PC-Compounds ::= { { id { id cid 33597 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 6, 18, 13, 46, 18, 9, 10, 11, 6, 7, 8, 25, 9, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 36, 13, 14, 15, 37, 18, 19, 16, 38, 39, 17, 40, 41, 17, 42, 43, 44, 45, 20, 21, 22, 47, 23, 48, 24, 49, 24, 50, 51 }, order { single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 18, below 19, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 58065, 10, -4 }, { 43229, 10, -4 }, { 62548, 10, -4 }, { 8009, 10, -3 }, { 77502, 10, -4 }, { 67724, 10, -4 }, { 63775, 10, -4 }, { 91492, 10, -4 }, { 76384, 10, -4 }, { 60355, 10, -4 }, { 9408, 10, -3 }, { 36158, 10, -4 }, { 45817, 10, -4 }, { 32574, 10, -4 }, { 28387, 10, -4 }, { 22588, 10, -4 }, { 2, 10, 0 }, { 55477, 10, -4 }, { 48406, 10, -4 }, { 41334, 10, -4 }, { 58065, 10, -4 }, { 43923, 10, -4 }, { 60653, 10, -4 }, { 53582, 10, -4 }, { 77683, 10, -4 }, { 66915, 10, -4 }, { 57991, 10, -4 }, { 6612, 10, -3 }, { 89542, 10, -4 }, { 97431, 10, -4 }, { 82201, 10, -4 }, { 73752, 10, -4 }, { 58412, 10, -4 }, { 54497, 10, -4 }, { 100019, 10, -4 }, { 96029, 10, -4 }, { 37447, 10, -4 }, { 38563, 10, -4 }, { 31605, 10, -4 }, { 24485, 10, -4 }, { 32771, 10, -4 }, { 22913, 10, -4 }, { 16464, 10, -4 }, { 14212, 10, -4 }, { 17185, 10, -4 }, { 3724, 10, -3 }, { 35346, 10, -4 }, { 62449, 10, -4 }, { 39539, 10, -4 }, { 66642, 10, -4 }, { 55187, 10, -4 } }, y { { -7286, 10, -4 }, { -4697, 10, -4 }, { 9445, 10, -4 }, { -1836, 10, -3 }, { -28019, 10, -4 }, { -9874, 10, -4 }, { -3394, 10, -3 }, { -33108, 10, -4 }, { -4874, 10, -4 }, { -24543, 10, -4 }, { -23448, 10, -4 }, { 755, 10, -3 }, { 4962, 10, -4 }, { 16886, 10, -4 }, { 1257, 10, -4 }, { 16362, 10, -4 }, { 6703, 10, -4 }, { 2374, 10, -4 }, { 14621, 10, -4 }, { 21692, 10, -4 }, { 17209, 10, -4 }, { 31351, 10, -4 }, { 26869, 10, -4 }, { 3394, 10, -3 }, { -34217, 10, -4 }, { -3727, 10, -4 }, { -36173, 10, -4 }, { -39679, 10, -4 }, { -38993, 10, -4 }, { -34885, 10, -4 }, { -2729, 10, -4 }, { 74, 10, -3 }, { -18655, 10, -4 }, { -26575, 10, -4 }, { -25226, 10, -4 }, { -17563, 10, -4 }, { 1486, 10, -4 }, { 1849, 10, -3 }, { 2301, 10, -3 }, { -3561, 10, -4 }, { -3127, 10, -4 }, { 22554, 10, -4 }, { 17332, 10, -4 }, { 8925, 10, -4 }, { 1179, 10, -4 }, { -6302, 10, -4 }, { 20088, 10, -4 }, { 12825, 10, -4 }, { 35736, 10, -4 }, { 28473, 10, -4 }, { 39928, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 13, 19, 19, 20, 21, 22, 23 }, aid2 { 1, 2, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 448, 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 5 }, { 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 '00000371E07A30000000000000000000000000000001800000003C58 B1000000000000010000001E00000800000D54E19806300883000600880220D208020200002000 000888014808880B263280951087700024C0019B9807B8C8E08E80000000000000000000000000 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 "quinuclidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenyl-acetate" }, { 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-cyclopentyl-2-hydroxy-2-phenylacetic acid 1-azabicyclo[2.2.2]octan-3-yl ester" }, { 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-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate" }, { 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-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate" }, { 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-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate" }, { 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-cyclopentyl-2-hydroxy-2-phenyl-acetic acid quinuclidin-3-yl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H27NO3/c22-19(24-18-14-21-12-10-15(18)11-13-21 )20(23,17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,23H,4-5,8-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RFXCNPOWSCFJCD-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 { 34, 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 "329.19909372" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H27NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)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 { 498, 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 "329.19909372" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }