PC-Compounds ::= { { id { id cid 22475 }, 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 }, element { cl, cl, o, o, o, o, n, n, 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 }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 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, 18, 18, 19, 19, 19, 19, 20, 20, 20 }, aid2 { 17, 21, 18, 22, 21, 22, 9, 11, 12, 13, 10, 14, 15, 16, 17, 23, 24, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 20, 21, 49, 50, 22, 51, 52 }, order { single, single, single, 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 } }, 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 }, conformers { { x { { 59161, 10, -4 }, { 59161, 10, -4 }, { 4001, 10, -3 }, { 83312, 10, -4 }, { 48671, 10, -4 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 109292, 10, -4 }, { 2269, 10, -3 }, { 100632, 10, -4 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 117953, 10, -4 }, { 114292, 10, -4 }, { 104292, 10, -4 }, { 3135, 10, -3 }, { 91972, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 74651, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 14399, 10, -4 }, { 593, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 2213, 10, -3 }, { 24399, 10, -4 }, { 121053, 10, -4 }, { 123322, 10, -4 }, { 114853, 10, -4 }, { 108923, 10, -4 }, { 117392, 10, -4 }, { 119662, 10, -4 }, { 109662, 10, -4 }, { 101192, 10, -4 }, { 98923, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 } }, y { { 0, 10, 0 }, { 25, 10, -1 }, { 6903, 10, -3 }, { 6403, 10, -3 }, { 5403, 10, -3 }, { 7903, 10, -3 }, { 6403, 10, -3 }, { 6903, 10, -3 }, { 6903, 10, -3 }, { 6403, 10, -3 }, { 5903, 10, -3 }, { 7269, 10, -3 }, { 55369, 10, -4 }, { 7403, 10, -3 }, { 60369, 10, -4 }, { 7769, 10, -3 }, { 6403, 10, -3 }, { 6903, 10, -3 }, { 6903, 10, -3 }, { 6403, 10, -3 }, { 6403, 10, -3 }, { 6903, 10, -3 }, { 73779, 10, -4 }, { 73779, 10, -4 }, { 5928, 10, -3 }, { 5928, 10, -3 }, { 64399, 10, -4 }, { 5593, 10, -3 }, { 5366, 10, -3 }, { 7579, 10, -3 }, { 78059, 10, -4 }, { 6959, 10, -3 }, { 52269, 10, -4 }, { 5, 10, 0 }, { 58469, 10, -4 }, { 6866, 10, -3 }, { 7713, 10, -3 }, { 79399, 10, -4 }, { 57269, 10, -4 }, { 55, 10, -1 }, { 63469, 10, -4 }, { 8079, 10, -3 }, { 83059, 10, -4 }, { 7459, 10, -3 }, { 5928, 10, -3 }, { 5928, 10, -3 }, { 73779, 10, -4 }, { 73779, 10, -4 }, { 73779, 10, -4 }, { 73779, 10, -4 }, { 5928, 10, -3 }, { 5928, 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 { 284, 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 6 }, { 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 11 }, { 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 '00000371E07338000600000000000000000000000000000000000000 00000000000000000000001E00000000000800E180060208030004000800009008000000000000 000000010800000200100000000300000400001000004300000000000000000000000000000000 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 "trimethyl-[2-[4-oxo-4-[2-(trimethylammonio)ethoxy]butanoyl ]oxyethyl]ammonium;dichloride" }, { 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-[1,4-dioxo-4-[2-(trimethylammonio)ethoxy]butoxy]ethyl-tr imethylammonium;dichloride" }, { 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 "trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butano yl]oxyethyl]azanium;dichloride" }, { 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 "trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butano yl]oxyethyl]azanium;dichloride" }, { 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 "trimethyl-[2-[4-oxidanylidene-4-[2-(trimethylazaniumyl)eth oxy]butanoyl]oxyethyl]azanium;dichloride" }, { 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-[4-keto-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl- trimethyl-ammonium;dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18 )20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YOEWQQVKRJEPAE-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.1582628" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H30Cl2N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[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 { 526, 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 "360.1582628" } }, count { heavy-atom 22, 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 3, tautomers -1 } } }