PC-Compounds ::= { { id { id cid 70136976 }, 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 }, element { i, i, cl, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 35, 35, 35, 36, 37, 38, 39 }, aid2 { 36, 37, 26, 23, 19, 20, 24, 31, 30, 33, 33, 34, 66, 19, 20, 21, 40, 14, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 18, 19, 20, 22, 23, 24, 49, 25, 26, 26, 50, 28, 29, 51, 52, 30, 53, 54, 32, 55, 56, 57, 58, 33, 59, 60, 61, 62, 63, 36, 37, 38, 39, 40, 38, 39, 64, 65 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 84368, 10, -4 }, { 49726, 10, -4 }, { 78725, 10, -4 }, { 48725, 10, -4 }, { 35995, 10, -4 }, { 35995, 10, -4 }, { 68725, 10, -4 }, { 93725, 10, -4 }, { 78725, 10, -4 }, { 67047, 10, -4 }, { 38725, 10, -4 }, { 67047, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 32888, 10, -4 }, { 32888, 10, -4 }, { 48725, 10, -4 }, { 53725, 10, -4 }, { 53725, 10, -4 }, { 63725, 10, -4 }, { 63725, 10, -4 }, { 68725, 10, -4 }, { 113725, 10, -4 }, { 108725, 10, -4 }, { 123725, 10, -4 }, { 98725, 10, -4 }, { 78725, 10, -4 }, { 128725, 10, -4 }, { 83725, 10, -4 }, { 67047, 10, -4 }, { 67047, 10, -4 }, { 75707, 10, -4 }, { 58387, 10, -4 }, { 75707, 10, -4 }, { 58387, 10, -4 }, { 67047, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 50625, 10, -4 }, { 66825, 10, -4 }, { 114801, 10, -4 }, { 107899, 10, -4 }, { 107648, 10, -4 }, { 114551, 10, -4 }, { 122648, 10, -4 }, { 129551, 10, -4 }, { 99801, 10, -4 }, { 92898, 10, -4 }, { 77648, 10, -4 }, { 84551, 10, -4 }, { 134094, 10, -4 }, { 131825, 10, -4 }, { 123355, 10, -4 }, { 81077, 10, -4 }, { 53017, 10, -4 }, { 72416, 10, -4 } }, y { { 4, 10, 0 }, { 4, 10, 0 }, { 90641, 10, -4 }, { 73321, 10, -4 }, { 73089, 10, -4 }, { 108194, 10, -4 }, { 107962, 10, -4 }, { 116622, 10, -4 }, { 125282, 10, -4 }, { 5, 10, 0 }, { 90641, 10, -4 }, { 0, 10, 0 }, { 85641, 10, -4 }, { 95641, 10, -4 }, { 80641, 10, -4 }, { 100641, 10, -4 }, { 85641, 10, -4 }, { 95641, 10, -4 }, { 82594, 10, -4 }, { 98689, 10, -4 }, { 90641, 10, -4 }, { 99302, 10, -4 }, { 81981, 10, -4 }, { 99302, 10, -4 }, { 81981, 10, -4 }, { 90641, 10, -4 }, { 133943, 10, -4 }, { 125282, 10, -4 }, { 133943, 10, -4 }, { 125282, 10, -4 }, { 107962, 10, -4 }, { 142603, 10, -4 }, { 116622, 10, -4 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 86718, 10, -4 }, { 79815, 10, -4 }, { 101467, 10, -4 }, { 94565, 10, -4 }, { 75892, 10, -4 }, { 75892, 10, -4 }, { 105391, 10, -4 }, { 105391, 10, -4 }, { 104671, 10, -4 }, { 76612, 10, -4 }, { 140048, 10, -4 }, { 136063, 10, -4 }, { 119176, 10, -4 }, { 123162, 10, -4 }, { 127837, 10, -4 }, { 131822, 10, -4 }, { 131388, 10, -4 }, { 127403, 10, -4 }, { 101856, 10, -4 }, { 105841, 10, -4 }, { 139503, 10, -4 }, { 147972, 10, -4 }, { 145703, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 23, 24, 25, 34, 34, 35, 35, 36, 37 }, aid2 { 22, 23, 24, 25, 26, 26, 36, 37, 38, 39, 38, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 83, 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 "2021.05.07" }, value ival 8 }, { 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 9 }, { 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 '00000371E07B39000403000000000000000000000001000000003060 80000000000058014000001F02200800000C0EA3982A32CE83000600980625D25802A208002127 40008801466FC80DA633C7B39F867828E6C439CAF90F98D8838E20004002000008004000800400 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 "4-hydroxy-3,5-diiodo-benzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]ac etate" }, { 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-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)- 4-fluorophenoxy]acetic acid pentyl ester;4-hydroxy-3,5-diiodobenzonitrile" }, { 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 "4-hydroxy-3,5-diiodobenzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]ace tate" }, { 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 "4-hydroxy-3,5-diiodobenzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]ace tate" }, { 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 "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;pentyl 2-[5-[1,3-bis(oxidanylidene)-4,5,6,7-tetrahydroisoindol-2-yl]-2-chloranyl-4-f luoranyl-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-(1,3-diketo-4,5,6,7-tetrahydroisoindol-2-yl) -4-fluoro-phenoxy]acetic acid amyl ester;4-hydroxy-3,5-diiodo-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23ClFNO5.C7H3I2NO/c1-2-3-6-9-28-19(25)12-29-1 8-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;8-5-1-4(3-10)2-6( 9)7(5)11/h10-11H,2-9,12H2,1H3;1-2,11H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MRJVUZMEJNJTRZ-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 "793.95529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H26ClFI2N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "794.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl.C1 =C(C=C(C(=C1I)O)I)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl.C1 =C(C=C(C(=C1I)O)I)C#N" }, { 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 { 117, 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 "793.95529" } }, count { heavy-atom 40, 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 } } }