PC-Compounds ::= { { id { id cid 6126 }, 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 }, element { s, 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, 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 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 5, 27, 7, 8, 12, 13, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 14, 36, 37, 38, 39, 40, 41, 15, 16, 17, 19, 18, 20, 21, 42, 22, 43, 23, 44, 24, 45, 25, 46, 26, 47, 25, 48, 26, 49, 50, 51, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 24335, 10, -4 }, { 32996, 10, -4 }, { 15675, 10, -4 }, { 19335, 10, -4 }, { 29335, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2635, 10, -3 }, { 3635, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 41656, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 20981, 10, -4 }, { 2325, 10, -3 }, { 3172, 10, -3 }, { 30981, 10, -4 }, { 3945, 10, -3 }, { 4172, 10, -3 }, { 34641, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 28059, 10, -4 }, { 48671, 10, -4 }, { 0, 10, 0 }, { 627, 10, -2 }, { 1403, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 38556, 10, -4 }, { 47025, 10, -4 }, { 44756, 10, -4 } }, y { { 866, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 5135, 10, -3 }, { 5635, 10, -3 }, { 5635, 10, -3 }, { 6635, 10, -3 }, { 6635, 10, -3 }, { 7135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 8135, 10, -3 }, { 8635, 10, -3 }, { 8635, 10, -3 }, { 9635, 10, -3 }, { 8135, 10, -3 }, { 8135, 10, -3 }, { 9635, 10, -3 }, { 10135, 10, -3 }, { 8635, 10, -3 }, { 8635, 10, -3 }, { 10135, 10, -3 }, { 9635, 10, -3 }, { 9635, 10, -3 }, { 866, 10, -3 }, { 57427, 10, -4 }, { 50524, 10, -4 }, { 50524, 10, -4 }, { 57427, 10, -4 }, { 72176, 10, -4 }, { 65274, 10, -4 }, { 65274, 10, -4 }, { 72176, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 3959, 10, -3 }, { 3732, 10, -3 }, { 4579, 10, -3 }, { 9945, 10, -3 }, { 7515, 10, -3 }, { 7515, 10, -3 }, { 9945, 10, -3 }, { 10755, 10, -3 }, { 8325, 10, -3 }, { 8325, 10, -3 }, { 10755, 10, -3 }, { 9945, 10, -3 }, { 9945, 10, -3 }, { 3291, 10, -4 }, { 556, 10, -3 }, { 1403, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 17, 19, 18, 20, 21, 22, 23, 24, 25, 26, 25, 26 } } } } } }, 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 { 426, 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 2 }, { 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 '00000371E07A38004000000000000000000000000000000000003C60 80000000000000014000001E00000000000C00C118063200830000008002204200300200002000 000888000800880820228091108420002080008888071080C00E00000000000000000000000000 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 "4-benzhydrylidene-1,1-dimethyl-piperidin-1-ium;methyl sulfate" }, { 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 "4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium;methyl sulfate" }, { 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 "4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate" }, { 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 "4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate" }, { 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 "4-(diphenylmethylidene)-1,1-dimethyl-piperidin-1-ium;methy l sulfate" }, { 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 "4-benzhydrylidene-1,1-dimethyl-piperidin-1-ium;methyl sulfate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9- 5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/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 "BREMLQBSKCSNNH-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 "389.16607952" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H27NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.5" }, { 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+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=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+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=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 { 748, 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 "389.16607952" } }, count { heavy-atom 27, 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 } } }