PC-Compounds ::= { { id { id cid 54718830 }, 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 }, element { cl, cl, f, f, f, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 28, 28, 28 }, aid2 { 15, 21, 18, 25, 25, 19, 23, 16, 25, 24, 38, 27, 28, 27, 12, 16, 22, 13, 14, 15, 17, 18, 16, 19, 29, 20, 21, 21, 30, 31, 32, 33, 24, 34, 35, 26, 36, 27, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 8, lbottom 23, right 26, rtop 27, rbottom 37, 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 }, conformers { { x { { 2, 10, 0 }, { 37601, 10, -4 }, { 2028, 10, -3 }, { 24912, 10, -4 }, { 40736, 10, -4 }, { 54921, 10, -4 }, { 26723, 10, -4 }, { 72242, 10, -4 }, { 98222, 10, -4 }, { 89562, 10, -4 }, { 42601, 10, -4 }, { 45691, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 29511, 10, -4 }, { 32601, 10, -4 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 48479, 10, -4 }, { 63582, 10, -4 }, { 72242, 10, -4 }, { 3079, 10, -3 }, { 80902, 10, -4 }, { 89562, 10, -4 }, { 106883, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 53494, 10, -4 }, { 52123, 10, -4 }, { 43463, 10, -4 }, { 67567, 10, -4 }, { 59596, 10, -4 }, { 24624, 10, -4 }, { 80902, 10, -4 }, { 77611, 10, -4 }, { 103783, 10, -4 }, { 112252, 10, -4 }, { 109983, 10, -4 } }, y { { 3986, 10, -4 }, { -38802, 10, -4 }, { -8802, 10, -4 }, { 41902, 10, -4 }, { 34857, 10, -4 }, { -28802, 10, -4 }, { 24676, 10, -4 }, { -38802, 10, -4 }, { -23802, 10, -4 }, { -38802, 10, -4 }, { 16586, 10, -4 }, { 7076, 10, -4 }, { 1198, 10, -4 }, { -8802, 10, -4 }, { 7076, 10, -4 }, { 16586, 10, -4 }, { -13802, 10, -4 }, { -13802, 10, -4 }, { -23802, 10, -4 }, { -23802, 10, -4 }, { -28802, 10, -4 }, { 24676, 10, -4 }, { -23802, 10, -4 }, { -28802, 10, -4 }, { 33812, 10, -4 }, { -23802, 10, -4 }, { -28802, 10, -4 }, { -28802, 10, -4 }, { -10702, 10, -4 }, { -26902, 10, -4 }, { 21032, 10, -4 }, { 29692, 10, -4 }, { 28321, 10, -4 }, { -19053, 10, -4 }, { -19053, 10, -4 }, { 33164, 10, -4 }, { -17602, 10, -4 }, { -41902, 10, -4 }, { -34172, 10, -4 }, { -31902, 10, -4 }, { -23433, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 14, 14, 15, 17, 18, 19, 20 }, aid2 { 12, 16, 13, 15, 17, 18, 16, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 9 }, { 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 8 }, { 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 '00000371C07B39800600000000000000000000000001600000003000 0000000000000001C000001F02080800000C0EA19E3E328E92080600AA0324F24C00920C0021A5 4010D8202E4FD80D26A3C5F3DBC6BC28E6C8194BE907B0C0B00E04000100000008000800020000 001000000000000000'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 "methyl (Z)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluo ro-phenoxy]-3-hydroxy-but-2-enoate" }, { 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 "(Z)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3 -pyrazolyl]-4-fluorophenoxy]-3-hydroxy-2-butenoic acid methyl ester" }, { 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 "methyl (Z)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]- 4-fluorophenoxy]-3-hydroxybut-2-enoate" }, { 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 "methyl (Z)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluor ophenoxy]-3-hydroxybut-2-enoate" }, { 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 "methyl (Z)-4-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chlo ranyl-4-fluoranyl-phenoxy]-3-oxidanyl-but-2-enoate" }, { 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 "(Z)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-p yrazol-3-yl]-4-fluoro-phenoxy]-3-hydroxy-but-2-enoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13Cl2F3N2O5/c1-23-15(28-16(20)21)13(18)14(22- 23)8-4-11(9(17)5-10(8)19)27-6-7(24)3-12(25)26-2/h3-5,16,24H,6H2,1-2H3/b7-3-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FXXJFPFEXZTWOO-CLTKARDFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "440.0153614" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13Cl2F3N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=CC(=O)OC)O)Cl)OC(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OC/C(=C/C(=O)OC)/O)Cl)OC(F )F" }, { 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 { 828, 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 "440.0153614" } }, count { heavy-atom 28, 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 } } }