PC-Compounds ::= { { id { id cid 19803309 }, 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 }, element { s, p, o, o, o, 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 }, 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, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 3, 4, 5, 14, 6, 7, 8, 9, 10, 22, 23, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 14, 15, 16, 17, 20, 21, 18, 40, 19, 41, 19, 42, 43, 44, 45, 46, 47, 48 }, 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, double, double, single, double, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4135, 10, -3 }, { 2135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1769, 10, -3 }, { 2769, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 1294, 10, -3 }, { 1294, 10, -3 }, { 2232, 10, -3 }, { 3079, 10, -3 }, { 33059, 10, -4 }, { 3691, 10, -3 }, { 4538, 10, -3 }, { 4311, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 28059, 10, -4 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 4538, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 19399, 10, -4 }, { 866, 10, -3 } }, y { { 362, 10, -2 }, { 8023, 10, -3 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 8523, 10, -3 }, { 7523, 10, -3 }, { 8889, 10, -3 }, { 71569, 10, -4 }, { 8023, 10, -3 }, { 8023, 10, -3 }, { 9755, 10, -3 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 89979, 10, -4 }, { 89979, 10, -4 }, { 7048, 10, -3 }, { 7048, 10, -3 }, { 92875, 10, -4 }, { 84905, 10, -4 }, { 68469, 10, -4 }, { 662, 10, -2 }, { 74669, 10, -4 }, { 7486, 10, -3 }, { 7713, 10, -3 }, { 85599, 10, -4 }, { 85599, 10, -4 }, { 8333, 10, -3 }, { 7486, 10, -3 }, { 9445, 10, -3 }, { 102919, 10, -4 }, { 10065, 10, -3 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 393, 10, -2 }, { 393, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 16, 17, 18 }, aid2 { 14, 16, 17, 18, 19, 19 } } } } } }, 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 { 32, 10, 1 } }, { 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 4 }, { 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 '00000371E07830024000000000000000000000000000000000003000 0000000000000001000000180C000000000C008858003201800000228002204200704200402000 000888180000880820228011108020002080000888070080800E00000000000400000000000000 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-isopropenylbenzenesulfonate;triethyl(methyl)phosphonium" }, { 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-(1-methylethenyl)benzenesulfonate;triethyl(methyl)phosph onium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-prop-1-en-2-ylbenzenesulfonate;triethyl(methyl)phosphani um" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-prop-1-en-2-ylbenzenesulfonate;triethyl(methyl)phosphani um" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-prop-1-en-2-ylbenzenesulfonate;triethyl(methyl)phosphani um" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isopropenylbesylate;triethyl(methyl)phosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H10O3S.C7H18P/c1-7(2)8-5-3-4-6-9(8)13(10,11)12; 1-5-8(4,6-2)7-3/h3-6H,1H2,2H3,(H,10,11,12);5-7H2,1-4H3/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 "PDHGRPNJCYMFFM-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 "330.14185289" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H27O3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[P+](C)(CC)CC.CC(=C)C1=CC=CC=C1S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[P+](C)(CC)CC.CC(=C)C1=CC=CC=C1S(=O)(=O)[O-]" }, { 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 "330.14185289" } }, count { heavy-atom 21, 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 } } }