PC-Compounds ::= { { id { id cid 6615710 }, 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 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 33, 33, 33 }, aid2 { 27, 15, 16, 12, 31, 47, 32, 33, 31, 32, 9, 12, 13, 11, 11, 12, 14, 20, 19, 22, 15, 34, 18, 17, 21, 24, 25, 21, 35, 23, 36, 37, 38, 39, 40, 26, 41, 27, 31, 29, 42, 30, 43, 27, 44, 29, 30, 32, 45, 46, 48, 49, 50 }, order { single, single, single, double, single, single, single, single, double, 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, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 14, rtop 15, rbottom 34, parity any, 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, 48, 49, 50 }, conformers { { x { { 67318, 10, -4 }, { 64347, 10, -4 }, { 84918, 10, -4 }, { 41337, 10, -4 }, { 2866, 10, -3 }, { 49997, 10, -4 }, { 2, 10, 0 }, { 67318, 10, -4 }, { 59227, 10, -4 }, { 72318, 10, -4 }, { 62318, 10, -4 }, { 75408, 10, -4 }, { 67318, 10, -4 }, { 78195, 10, -4 }, { 74128, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 79128, 10, -4 }, { 58657, 10, -4 }, { 5644, 10, -3 }, { 72437, 10, -4 }, { 75978, 10, -4 }, { 58657, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 75978, 10, -4 }, { 67318, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 49997, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 84361, 10, -4 }, { 85294, 10, -4 }, { 53288, 10, -4 }, { 61456, 10, -4 }, { 52795, 10, -4 }, { 51424, 10, -4 }, { 73726, 10, -4 }, { 81347, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 81347, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 35967, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -59819, 10, -4 }, { 14874, 10, -4 }, { -17032, 10, -4 }, { -44819, 10, -4 }, { 54819, 10, -4 }, { -59819, 10, -4 }, { 39819, 10, -4 }, { -19819, 10, -4 }, { -13941, 10, -4 }, { -4431, 10, -4 }, { -4431, 10, -4 }, { -13941, 10, -4 }, { -29819, 10, -4 }, { 3659, 10, -4 }, { 12795, 10, -4 }, { 24819, 10, -4 }, { 29819, 10, -4 }, { 21455, 10, -4 }, { -34819, 10, -4 }, { 3659, 10, -4 }, { 28887, 10, -4 }, { -34819, 10, -4 }, { -44819, 10, -4 }, { 39819, 10, -4 }, { 24819, 10, -4 }, { -44819, 10, -4 }, { -49819, 10, -4 }, { 39819, 10, -4 }, { 44819, 10, -4 }, { 29819, 10, -4 }, { -49819, 10, -4 }, { 44819, 10, -4 }, { 59819, 10, -4 }, { 3011, 10, -4 }, { 22103, 10, -4 }, { -31719, 10, -4 }, { 7304, 10, -4 }, { 8675, 10, -4 }, { 15, 10, -4 }, { 34951, 10, -4 }, { -31719, 10, -4 }, { 42919, 10, -4 }, { 18619, 10, -4 }, { -47919, 10, -4 }, { 51019, 10, -4 }, { 26719, 10, -4 }, { -47919, 10, -4 }, { 65188, 10, -4 }, { 62919, 10, -4 }, { 5445, 10, -3 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 13, 13, 15, 16, 17, 17, 18, 19, 22, 23, 24, 25, 26, 28, 28 }, aid2 { 15, 16, 14, 19, 22, 18, 21, 24, 25, 21, 23, 26, 27, 29, 30, 27, 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 { 85, 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 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 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 6 }, { 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 '00000371E07B38000400000000000000000000000001220000003060 0000000000000001D000001E02080800000C0E81982232CC82000640A803A5F25800920C002527 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 "2-chloro-5-[4-[[5-(4-methoxycarbonylphenyl)-2-furyl]methyl ene]-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 "2021.10.14" }, value sval "2-chloro-5-[4-[[5-(4-methoxycarbonylphenyl)-2-furanyl]meth ylidene]-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 "2021.10.14" }, value sval "2-chloro-5-[4-[[5-(4-methoxycarbonylphenyl)furan-2-yl]meth ylidene]-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 "2021.10.14" }, value sval "2-chloro-5-[4-[[5-(4-methoxycarbonylphenyl)furan-2-yl]meth ylidene]-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 "2021.10.14" }, value sval "2-chloranyl-5-[4-[[5-(4-methoxycarbonylphenyl)furan-2-yl]m ethylidene]-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 "2021.10.14" }, value sval "5-[4-[[5-(4-carbomethoxyphenyl)-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/C24H17ClN2O6/c1-13-18(22(28)27(26-13)16-7-9-20(25 )19(11-16)23(29)30)12-17-8-10-21(33-17)14-3-5-15(6-4-14)24(31)32-2/h3-12H,1-2H 3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BMQXELHGFSGGJK-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 { 42, 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 "464.0775140" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H17ClN2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "464.9" }, { 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)OC)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 "CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC=C(C=C3)C(=O)OC)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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "464.0775140" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }