PC-Compounds ::= { { id { id cid 10547 }, 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 }, element { i, s, p, o, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 4, 5, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 3, 12, 4, 5, 6, 13, 14, 8, 9, 10, 11, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 15, 30, 31, 16, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, 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 } }, 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 }, conformers { { x { { 3751, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2635, 10, -3 }, { 3635, 10, -3 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 70991, 10, -4 }, { 60991, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 2635, 10, -3 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 7636, 10, -3 }, { 74091, 10, -4 }, { 65622, 10, -4 }, { 55622, 10, -4 }, { 57891, 10, -4 }, { 6636, 10, -3 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 361, 10, -2 }, { 361, 10, -2 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 3172, 10, -3 }, { 2325, 10, -3 }, { 20981, 10, -4 } }, y { { 0, 10, 0 }, { 4403, 10, -3 }, { 3903, 10, -3 }, { 3403, 10, -3 }, { 4769, 10, -3 }, { 30369, 10, -4 }, { 3903, 10, -3 }, { 4403, 10, -3 }, { 3403, 10, -3 }, { 4769, 10, -3 }, { 30369, 10, -4 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 5635, 10, -3 }, { 3403, 10, -3 }, { 6501, 10, -3 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 2866, 10, -3 }, { 3093, 10, -3 }, { 39399, 10, -4 }, { 4459, 10, -3 }, { 53059, 10, -4 }, { 5079, 10, -3 }, { 33469, 10, -4 }, { 25, 10, -1 }, { 27269, 10, -4 }, { 3428, 10, -3 }, { 3428, 10, -3 }, { 43779, 10, -4 }, { 43779, 10, -4 }, { 52365, 10, -4 }, { 60335, 10, -4 }, { 39399, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 6811, 10, -3 }, { 7038, 10, -3 }, { 6191, 10, -3 } } } } } }, 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 { 208, 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 5 }, { 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 8 }, { 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 '00000371E07230024002000000000000000000000000000000000000 00000000000000000000001E04000020000000E5C0068200030001100040000000800000000000 000000000800000000000000000000000000000000000000000000000000000000000000000000 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 "2-diethoxyphosphorylsulfanylethyl(trimethyl)ammonium;iodide" }, { 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 "2-(diethoxyphosphorylthio)ethyl-trimethylammonium;iodide" }, { 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 "2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium;iodide" }, { 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 "2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium;iodide" }, { 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 "2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium;iodide" }, { 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 "2-(diethoxyphosphorylthio)ethyl-trimethyl-ammonium;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4) 5;/h6-9H2,1-5H3;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 "OVXQHPWHMXOFRD-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 "383.01810" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H23INO3PS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]" }, { 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 { 608, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.01810" } }, count { heavy-atom 16, 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 } } }