PC-Compounds ::= { { id { id cid 21214663 }, 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 }, element { cl, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 30 }, aid2 { 24, 27, 14, 15, 11, 29, 44, 29, 8, 11, 12, 10, 10, 11, 13, 17, 16, 18, 14, 31, 19, 20, 21, 22, 32, 33, 34, 35, 23, 36, 21, 37, 25, 26, 38, 24, 29, 24, 39, 27, 40, 28, 41, 30, 30, 42, 43 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 13, rtop 14, rbottom 31, parity same, 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 }, conformers { { x { { 5135, 10, -3 }, { 30013, 10, -4 }, { 48379, 10, -4 }, { 68951, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4326, 10, -3 }, { 5635, 10, -3 }, { 4635, 10, -3 }, { 5944, 10, -3 }, { 5135, 10, -3 }, { 62228, 10, -4 }, { 58161, 10, -4 }, { 47334, 10, -4 }, { 4269, 10, -3 }, { 40472, 10, -4 }, { 6001, 10, -3 }, { 63161, 10, -4 }, { 38674, 10, -4 }, { 56469, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 38674, 10, -4 }, { 30013, 10, -4 }, { 30013, 10, -4 }, { 21353, 10, -4 }, { 3403, 10, -3 }, { 21353, 10, -4 }, { 68394, 10, -4 }, { 3732, 10, -3 }, { 45488, 10, -4 }, { 36828, 10, -4 }, { 35456, 10, -4 }, { 6538, 10, -3 }, { 69327, 10, -4 }, { 57758, 10, -4 }, { 6538, 10, -3 }, { 44043, 10, -4 }, { 30013, 10, -4 }, { 15984, 10, -4 }, { 15984, 10, -4 }, { 2, 10, 0 } }, y { { -57319, 10, -4 }, { 57319, 10, -4 }, { 17374, 10, -4 }, { -14532, 10, -4 }, { -42319, 10, -4 }, { -57319, 10, -4 }, { -17319, 10, -4 }, { -11441, 10, -4 }, { -1931, 10, -4 }, { -1931, 10, -4 }, { -11441, 10, -4 }, { -27319, 10, -4 }, { 6159, 10, -4 }, { 15295, 10, -4 }, { 27319, 10, -4 }, { -32319, 10, -4 }, { 6159, 10, -4 }, { -32319, 10, -4 }, { 23955, 10, -4 }, { 32319, 10, -4 }, { 31387, 10, -4 }, { -42319, 10, -4 }, { -42319, 10, -4 }, { -47319, 10, -4 }, { 42319, 10, -4 }, { 27319, 10, -4 }, { 47319, 10, -4 }, { 32319, 10, -4 }, { -47319, 10, -4 }, { 42319, 10, -4 }, { 5511, 10, -4 }, { -29219, 10, -4 }, { 9804, 10, -4 }, { 11175, 10, -4 }, { 2515, 10, -4 }, { -29219, 10, -4 }, { 24603, 10, -4 }, { 37451, 10, -4 }, { -45419, 10, -4 }, { 45419, 10, -4 }, { 21119, 10, -4 }, { 29219, 10, -4 }, { 45419, 10, -4 }, { -45419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 12, 14, 15, 16, 18, 19, 20, 20, 22, 23, 25, 26, 27, 28 }, aid2 { 14, 15, 16, 18, 19, 21, 22, 23, 21, 25, 26, 24, 24, 27, 28, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 757, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371C07B39000400000000000000000000000001220000003060 0000000000000001D000001F02080800000C0E81982832CC82000640A803A5F25800920C002527 001A8801366ED80C2632C5B79B867928E4CC11C8FD87BCC8F08E00004040000100000000808000 020000000000000000'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 "2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)-2-furyl]methylene] -3-methyl-5-oxo-pyrazol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)-2-furanyl]methylid ene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid" }, { 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 "2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)furan-2-yl]m ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid" }, { 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 "2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)furan-2-yl]methylid ene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid" }, { 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 "2-chloranyl-5-[(4E)-4-[[5-(3-fluorophenyl)furan-2-yl]methy lidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid" }, { 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 "2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)-2-furyl]methylene] -5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H14ClFN2O4/c1-12-17(11-16-6-8-20(30-16)13-3-2- 4-14(24)9-13)21(27)26(25-12)15-5-7-19(23)18(10-15)22(28)29/h2-11H,1H3,(H,28,29 )/b17-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GLCRQTOXLCLKML-GZTJUZNOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "424.0626128" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H14ClFN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC(=CC=C3)F)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 "2021.05.07" }, value sval "CC\1=NN(C(=O)/C1=C/C2=CC=C(O2)C3=CC(=CC=C3)F)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 "2021.05.07" }, value fval { 831, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.0626128" } }, count { heavy-atom 30, 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 } } }