PC-Compounds ::= { { id { id cid 11498460 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { cl, cl, cl, p, f, f, f, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 35, 35, 35, 37, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 23, 29, 72, 11, 12, 13, 32, 26, 34, 34, 24, 34, 27, 31, 36, 40, 66, 67, 36, 39, 71, 39, 18, 24, 30, 21, 32, 35, 52, 33, 62, 63, 22, 23, 25, 26, 24, 27, 42, 28, 29, 29, 43, 44, 45, 46, 36, 47, 48, 49, 50, 37, 38, 51, 53, 39, 54, 55, 56, 57, 58, 59, 60, 61, 41, 64, 65, 68, 69, 70 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 48059, 10, -4 }, { 6566, 10, -3 }, { 903, 10, -3 }, { 72535, 10, -4 }, { 48339, 10, -4 }, { 52972, 10, -4 }, { 68795, 10, -4 }, { 54782, 10, -4 }, { 8298, 10, -3 }, { 108961, 10, -4 }, { 63874, 10, -4 }, { 67535, 10, -4 }, { 77535, 10, -4 }, { 100301, 10, -4 }, { 115836, 10, -4 }, { 107176, 10, -4 }, { 7066, 10, -3 }, { 7375, 10, -3 }, { 89855, 10, -4 }, { 2269, 10, -3 }, { 6566, 10, -3 }, { 6566, 10, -3 }, { 5757, 10, -3 }, { 6066, 10, -3 }, { 7432, 10, -3 }, { 57, 10, -1 }, { 7432, 10, -3 }, { 57, 10, -1 }, { 6566, 10, -3 }, { 76538, 10, -4 }, { 91641, 10, -4 }, { 81195, 10, -4 }, { 1403, 10, -3 }, { 5885, 10, -3 }, { 98515, 10, -4 }, { 100301, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 107176, 10, -4 }, { 117621, 10, -4 }, { 126282, 10, -4 }, { 7969, 10, -3 }, { 5163, 10, -3 }, { 81554, 10, -4 }, { 80182, 10, -4 }, { 71522, 10, -4 }, { 95626, 10, -4 }, { 87655, 10, -4 }, { 8518, 10, -3 }, { 7721, 10, -3 }, { 19399, 10, -4 }, { 89855, 10, -4 }, { 52683, 10, -4 }, { 102501, 10, -4 }, { 9453, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 28059, 10, -4 }, { 2269, 10, -3 }, { 113636, 10, -4 }, { 121607, 10, -4 }, { 58505, 10, -4 }, { 70635, 10, -4 }, { 129382, 10, -4 }, { 131651, 10, -4 }, { 123182, 10, -4 }, { 121205, 10, -4 }, { 1903, 10, -3 } }, y { { 42788, 10, -4 }, { 0, 10, 0 }, { 36167, 10, -4 }, { 110704, 10, -4 }, { 3, 10, 0 }, { 80704, 10, -4 }, { 73659, 10, -4 }, { 63479, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 105704, 10, -4 }, { 119364, 10, -4 }, { 102044, 10, -4 }, { 0, 10, 0 }, { 115704, 10, -4 }, { 100704, 10, -4 }, { 55388, 10, -4 }, { 45878, 10, -4 }, { 110704, 10, -4 }, { 82367, 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 }, { 115704, 10, -4 }, { 77367, 10, -4 }, { 72614, 10, -4 }, { 115704, 10, -4 }, { 1, 10, 0 }, { 82367, 10, -4 }, { 67367, 10, -4 }, { 110704, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 281, 10, -2 }, { 119, 10, -2 }, { 59834, 10, -4 }, { 68494, 10, -4 }, { 67123, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 120454, 10, -4 }, { 120454, 10, -4 }, { 74267, 10, -4 }, { 104504, 10, -4 }, { 71966, 10, -4 }, { 120454, 10, -4 }, { 120454, 10, -4 }, { 87736, 10, -4 }, { 85467, 10, -4 }, { 76998, 10, -4 }, { 67367, 10, -4 }, { 61167, 10, -4 }, { 67367, 10, -4 }, { 79267, 10, -4 }, { 88567, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 108804, 10, -4 }, { 124734, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 112604, 10, -4 }, { 36167, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 18, 24, 21, 23, 25, 26, 24, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 653, 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 15 }, { 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 6 }, { 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 12 }, { 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 '00000371E07BBD820600000000000000000000000001600000003000 0000000000000001C000001F0A180820000C2EE19E3E328E92C80610AA4324F24C82920C0021A5 4010D8A0EE4F980F26A3C5F2FFC6BC28E6D8195AE807B0C0B00E04000100000008000800020000 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 "ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-p henoxy]acetate;2-(phosphonomethylamino)acetic acid;propan-2-amine;hydrochloride" }, { 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-(phosphonomethylamino)acetic acid;2-propanamine;hydrochloride" }, { 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 "ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophe noxy]acetate;2-(phosphonomethylamino)acetic acid;propan-2-amine;hydrochloride" }, { 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 "ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophe noxy]acetate;2-(phosphonomethylamino)acetic acid;propan-2-amine;hydrochloride" }, { 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 "ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chlorany l-4-fluoranyl-phenoxy]ethanoate;2-(phosphonomethylamino)ethanoic acid;propan-2-amine;hydrochloride" }, { 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;isopropylamine;2-(phosphonomethylamino)acetic acid;hydrochloride" }, { 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.C3H8NO5P.C3H9N.ClH/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;5-3(6)1-4-2-10(7 ,8)9;1-3(2)4;/h4-5,15H,3,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PWORBGUQLCKGQI-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 "676.084633" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H31Cl3F3N4O9P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "677.8" }, { 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.CC(C) N.C(C(=O)O)NCP(=O)(O)O.Cl" }, { 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.CC(C) N.C(C(=O)O)NCP(=O)(O)O.Cl" }, { 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 { 196, 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 "676.084633" } }, count { heavy-atom 41, 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 4, tautomers -1 } } }