899, 10, -4 }, { -37899, 10, -4 }, { 37899, 10, -4 }, { 21244, 10, -4 }, { -19799, 10, -4 }, { 21, 10, -3 }, { 19224, 10, -4 }, { 20596, 10, -4 }, { 11936, 10, -4 }, { -19799, 10, -4 }, { 3805, 10, -4 }, { -35999, 10, -4 }, { 35999, 10, -4 }, { 11699, 10, -4 }, { 44099, 10, -4 }, { 19799, 10, -4 }, { -35999, 10, -4 }, { 35999, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 13, 15, 16, 17, 17, 18, 20, 21, 23, 24, 25, 26, 28, 28 }, aid2 { 15, 16, 18, 21, 20, 22, 25, 26, 23, 22, 24, 27, 27, 29, 30, 29, 30 } } } } } }, 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 { 834, 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 7 }, { 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 2 }, { 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 5 }, { 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 '00000371C07B38000400000000000000000000000001220000003060 0000000000000001D000001E02080800000C0E81982032CC82000640A803A5F25800920C002527 001A8801366ED80C2632C5B79B867928E4CC11C8FD87BCC8F08E40004040000100008000808000 020000000000000000'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-[(4Z)-4-[[5-(4-carboxyphenyl)-2-furyl]methylene]-3-methy l-5-oxo-pyrazol-1-yl]-2-chloro-benzoic acid" }, { 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-[(4Z)-4-[[5-(4-carboxyphenyl)-2-furanyl]methylidene]-3-m ethyl-5-oxo-1-pyrazolyl]-2-chlorobenzoic acid" }, { 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-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylide ne]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid" }, { 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-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-m ethyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid" }, { 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-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-m ethyl-5-oxidanylidene-pyrazol-1-yl]-2-chloranyl-benzoic acid" }, { 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-[(4Z)-4-[[5-(4-carboxyphenyl)-2-furyl]methylene]-5-keto- 3-methyl-2-pyrazolin-1-yl]-2-chloro-benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-6-8-19(24 )18(10-15)23(30)31)11-16-7-9-20(32-16)13-2-4-14(5-3-13)22(28)29/h2-11H,1H3,(H, 28,29)(H,30,31)/b17-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GPVXIJOQCXDNIU-BOPFTXTBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 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 "450.0618639" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H15ClN2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC=C(C=C3)C(=O)O)C4=CC(=C(C= C4)Cl)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=CC=C(C=C3)C(=O)O)C4=CC(=C (C=C4)Cl)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 12, 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 "450.0618639" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }