PC-Compounds ::= { { id { id cid 23072901 }, 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 }, element { s, p, 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, 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, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 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, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 3, 4, 5, 32, 6, 7, 8, 9, 99, 10, 38, 39, 11, 40, 41, 12, 42, 43, 13, 44, 45, 14, 46, 47, 15, 48, 49, 16, 50, 51, 17, 52, 53, 18, 54, 55, 19, 56, 57, 20, 58, 59, 21, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 23, 24, 74, 75, 25, 76, 77, 26, 78, 79, 27, 80, 81, 28, 82, 83, 29, 84, 85, 30, 86, 87, 31, 88, 89, 33, 90, 91, 32, 34, 35, 92, 93, 94, 36, 95, 37, 96, 37, 97, 98 }, order { 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, 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, double, single, single, single, single, 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, 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 }, conformers { { x { { 100632, 10, -4 }, { 57331, 10, -4 }, { 100632, 10, -4 }, { 110632, 10, -4 }, { 90632, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 5369, 10, -4 }, { 91972, 10, -4 }, { 109292, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 47581, 10, -4 }, { 47581, 10, -4 }, { 6708, 10, -3 }, { 6708, 10, -3 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 6208, 10, -3 }, { 6208, 10, -3 }, { 52581, 10, -4 }, { 52581, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 47581, 10, -4 }, { 47581, 10, -4 }, { 6708, 10, -3 }, { 6708, 10, -3 }, { 88872, 10, -4 }, { 97341, 10, -4 }, { 95072, 10, -4 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 86602, 10, -4 }, { 114662, 10, -4 }, { 100632, 10, -4 }, { 114662, 10, -4 }, { 106002, 10, -4 } }, y { { 362, 10, -2 }, { 10931, 10, -3 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 11431, 10, -3 }, { 10431, 10, -3 }, { 117971, 10, -4 }, { 10065, 10, -3 }, { 10931, 10, -3 }, { 10931, 10, -3 }, { 126631, 10, -4 }, { 9199, 10, -3 }, { 11431, 10, -3 }, { 10431, 10, -3 }, { 135291, 10, -4 }, { 8333, 10, -3 }, { 10931, 10, -3 }, { 10931, 10, -3 }, { 143951, 10, -4 }, { 74669, 10, -4 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 11906, 10, -3 }, { 11906, 10, -3 }, { 99561, 10, -4 }, { 99561, 10, -4 }, { 121956, 10, -4 }, { 113985, 10, -4 }, { 96665, 10, -4 }, { 104635, 10, -4 }, { 104561, 10, -4 }, { 104561, 10, -4 }, { 11406, 10, -3 }, { 11406, 10, -3 }, { 122646, 10, -4 }, { 130616, 10, -4 }, { 95975, 10, -4 }, { 88005, 10, -4 }, { 11906, 10, -3 }, { 11906, 10, -3 }, { 99561, 10, -4 }, { 99561, 10, -4 }, { 139276, 10, -4 }, { 131306, 10, -4 }, { 79344, 10, -4 }, { 87315, 10, -4 }, { 103941, 10, -4 }, { 10621, 10, -3 }, { 11468, 10, -3 }, { 11468, 10, -3 }, { 11241, 10, -3 }, { 103941, 10, -4 }, { 140851, 10, -4 }, { 149321, 10, -4 }, { 147051, 10, -4 }, { 77769, 10, -4 }, { 693, 10, -2 }, { 71569, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 493, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 31, 31, 32, 34, 35, 36 }, aid2 { 32, 34, 35, 36, 37, 37 } } } } } }, charge 1, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 448, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 22 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C30024000000000000000000000000000000000003000 0000000000000001000000180C000800000C008858003201800000A28002204200704200402000 000888180000880820228011108020002080000888070080C00E00000000000400000000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-decylbenzenesulfonic acid;tetrabutylphosphonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-decylbenzenesulfonic acid;tetrabutylphosphonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-decylbenzenesulfonic acid;tetrabutylphosphanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-decylbenzenesulfonic acid;tetrabutylphosphanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-decylbenzenesulfonic acid;tetrabutylphosphanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-decylbesylic acid;tetrabutylphosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H26O3S.C16H36P/c1-2-3-4-5-6-7-8-9-12-15-13-10- 11-14-16(15)20(17,18)19;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h10-11,13-14 H,2-9,12H2,1H3,(H,17,18,19);5-16H2,1-4H3/q;+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NEUCUIKDFSGTDW-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 "557.41572901" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H62O3PS+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "557.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 628, 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 "557.41572901" } }, count { heavy-atom 37, 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 } } }