PC-Compounds ::= { { id { id cid 164911 }, 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 }, element { cl, p, 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 }, charge { { aid 1, value -1 }, { aid 2, value 1 } } }, bonds { aid1 { 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 3, 4, 5, 6, 7, 11, 8, 12, 9, 13, 10, 14, 15, 27, 16, 28, 17, 29, 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 24, 36, 25, 37, 26, 38, 23, 39, 24, 40, 25, 41, 26, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 337, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 262, 10, -2 }, { 2754, 10, -3 }, { 4486, 10, -3 }, { 512, 10, -2 }, { 212, 10, -2 }, { 4486, 10, -3 }, { 2754, 10, -3 }, { 512, 10, -2 }, { 212, 10, -2 }, { 2754, 10, -3 }, { 4486, 10, -3 }, { 612, 10, -2 }, { 112, 10, -2 }, { 4486, 10, -3 }, { 2754, 10, -3 }, { 612, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 62, 10, -2 }, { 2217, 10, -3 }, { 5023, 10, -3 }, { 481, 10, -2 }, { 243, 10, -2 }, { 5023, 10, -3 }, { 2217, 10, -3 }, { 481, 10, -2 }, { 243, 10, -2 }, { 2217, 10, -3 }, { 5023, 10, -3 }, { 643, 10, -2 }, { 81, 10, -2 }, { 5023, 10, -3 }, { 2217, 10, -3 }, { 643, 10, -2 }, { 81, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 724, 10, -2 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 612, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 5254, 10, -3 }, { 5254, 10, -3 }, { 462, 10, -2 }, { 762, 10, -2 }, { 6986, 10, -3 }, { 6986, 10, -3 }, { 362, 10, -2 }, { 862, 10, -2 }, { 5254, 10, -3 }, { 5254, 10, -3 }, { 362, 10, -2 }, { 862, 10, -2 }, { 6986, 10, -3 }, { 6986, 10, -3 }, { 312, 10, -2 }, { 912, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 493, 10, -2 }, { 731, 10, -2 }, { 4717, 10, -3 }, { 4717, 10, -3 }, { 493, 10, -2 }, { 731, 10, -2 }, { 7523, 10, -3 }, { 7523, 10, -3 }, { 331, 10, -2 }, { 893, 10, -2 }, { 4717, 10, -3 }, { 4717, 10, -3 }, { 331, 10, -2 }, { 893, 10, -2 }, { 7523, 10, -3 }, { 7523, 10, -3 }, { 25, 10, -1 }, { 974, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 7, 11, 8, 12, 9, 13, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 23, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 301, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07800020400000000000000000000000000000000003060 C18000000000000154000018080000000008008010003000800000208000204200000200002000 000888000000880820228011108020002080000888070000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraphenylphosphonium;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraphenylphosphonium;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraphenylphosphanium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraphenylphosphanium;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraphenylphosphanium;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraphenylphosphonium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20P.ClH/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-2 2,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WAGFXJQAIZNSEQ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.0991153" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20ClP" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl -]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl -]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.0991153" } }, count { heavy-atom 26, 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 } } }