PC-Compounds ::= { { id { id cid 148177 }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { p, o, o, o, o, 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, 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, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 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, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 2, 3, 4, 5, 9, 14, 7, 8, 12, 13, 10, 32, 33, 11, 34, 35, 10, 11, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 21, 49, 50, 16, 17, 47, 48, 19, 51, 52, 18, 53, 54, 20, 57, 58, 23, 55, 56, 22, 59, 60, 24, 63, 64, 24, 65, 66, 25, 61, 62, 67, 68, 26, 69, 70, 27, 71, 72, 28, 73, 74, 29, 75, 76, 30, 77, 78, 31, 79, 80, 81, 82, 83 }, order { 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, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 3403, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 } }, y { { -4817, 10, -3 }, { -5317, 10, -3 }, { -4317, 10, -3 }, { -3951, 10, -3 }, { -5683, 10, -3 }, { -8317, 10, -3 }, { -7817, 10, -3 }, { -7817, 10, -3 }, { -6317, 10, -3 }, { -6817, 10, -3 }, { -6817, 10, -3 }, { -9183, 10, -3 }, { -9183, 10, -3 }, { -3317, 10, -3 }, { 1683, 10, -3 }, { 2683, 10, -3 }, { 1183, 10, -3 }, { 183, 10, -3 }, { 3183, 10, -3 }, { -317, 10, -3 }, { -2817, 10, -3 }, { -1317, 10, -3 }, { 4183, 10, -3 }, { -1817, 10, -3 }, { 4683, 10, -3 }, { 5683, 10, -3 }, { 6183, 10, -3 }, { 7183, 10, -3 }, { 7683, 10, -3 }, { 8683, 10, -3 }, { 9183, 10, -3 }, { -77093, 10, -4 }, { -83996, 10, -4 }, { -83996, 10, -4 }, { -77093, 10, -4 }, { -6007, 10, -3 }, { -62344, 10, -4 }, { -69246, 10, -4 }, { -69246, 10, -4 }, { -62344, 10, -4 }, { -8873, 10, -3 }, { -972, 10, -2 }, { -9493, 10, -3 }, { -9493, 10, -3 }, { -972, 10, -2 }, { -8873, 10, -3 }, { 11004, 10, -4 }, { 17907, 10, -4 }, { -27344, 10, -4 }, { -34246, 10, -4 }, { 32656, 10, -4 }, { 25753, 10, -4 }, { 17656, 10, -4 }, { 10754, 10, -4 }, { 26004, 10, -4 }, { 32907, 10, -4 }, { -3996, 10, -4 }, { 2907, 10, -4 }, { 2656, 10, -4 }, { -4246, 10, -4 }, { 47656, 10, -4 }, { 40754, 10, -4 }, { -33996, 10, -4 }, { -27093, 10, -4 }, { -18996, 10, -4 }, { -12093, 10, -4 }, { -12344, 10, -4 }, { -19246, 10, -4 }, { 41004, 10, -4 }, { 47907, 10, -4 }, { 62656, 10, -4 }, { 55754, 10, -4 }, { 56004, 10, -4 }, { 62907, 10, -4 }, { 77656, 10, -4 }, { 70754, 10, -4 }, { 71004, 10, -4 }, { 77907, 10, -4 }, { 92656, 10, -4 }, { 85754, 10, -4 }, { 86461, 10, -4 }, { 9493, 10, -3 }, { 972, 10, -2 } } } } } }, 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 { 454, 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 4 }, { 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 20 }, { 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 '00000371F07A38020000000000000000000000000000000000002C00 00000000000000000000001E00000020000814E180060200030001100040000000800000000000 0000000008000000000200800004000006000080000190C0A00000000000000000000000000000 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 "(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate" }, { 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 "(1,1-dimethyl-4-piperidin-1-iumyl) octadecyl phosphate" }, { 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 "(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate" }, { 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 "(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate" }, { 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 "(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate" }, { 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 "(1,1-dimethylpiperidin-1-ium-4-yl) stearyl phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17 -18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SZFPYBIJACMNJV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 83, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.36339614" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H52NO4P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)C" }, { 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 { 586, 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 "461.36339614" } }, count { heavy-atom 31, 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 1, tautomers -1 } } }