PC-Compounds ::= { { id { id cid 13776 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 4, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 3, 5, 6, 23, 4, 7, 8, 24, 11, 17, 18, 19, 12, 20, 21, 22, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 16, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 25, 27, 26, 28, 29, 65, 30, 66, 31, 67, 32, 68, 33, 69, 34, 70, 33, 71, 34, 72, 73, 74 }, order { single, double, double, 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, single, double, single, double, single, single, single, single, single, double, single, double, single, double, 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, 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 }, conformers { { x { { 122711, 10, -4 }, { 122711, 10, -4 }, { 122711, 10, -4 }, { 122711, 10, -4 }, { 132711, 10, -4 }, { 112711, 10, -4 }, { 132711, 10, -4 }, { 112711, 10, -4 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 83312, 10, -4 }, { 79651, 10, -4 }, { 69651, 10, -4 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 122711, 10, -4 }, { 122711, 10, -4 }, { 131371, 10, -4 }, { 131371, 10, -4 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 131371, 10, -4 }, { 131371, 10, -4 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 122711, 10, -4 }, { 122711, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 86412, 10, -4 }, { 88681, 10, -4 }, { 80212, 10, -4 }, { 74282, 10, -4 }, { 82751, 10, -4 }, { 85021, 10, -4 }, { 75021, 10, -4 }, { 66551, 10, -4 }, { 64282, 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 }, { 13674, 10, -3 }, { 13674, 10, -3 }, { 108681, 10, -4 }, { 108681, 10, -4 }, { 13674, 10, -3 }, { 13674, 10, -3 }, { 108681, 10, -4 }, { 108681, 10, -4 }, { 122711, 10, -4 }, { 122711, 10, -4 } }, y { { 1024, 10, -2 }, { 362, 10, -2 }, { 1124, 10, -2 }, { 462, 10, -2 }, { 1024, 10, -2 }, { 1024, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 587, 10, -2 }, { 537, 10, -2 }, { 537, 10, -2 }, { 587, 10, -2 }, { 587, 10, -2 }, { 537, 10, -2 }, { 537, 10, -2 }, { 587, 10, -2 }, { 637, 10, -2 }, { 5004, 10, -3 }, { 6736, 10, -3 }, { 487, 10, -2 }, { 6236, 10, -3 }, { 4504, 10, -3 }, { 924, 10, -2 }, { 262, 10, -2 }, { 874, 10, -2 }, { 212, 10, -2 }, { 874, 10, -2 }, { 212, 10, -2 }, { 774, 10, -2 }, { 112, 10, -2 }, { 774, 10, -2 }, { 112, 10, -2 }, { 724, 10, -2 }, { 62, 10, -2 }, { 4895, 10, -3 }, { 4895, 10, -3 }, { 6345, 10, -3 }, { 6345, 10, -3 }, { 6345, 10, -3 }, { 6345, 10, -3 }, { 4895, 10, -3 }, { 4895, 10, -3 }, { 4895, 10, -3 }, { 4895, 10, -3 }, { 6345, 10, -3 }, { 6345, 10, -3 }, { 58331, 10, -4 }, { 668, 10, -2 }, { 69069, 10, -4 }, { 4694, 10, -3 }, { 4467, 10, -3 }, { 5314, 10, -3 }, { 7046, 10, -3 }, { 7273, 10, -3 }, { 6426, 10, -3 }, { 54069, 10, -4 }, { 456, 10, -2 }, { 43331, 10, -4 }, { 6546, 10, -3 }, { 6773, 10, -3 }, { 5926, 10, -3 }, { 4194, 10, -3 }, { 3967, 10, -3 }, { 4814, 10, -3 }, { 905, 10, -2 }, { 243, 10, -2 }, { 905, 10, -2 }, { 243, 10, -2 }, { 743, 10, -2 }, { 81, 10, -2 }, { 743, 10, -2 }, { 81, 10, -2 }, { 662, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, aid2 { 25, 27, 26, 28, 29, 30, 31, 32, 33, 34, 33, 34 } } } } } }, 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 { 292, 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 7 }, { 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 '00000371F07B38006000000000000000000000000000000000003060 00000000000000014000001C04000000000800C150043201830000028000204200704200402000 000888180800880820228091108420002080000888071000000000000000000000000000000000 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 "benzenesulfonate;trimethyl-[6-(trimethylammonio)hexyl]ammo nium" }, { 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 "benzenesulfonate;trimethyl-[6-(trimethylammonio)hexyl]ammo nium" }, { 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 "benzenesulfonate;trimethyl-[6-(trimethylazaniumyl)hexyl]az anium" }, { 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 "benzenesulfonate;trimethyl-[6-(trimethylazaniumyl)hexyl]az anium" }, { 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 "benzenesulfonate;trimethyl-[6-(trimethylazaniumyl)hexyl]az anium" }, { 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 "trimethyl-[6-(trimethylammonio)hexyl]ammonium;dibesylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H30N2.2C6H6O3S/c1-13(2,3)11-9-7-8-10-12-14(4,5 )6;2*7-10(8,9)6-4-2-1-3-5-6/h7-12H2,1-6H3;2*1-5H,(H,7,8,9)/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 "KQHXGIXCFWNHSW-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 "516.23277935" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H40N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "516.7" }, { 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)CCCCCC[N+](C)(C)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1 =CC=C(C=C1)S(=O)(=O)[O-]" }, { 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)CCCCCC[N+](C)(C)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1 =CC=C(C=C1)S(=O)(=O)[O-]" }, { 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 { 131, 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 "516.23277935" } }, count { heavy-atom 34, 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 } } }