PC-Compounds ::= { { id { id cid 21976050 }, 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 }, 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, 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, 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, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 3, 4, 5, 34, 6, 7, 8, 9, 10, 40, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 14, 48, 49, 15, 50, 51, 16, 52, 53, 17, 54, 55, 18, 56, 57, 19, 58, 59, 20, 60, 61, 21, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 23, 24, 76, 77, 25, 78, 79, 26, 80, 81, 27, 82, 83, 28, 84, 85, 29, 86, 87, 30, 88, 89, 31, 90, 91, 32, 92, 93, 33, 94, 95, 35, 96, 97, 34, 36, 37, 98, 99, 100, 38, 101, 39, 102, 39, 103, 104 }, 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, 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 }, conformers { { x { { 117953, 10, -4 }, { 65991, 10, -4 }, { 117953, 10, -4 }, { 127953, 10, -4 }, { 107953, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 60991, 10, -4 }, { 70991, 10, -4 }, { 83312, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 91972, 10, -4 }, { 4001, 10, -3 }, { 60991, 10, -4 }, { 70991, 10, -4 }, { 100632, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 5369, 10, -4 }, { 109292, 10, -4 }, { 126613, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 56242, 10, -4 }, { 56242, 10, -4 }, { 75741, 10, -4 }, { 75741, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 70741, 10, -4 }, { 70741, 10, -4 }, { 61242, 10, -4 }, { 61242, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 56242, 10, -4 }, { 56242, 10, -4 }, { 75741, 10, -4 }, { 75741, 10, -4 }, { 97532, 10, -4 }, { 106002, 10, -4 }, { 103732, 10, -4 }, { 3445, 10, -3 }, { 25981, 10, -4 }, { 2825, 10, -3 }, { 7136, 10, -3 }, { 69091, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 62891, 10, -4 }, { 7136, 10, -3 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 103923, 10, -4 }, { 131982, 10, -4 }, { 117953, 10, -4 }, { 131982, 10, -4 } }, y { { 362, 10, -2 }, { 10621, 10, -3 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 11121, 10, -3 }, { 10121, 10, -3 }, { 114871, 10, -4 }, { 9755, 10, -3 }, { 10621, 10, -3 }, { 10621, 10, -3 }, { 123531, 10, -4 }, { 8889, 10, -3 }, { 11121, 10, -3 }, { 10121, 10, -3 }, { 132191, 10, -4 }, { 8023, 10, -3 }, { 10621, 10, -3 }, { 10621, 10, -3 }, { 140851, 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 }, { 11596, 10, -3 }, { 11596, 10, -3 }, { 96461, 10, -4 }, { 96461, 10, -4 }, { 118856, 10, -4 }, { 110885, 10, -4 }, { 93565, 10, -4 }, { 101535, 10, -4 }, { 101461, 10, -4 }, { 101461, 10, -4 }, { 11096, 10, -3 }, { 11096, 10, -3 }, { 119546, 10, -4 }, { 127516, 10, -4 }, { 92875, 10, -4 }, { 84905, 10, -4 }, { 11596, 10, -3 }, { 11596, 10, -3 }, { 96461, 10, -4 }, { 96461, 10, -4 }, { 136176, 10, -4 }, { 128206, 10, -4 }, { 76244, 10, -4 }, { 84215, 10, -4 }, { 100841, 10, -4 }, { 10311, 10, -3 }, { 11158, 10, -3 }, { 11158, 10, -3 }, { 10931, 10, -3 }, { 100841, 10, -4 }, { 137751, 10, -4 }, { 146221, 10, -4 }, { 143951, 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 { 33, 33, 34, 36, 37, 38 }, aid2 { 34, 36, 37, 38, 39, 39 } } } } } }, 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 { 462, 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 23 }, { 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;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-dodecylbenzenesulfonate;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-dodecylbenzenesulfonate;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-dodecylbenzenesulfonate;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-dodecylbenzenesulfonate;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-laurylbesylate;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/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17- 15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13 ,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/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 "NJMIRMHNYQIHST-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 "584.43920410" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C34H65O3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "584.9" }, { 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-].CCCC[P+](CCCC)(CCCC)C CCC" }, { 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-].CCCC[P+](CCCC)(CCCC)C CCC" }, { 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 "584.43920410" } }, count { heavy-atom 39, 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 } } }