PC-Compounds ::= { { id { id cid 23497906 }, 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, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152 }, 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, 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, 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 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 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, 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, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 50, 51, 51, 51, 52, 52, 53, 53, 54, 54, 55 }, aid2 { 3, 4, 5, 50, 6, 7, 8, 9, 10, 56, 57, 11, 58, 59, 12, 60, 61, 13, 62, 63, 14, 64, 65, 15, 66, 67, 16, 68, 69, 17, 70, 71, 18, 72, 73, 19, 74, 75, 20, 76, 77, 21, 78, 79, 22, 80, 81, 23, 82, 83, 24, 84, 85, 25, 86, 87, 26, 88, 89, 27, 90, 91, 28, 92, 93, 29, 94, 95, 30, 96, 97, 31, 98, 99, 32, 100, 101, 33, 102, 103, 34, 104, 105, 35, 106, 107, 36, 108, 109, 37, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 39, 40, 124, 125, 41, 126, 127, 42, 128, 129, 43, 130, 131, 44, 132, 133, 45, 134, 135, 46, 136, 137, 47, 138, 139, 48, 140, 141, 49, 142, 143, 51, 144, 145, 50, 52, 53, 146, 147, 148, 54, 149, 55, 150, 55, 151, 152 }, 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, 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, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152 }, conformers { { x { { 126613, 10, -4 }, { 74651, 10, -4 }, { 126613, 10, -4 }, { 136613, 10, -4 }, { 116613, 10, -4 }, { 83312, 10, -4 }, { 65991, 10, -4 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 91972, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 100632, 10, -4 }, { 48671, 10, -4 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 109292, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 117953, 10, -4 }, { 3135, 10, -3 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 126613, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 135273, 10, -4 }, { 1403, 10, -3 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 143933, 10, -4 }, { 5369, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 48671, 10, -4 }, { 91972, 10, -4 }, { 4001, 10, -3 }, { 100632, 10, -4 }, { 3135, 10, -3 }, { 109292, 10, -4 }, { 2269, 10, -3 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 1403, 10, -3 }, { 117953, 10, -4 }, { 135273, 10, -4 }, { 126613, 10, -4 }, { 135273, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 64902, 10, -4 }, { 64902, 10, -4 }, { 84401, 10, -4 }, { 84401, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 79401, 10, -4 }, { 79401, 10, -4 }, { 69902, 10, -4 }, { 69902, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 64902, 10, -4 }, { 64902, 10, -4 }, { 84401, 10, -4 }, { 84401, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 79401, 10, -4 }, { 79401, 10, -4 }, { 69902, 10, -4 }, { 69902, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 64902, 10, -4 }, { 64902, 10, -4 }, { 84401, 10, -4 }, { 84401, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 79401, 10, -4 }, { 79401, 10, -4 }, { 69902, 10, -4 }, { 69902, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 64902, 10, -4 }, { 64902, 10, -4 }, { 84401, 10, -4 }, { 84401, 10, -4 }, { 140833, 10, -4 }, { 149303, 10, -4 }, { 147033, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 1093, 10, -3 }, { 866, 10, -3 }, { 1713, 10, -3 }, { 112583, 10, -4 }, { 140643, 10, -4 }, { 126613, 10, -4 }, { 140643, 10, -4 } }, y { { 362, 10, -2 }, { 140851, 10, -4 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 145851, 10, -4 }, { 135851, 10, -4 }, { 149512, 10, -4 }, { 132191, 10, -4 }, { 140851, 10, -4 }, { 140851, 10, -4 }, { 158172, 10, -4 }, { 123531, 10, -4 }, { 145851, 10, -4 }, { 135851, 10, -4 }, { 166832, 10, -4 }, { 114871, 10, -4 }, { 140851, 10, -4 }, { 140851, 10, -4 }, { 175492, 10, -4 }, { 10621, 10, -3 }, { 145851, 10, -4 }, { 135851, 10, -4 }, { 184153, 10, -4 }, { 9755, 10, -3 }, { 140851, 10, -4 }, { 140851, 10, -4 }, { 192813, 10, -4 }, { 8889, 10, -3 }, { 145851, 10, -4 }, { 135851, 10, -4 }, { 201473, 10, -4 }, { 8023, 10, -3 }, { 140851, 10, -4 }, { 140851, 10, -4 }, { 210133, 10, -4 }, { 71569, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 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 }, { 150601, 10, -4 }, { 150601, 10, -4 }, { 131102, 10, -4 }, { 131102, 10, -4 }, { 153497, 10, -4 }, { 145526, 10, -4 }, { 128206, 10, -4 }, { 136176, 10, -4 }, { 136102, 10, -4 }, { 136102, 10, -4 }, { 145601, 10, -4 }, { 145601, 10, -4 }, { 154187, 10, -4 }, { 162157, 10, -4 }, { 127516, 10, -4 }, { 119546, 10, -4 }, { 150601, 10, -4 }, { 150601, 10, -4 }, { 131102, 10, -4 }, { 131102, 10, -4 }, { 170817, 10, -4 }, { 162847, 10, -4 }, { 110885, 10, -4 }, { 118856, 10, -4 }, { 136102, 10, -4 }, { 136102, 10, -4 }, { 145601, 10, -4 }, { 145601, 10, -4 }, { 171507, 10, -4 }, { 179478, 10, -4 }, { 110196, 10, -4 }, { 102225, 10, -4 }, { 150601, 10, -4 }, { 150601, 10, -4 }, { 131102, 10, -4 }, { 131102, 10, -4 }, { 188138, 10, -4 }, { 180167, 10, -4 }, { 93565, 10, -4 }, { 101535, 10, -4 }, { 136102, 10, -4 }, { 136102, 10, -4 }, { 145601, 10, -4 }, { 145601, 10, -4 }, { 188828, 10, -4 }, { 196798, 10, -4 }, { 92875, 10, -4 }, { 84905, 10, -4 }, { 150601, 10, -4 }, { 150601, 10, -4 }, { 131102, 10, -4 }, { 131102, 10, -4 }, { 205458, 10, -4 }, { 197488, 10, -4 }, { 76244, 10, -4 }, { 84215, 10, -4 }, { 135482, 10, -4 }, { 137751, 10, -4 }, { 146221, 10, -4 }, { 146221, 10, -4 }, { 143951, 10, -4 }, { 135482, 10, -4 }, { 207033, 10, -4 }, { 215503, 10, -4 }, { 213233, 10, -4 }, { 74669, 10, -4 }, { 662, 10, -2 }, { 68469, 10, -4 }, { 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 }, { 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 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 49, 49, 50, 52, 53, 54 }, aid2 { 50, 52, 53, 54, 55, 55 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 627, 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 0 }, { 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 39 }, { 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 0000000000000001000000180C000000000C008858003201800000228002204200704200402000 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-dodecylbenzenesulfonate;tetraoctylphosphonium" }, { 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-dodecylbenzenesulfonate;tetraoctylphosphonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-dodecylbenzenesulfonate;tetraoctylphosphanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-dodecylbenzenesulfonate;tetraoctylphosphanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-dodecylbenzenesulfonate;tetraoctylphosphanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-laurylbesylate;tetraoctylphosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C32H68P.C18H30O3S/c1-5-9-13-17-21-25-29-33(30-26- 22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9- 10-11-14-17-15-12-13-16-18(17)22(19,20)21/h5-32H2,1-4H3;12-13,15-16H,2-11,14H2 ,1H3,(H,19,20,21)/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FLBNSOKYKPTTSJ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "808.68960512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C50H97O3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "809.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCC[P+](CCCCCCCC )(CCCCCCCC)CCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCC[P+](CCCCCCCC )(CCCCCCCC)CCCCCCCC" }, { 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 { 656, 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 "808.68960512" } }, count { heavy-atom 55, 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 } } }