PC-Compounds ::= { { id { id cid 23558 }, 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 }, element { cl, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 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, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 7, 8, 5, 25, 26, 6, 27, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 37, 38, 11, 39, 40, 12, 41, 42, 13, 43, 44, 14, 45, 46, 15, 47, 48, 16, 49, 50, 17, 51, 52, 18, 53, 54, 19, 55, 56, 20, 57, 58, 21, 59, 60, 22, 61, 62, 23, 63, 64, 24, 65, 66, 67, 68, 69, 70, 71, 72 }, order { 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, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 89472, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 83312, 10, -4 }, { 109292, 10, -4 }, { 74651, 10, -4 }, { 86972, 10, -4 }, { 96972, 10, -4 }, { 117953, 10, -4 }, { 65991, 10, -4 }, { 126613, 10, -4 }, { 57331, 10, -4 }, { 135273, 10, -4 }, { 48671, 10, -4 }, { 143933, 10, -4 }, { 4001, 10, -3 }, { 152594, 10, -4 }, { 3135, 10, -3 }, { 161254, 10, -4 }, { 2269, 10, -3 }, { 169914, 10, -4 }, { 1403, 10, -3 }, { 178574, 10, -4 }, { 5369, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 92341, 10, -4 }, { 83872, 10, -4 }, { 81602, 10, -4 }, { 91602, 10, -4 }, { 100072, 10, -4 }, { 102341, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 157269, 10, -4 }, { 165239, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 173899, 10, -4 }, { 165929, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 175474, 10, -4 }, { 183944, 10, -4 }, { 181674, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, y { { 0, 10, 0 }, { 3903, 10, -3 }, { 4403, 10, -3 }, { 3403, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 4769, 10, -3 }, { 30369, 10, -4 }, { 4403, 10, -3 }, { 3403, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 4403, 10, -3 }, { 3403, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 4403, 10, -3 }, { 3403, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 4403, 10, -3 }, { 3403, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 2928, 10, -3 }, { 2928, 10, -3 }, { 3428, 10, -3 }, { 3428, 10, -3 }, { 43779, 10, -4 }, { 43779, 10, -4 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 4459, 10, -3 }, { 27269, 10, -4 }, { 25, 10, -1 }, { 33469, 10, -4 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 2928, 10, -3 }, { 2928, 10, -3 }, { 3428, 10, -3 }, { 3428, 10, -3 }, { 43779, 10, -4 }, { 43779, 10, -4 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 2928, 10, -3 }, { 2928, 10, -3 }, { 3428, 10, -3 }, { 3428, 10, -3 }, { 43779, 10, -4 }, { 43779, 10, -4 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 2928, 10, -3 }, { 2928, 10, -3 }, { 3428, 10, -3 }, { 3428, 10, -3 }, { 43779, 10, -4 }, { 43779, 10, -4 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 2928, 10, -3 }, { 2928, 10, -3 }, { 3366, 10, -3 }, { 3593, 10, -3 }, { 44399, 10, -4 }, { 44399, 10, -4 }, { 4213, 10, -3 }, { 3366, 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 { 2, 10, 2 } }, { 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 18 }, { 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 '00000371F07A00000400000000000000000000000000000000000000 00000000000000000000001C00000000000800C100040200030000000000000000000000000000 000000000800000000020080000400000000008000011080800000000000000000000000000000 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 "didecyl(dimethyl)ammonium;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 "didecyl(dimethyl)ammonium;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 "didecyl(dimethyl)azanium;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 "didecyl(dimethyl)azanium;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 "didecyl(dimethyl)azanium;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 "didecyl(dimethyl)ammonium;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/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22- 20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;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 "RUPBZQFQVRMKDG-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 "361.3475282" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H48ClN" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[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 "361.3475282" } }, count { heavy-atom 24, 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 } } }