PC-Compounds ::= { { id { id cid 70627905 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, element { sn, o, o, o, o, o, o, o, o, 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, 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, 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 }, charge { { aid 1, value 2 }, { aid 6, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 30, 30, 31, 31, 32, 32, 32, 32, 33, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43 }, aid2 { 34, 35, 22, 28, 23, 29, 28, 29, 44, 45, 44, 45, 12, 14, 46, 47, 13, 15, 48, 49, 16, 50, 51, 17, 52, 53, 18, 54, 55, 19, 56, 57, 20, 58, 59, 21, 60, 61, 22, 62, 63, 23, 64, 65, 24, 66, 67, 25, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 27, 28, 30, 29, 31, 36, 80, 37, 81, 34, 38, 82, 83, 35, 39, 84, 85, 86, 87, 88, 89, 37, 94, 95, 40, 90, 91, 41, 92, 93, 96, 97, 98, 99, 100, 101, 43, 44, 102, 45, 103 }, order { single, single, single, single, single, single, double, 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, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 42, ltop 44, lbottom 102, right 43, rtop 45, rbottom 103, 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, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, conformers { { x { { 74651, 10, -4 }, { 74651, 10, -4 }, { 109292, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 57331, 10, -4 }, { 91972, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 126613, 10, -4 }, { 3135, 10, -3 }, { 126613, 10, -4 }, { 48671, 10, -4 }, { 117953, 10, -4 }, { 2269, 10, -3 }, { 135273, 10, -4 }, { 57331, 10, -4 }, { 117953, 10, -4 }, { 1403, 10, -3 }, { 135273, 10, -4 }, { 65991, 10, -4 }, { 109292, 10, -4 }, { 5369, 10, -4 }, { 143933, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 91972, 10, -4 }, { 109292, 10, -4 }, { 91972, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 65991, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 100632, 10, -4 }, { 48671, 10, -4 }, { 109292, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 128733, 10, -4 }, { 132719, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 124492, 10, -4 }, { 120507, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 115832, 10, -4 }, { 111847, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 137394, 10, -4 }, { 141379, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 120073, 10, -4 }, { 124058, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 133153, 10, -4 }, { 129167, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 107172, 10, -4 }, { 103187, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 147033, 10, -4 }, { 149303, 10, -4 }, { 140833, 10, -4 }, { 86602, 10, -4 }, { 114662, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 100632, 10, -4 }, { 114662, 10, -4 }, { 106192, 10, -4 }, { 114662, 10, -4 }, { 112392, 10, -4 }, { 3691, 10, -3 }, { 34641, 10, -4 }, { 4311, 10, -3 }, { 74651, 10, -4 }, { 88681, 10, -4 } }, y { { 5369, 10, -4 }, { 56319, 10, -4 }, { 76319, 10, -4 }, { 71319, 10, -4 }, { 76319, 10, -4 }, { 181688, 10, -4 }, { 161688, 10, -4 }, { 166688, 10, -4 }, { 161688, 10, -4 }, { 56319, 10, -4 }, { 106319, 10, -4 }, { 61319, 10, -4 }, { 116319, 10, -4 }, { 61319, 10, -4 }, { 101319, 10, -4 }, { 56319, 10, -4 }, { 121319, 10, -4 }, { 56319, 10, -4 }, { 91319, 10, -4 }, { 61319, 10, -4 }, { 131319, 10, -4 }, { 61319, 10, -4 }, { 86319, 10, -4 }, { 56319, 10, -4 }, { 136319, 10, -4 }, { 56319, 10, -4 }, { 61319, 10, -4 }, { 61319, 10, -4 }, { 71319, 10, -4 }, { 46319, 10, -4 }, { 56319, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 10369, 10, -4 }, { 10369, 10, -4 }, { 41319, 10, -4 }, { 46319, 10, -4 }, { 10369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 181688, 10, -4 }, { 176688, 10, -4 }, { 176688, 10, -4 }, { 166688, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 100493, 10, -4 }, { 107395, 10, -4 }, { 66068, 10, -4 }, { 66068, 10, -4 }, { 122145, 10, -4 }, { 115242, 10, -4 }, { 66068, 10, -4 }, { 66068, 10, -4 }, { 107145, 10, -4 }, { 100242, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 115493, 10, -4 }, { 122395, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 85493, 10, -4 }, { 92396, 10, -4 }, { 66068, 10, -4 }, { 66068, 10, -4 }, { 137145, 10, -4 }, { 130242, 10, -4 }, { 66068, 10, -4 }, { 66068, 10, -4 }, { 92145, 10, -4 }, { 85242, 10, -4 }, { 61688, 10, -4 }, { 53219, 10, -4 }, { 5095, 10, -3 }, { 130949, 10, -4 }, { 139419, 10, -4 }, { 141688, 10, -4 }, { 43219, 10, -4 }, { 59419, 10, -4 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 35119, 10, -4 }, { 43219, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 187888, 10, -4 }, { 179788, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 27, 30, 31, 36 }, aid2 { 27, 30, 31, 36, 37, 37 } } } } } }, 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 { 515, 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 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 0 }, { 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 22 }, { 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 '00000371F07C3C000000000000008000000000000000000000003000 00000000000000010000001A00000000000C00A09802320880000400880220D208000200002400 000888010008C808263280351882310024C00108A987CBC8A08E80000000001000000000000000 200000000000000000'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 "(Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate" }, { 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 "benzene-1,2-dicarboxylic acid dioctyl ester;(Z)-2-butenedioate;dibutyltin(2+)" }, { 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 "(Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate" }, { 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 "(Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate" }, { 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 "(Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate" }, { 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 "benzene-1,2-dicarboxylic acid dioctyl ester;dibutyltin(2+);maleate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H38O4.C4H4O4.2C4H9.Sn/c1-3-5-7-9-11-15-19-27-2 3(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;5-3(6)1-2-4(7)8;2*1-3-4 -2;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/ q;;;;+2/p-2/b;2-1-;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SOZWRIDOVMTZQJ-ZMKTYRQVSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "738.315371" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H58O8Sn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "737.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC.CCCC[Sn+2]CCCC.C(= CC(=O)[O-])C(=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 "CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC.CCCC[Sn+2]CCCC.C(= C\C(=O)[O-])\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 "2021.05.07" }, value fval { 133, 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 "738.315371" } }, count { heavy-atom 45, 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 3, tautomers -1 } } }