PC-Compounds ::= { { id { id cid 6646 }, 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 }, element { br, o, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 15, 15, 16, 41, 6, 7, 13, 14, 8, 10, 23, 9, 11, 24, 9, 25, 26, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 17, 40, 18, 19, 20, 42, 21, 43, 22, 44, 22, 45, 46 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 11, below 24, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 17, below 40, parity any, type tetrahedral } }, 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 }, conformers { { x { { 105518, 10, -4 }, { 29829, 10, -4 }, { 35753, 10, -4 }, { 11036, 10, -4 }, { 54949, 10, -4 }, { 62315, 10, -4 }, { 59727, 10, -4 }, { 76304, 10, -4 }, { 73716, 10, -4 }, { 41983, 10, -4 }, { 47517, 10, -4 }, { 39226, 10, -4 }, { 55994, 10, -4 }, { 45813, 10, -4 }, { 28093, 10, -4 }, { 18696, 10, -4 }, { 1696, 10, -3 }, { 2462, 10, -3 }, { 7563, 10, -4 }, { 22884, 10, -4 }, { 5826, 10, -4 }, { 13486, 10, -4 }, { 66009, 10, -4 }, { 60555, 10, -4 }, { 82244, 10, -4 }, { 78254, 10, -4 }, { 71767, 10, -4 }, { 79656, 10, -4 }, { 41932, 10, -4 }, { 3584, 10, -3 }, { 43458, 10, -4 }, { 51683, 10, -4 }, { 38471, 10, -4 }, { 6216, 10, -3 }, { 56642, 10, -4 }, { 49828, 10, -4 }, { 48335, 10, -4 }, { 4015, 10, -3 }, { 43292, 10, -4 }, { 1287, 10, -3 }, { 5209, 10, -4 }, { 30446, 10, -4 }, { 2813, 10, -4 }, { 27633, 10, -4 }, { 0, 10, 0 }, { 1241, 10, -3 } }, y { { 42591, 10, -4 }, { 48918, 10, -4 }, { 32642, 10, -4 }, { 42078, 10, -4 }, { 74889, 10, -4 }, { 65062, 10, -4 }, { 55403, 10, -4 }, { 59974, 10, -4 }, { 50315, 10, -4 }, { 61951, 10, -4 }, { 46747, 10, -4 }, { 52338, 10, -4 }, { 84834, 10, -4 }, { 78956, 10, -4 }, { 3907, 10, -3 }, { 3565, 10, -3 }, { 25802, 10, -4 }, { 19374, 10, -4 }, { 22382, 10, -4 }, { 9526, 10, -4 }, { 12534, 10, -4 }, { 6106, 10, -4 }, { 70042, 10, -4 }, { 49259, 10, -4 }, { 58196, 10, -4 }, { 6586, 10, -3 }, { 44429, 10, -4 }, { 48537, 10, -4 }, { 68151, 10, -4 }, { 62789, 10, -4 }, { 42059, 10, -4 }, { 42155, 10, -4 }, { 46185, 10, -4 }, { 84186, 10, -4 }, { 91, 10, -1 }, { 85482, 10, -4 }, { 8462, 10, -3 }, { 81478, 10, -4 }, { 73292, 10, -4 }, { 3353, 10, -3 }, { 39957, 10, -4 }, { 21495, 10, -4 }, { 26367, 10, -4 }, { 5541, 10, -4 }, { 10413, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 16, 17, 17, 18, 19, 20, 21 }, aid2 { 8, 9, 4, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 374, 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 1 }, { 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 4 }, { 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 '00000371E07A30000010000000000000000000000001600000003C40 00000600000000010000001E00000800000C3CE19806320883000600880220D208020200002000 0008880148088809363280951086700026C0018B980798C8A08E00000000000000000000000000 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 "(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenyl-acetate;bromide" }, { 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-hydroxy-2-phenylacetic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester;bromide" }, { 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 "(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;bromide" }, { 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 "(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;bromide" }, { 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 "(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxidanyl-2-phenyl-ethanoate;bromide" }, { 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-hydroxy-2-phenyl-acetic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21 -17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;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 "FUFVKLQESJNNAN-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 "369.09396" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H24BrNO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.3" }, { 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+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]" }, { 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(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]" }, { 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 { 465, 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 "369.09396" } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }