PC-Compounds ::= { { id { id cid 6524782 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 23 }, aid2 { 19, 17, 23, 11, 21, 34, 21, 7, 9, 11, 10, 10, 11, 12, 13, 14, 15, 17, 24, 16, 25, 18, 26, 27, 28, 29, 19, 21, 20, 19, 30, 22, 31, 23, 32, 33 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 12, rtop 17, rbottom 24, 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 }, conformers { { x { { 5135, 10, -3 }, { 48379, 10, -4 }, { 68951, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4326, 10, -3 }, { 5635, 10, -3 }, { 5135, 10, -3 }, { 4635, 10, -3 }, { 5944, 10, -3 }, { 62228, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 40472, 10, -4 }, { 4269, 10, -3 }, { 58161, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 63161, 10, -4 }, { 3403, 10, -3 }, { 56469, 10, -4 }, { 47334, 10, -4 }, { 68394, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 45488, 10, -4 }, { 36828, 10, -4 }, { 35456, 10, -4 }, { 6538, 10, -3 }, { 69327, 10, -4 }, { 57758, 10, -4 }, { 41964, 10, -4 }, { 2, 10, 0 } }, y { { -44353, 10, -4 }, { 3034, 10, -3 }, { -1565, 10, -4 }, { -29353, 10, -4 }, { -44353, 10, -4 }, { -4353, 10, -4 }, { 1525, 10, -4 }, { 11036, 10, -4 }, { -14353, 10, -4 }, { 11036, 10, -4 }, { 1525, 10, -4 }, { 19126, 10, -4 }, { -19353, 10, -4 }, { -19353, 10, -4 }, { 19126, 10, -4 }, { -29353, 10, -4 }, { 28261, 10, -4 }, { -29353, 10, -4 }, { -34353, 10, -4 }, { 36921, 10, -4 }, { -34353, 10, -4 }, { 44353, 10, -4 }, { 40286, 10, -4 }, { 18478, 10, -4 }, { -16253, 10, -4 }, { -16253, 10, -4 }, { 2277, 10, -3 }, { 24142, 10, -4 }, { 15481, 10, -4 }, { -32453, 10, -4 }, { 3757, 10, -3 }, { 50417, 10, -4 }, { 43386, 10, -4 }, { -32453, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 13, 14, 16, 17, 18, 20, 22 }, aid2 { 17, 23, 13, 14, 16, 18, 19, 20, 19, 22, 23 } } } } } }, 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 { 574, 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371C07B38000400000000000000000000000001220000003000 0000000000000001C000001E02080800000C0EA1982232CC82000640A803ADF2D800920C002527 001A8801366ED80C2632C5B79B867928E4CC11C8FD87BCC8208E00004040000100000000808000 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-(2-furylmethylene)-3-methyl-5-oxo-pyraz ol-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-(2-furanylmethylidene)-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-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-3-methyl-5-oxop yrazol-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-(furan-2-ylmethylidene)-3-methyl-5-o xidanylidene-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-(2-furfurylidene)-5-keto-3-methyl-2-pyr azolin-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/C16H11ClN2O4/c1-9-12(8-11-3-2-6-23-11)15(20)19(18 -9)10-4-5-14(17)13(7-10)16(21)22/h2-8H,1H3,(H,21,22)/b12-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MTLSFNWXJWBOOF-XYOKQWHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "330.0407345" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11ClN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.72" }, { 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=CO2)C3=CC(=C(C=C3)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=CO2)C3=CC(=C(C=C3)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 "330.0407345" } }, count { heavy-atom 23, 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 } } }