PC-Compounds ::= { { id { id cid 11714328 }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, element { cl, cl, cl, cl, f, f, f, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 19, 25, 33, 37, 22, 28, 28, 20, 28, 23, 27, 29, 30, 31, 38, 29, 39, 58, 39, 16, 20, 26, 17, 18, 19, 21, 22, 20, 23, 40, 24, 25, 25, 41, 42, 43, 44, 29, 45, 46, 47, 32, 48, 49, 33, 34, 51, 52, 53, 35, 36, 50, 37, 54, 37, 55, 39, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 0, 10, 0 }, { 17601, 10, -4 }, { 24475, 10, -4 }, { 41796, 10, -4 }, { 28, 10, -3 }, { 4912, 10, -4 }, { 20736, 10, -4 }, { 6723, 10, -4 }, { 34921, 10, -4 }, { 60902, 10, -4 }, { 41796, 10, -4 }, { 52242, 10, -4 }, { 59116, 10, -4 }, { 41796, 10, -4 }, { 22601, 10, -4 }, { 25691, 10, -4 }, { 17601, 10, -4 }, { 17601, 10, -4 }, { 9511, 10, -4 }, { 12601, 10, -4 }, { 26261, 10, -4 }, { 894, 10, -3 }, { 26261, 10, -4 }, { 894, 10, -3 }, { 17601, 10, -4 }, { 28479, 10, -4 }, { 43582, 10, -4 }, { 1079, 10, -3 }, { 52242, 10, -4 }, { 69562, 10, -4 }, { 41796, 10, -4 }, { 78222, 10, -4 }, { 33136, 10, -4 }, { 50456, 10, -4 }, { 33136, 10, -4 }, { 50456, 10, -4 }, { 41796, 10, -4 }, { 50456, 10, -4 }, { 50456, 10, -4 }, { 3163, 10, -3 }, { 3571, 10, -4 }, { 33494, 10, -4 }, { 32123, 10, -4 }, { 23463, 10, -4 }, { 47567, 10, -4 }, { 39596, 10, -4 }, { 4624, 10, -4 }, { 65577, 10, -4 }, { 73548, 10, -4 }, { 55826, 10, -4 }, { 81323, 10, -4 }, { 83592, 10, -4 }, { 75122, 10, -4 }, { 27766, 10, -4 }, { 55826, 10, -4 }, { 52577, 10, -4 }, { 56562, 10, -4 }, { 59116, 10, -4 } }, y { { 42788, 10, -4 }, { 0, 10, 0 }, { 130704, 10, -4 }, { 100704, 10, -4 }, { 3, 10, 0 }, { 80704, 10, -4 }, { 73659, 10, -4 }, { 63479, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 140704, 10, -4 }, { 0, 10, 0 }, { 160704, 10, -4 }, { 160704, 10, -4 }, { 55388, 10, -4 }, { 45878, 10, -4 }, { 4, 10, 0 }, { 3, 10, 0 }, { 45878, 10, -4 }, { 55388, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 63479, 10, -4 }, { 15, 10, -1 }, { 72614, 10, -4 }, { 1, 10, 0 }, { 1, 10, 0 }, { 130704, 10, -4 }, { 15, 10, -1 }, { 125704, 10, -4 }, { 125704, 10, -4 }, { 115704, 10, -4 }, { 115704, 10, -4 }, { 110704, 10, -4 }, { 145704, 10, -4 }, { 155704, 10, -4 }, { 281, 10, -2 }, { 119, 10, -2 }, { 59834, 10, -4 }, { 68494, 10, -4 }, { 67123, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 71966, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 128804, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 112604, 10, -4 }, { 112604, 10, -4 }, { 139878, 10, -4 }, { 146781, 10, -4 }, { 166904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 18, 19, 21, 22, 23, 24, 31, 31, 33, 34, 35, 36 }, aid2 { 16, 20, 17, 19, 21, 22, 20, 23, 24, 25, 25, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 666, 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 11 }, { 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 11 }, { 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 '00000371E07B39800700000000000000000000000001600000003060 0000000000000001D000001F02080800000C0EA19E3E328E92080600AA0324F24C02920C0021A5 4018D8206E4F980D26A3C5F3DFC6BC28E6C8194BE807B0C0B00E04200100008008000840020001 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 "2-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-p henoxy]acetate" }, { 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-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyr azolyl]-4-fluorophenoxy]acetic acid ethyl ester;2-(2,4-dichlorophenoxy)acetic 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-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophe noxy]acetate" }, { 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-(2,4-dichlorophenoxy)acetic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophe noxy]acetate" }, { 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-[2,4-bis(chloranyl)phenoxy]ethanoic acid;ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chlorany l-4-fluoranyl-phenoxy]ethanoate" }, { 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-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyraz ol-3-yl]-4-fluoro-phenoxy]acetic acid ethyl ester;2-(2,4-dichlorophenoxy)acetic 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/C15H13Cl2F3N2O4.C8H6Cl2O3/c1-3-24-11(23)6-25-10-4 -7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;9-5-1-2-7(6(10)3-5)13-4-8 (11)12/h4-5,15H,3,6H2,1-2H3;1-3H,4H2,(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NTTMTXDJSVKOCR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "633.986896" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19Cl4F3N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "634.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.C1=CC (=C(C=C1Cl)Cl)OCC(=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 "CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.C1=CC (=C(C=C1Cl)Cl)OCC(=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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.989846" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }