PC-Compounds ::= { { id { id cid 160883 }, 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 }, element { 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, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 9, 12, 17, 17, 20, 53, 6, 7, 13, 14, 8, 10, 27, 9, 11, 28, 9, 29, 30, 12, 31, 32, 12, 33, 34, 35, 15, 36, 37, 38, 39, 40, 16, 41, 42, 18, 43, 44, 19, 45, 46, 47, 20, 21, 48, 49, 50, 22, 23, 24, 51, 25, 52, 26, 54, 26, 55, 56 }, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 10, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 9, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 21, bottom 20, below 48, parity counterclockwise, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 107792, 10, -4 }, { 54064, 10, -4 }, { 58547, 10, -4 }, { 25087, 10, -4 }, { 8899, 10, -3 }, { 84212, 10, -4 }, { 81624, 10, -4 }, { 97939, 10, -4 }, { 101359, 10, -4 }, { 71495, 10, -4 }, { 67307, 10, -4 }, { 63724, 10, -4 }, { 87945, 10, -4 }, { 98125, 10, -4 }, { 78809, 10, -4 }, { 77764, 10, -4 }, { 51476, 10, -4 }, { 68628, 10, -4 }, { 41817, 10, -4 }, { 34746, 10, -4 }, { 39229, 10, -4 }, { 463, 10, -2 }, { 2957, 10, -3 }, { 43712, 10, -4 }, { 26981, 10, -4 }, { 34052, 10, -4 }, { 86412, 10, -4 }, { 79424, 10, -4 }, { 95818, 10, -4 }, { 10348, 10, -3 }, { 75341, 10, -4 }, { 67086, 10, -4 }, { 61229, 10, -4 }, { 67498, 10, -4 }, { 59575, 10, -4 }, { 89445, 10, -4 }, { 9413, 10, -3 }, { 95604, 10, -4 }, { 103789, 10, -4 }, { 100647, 10, -4 }, { 77309, 10, -4 }, { 72624, 10, -4 }, { 79264, 10, -4 }, { 83949, 10, -4 }, { 66107, 10, -4 }, { 62964, 10, -4 }, { 7115, 10, -3 }, { 35828, 10, -4 }, { 32126, 10, -4 }, { 39825, 10, -4 }, { 52289, 10, -4 }, { 25186, 10, -4 }, { 20703, 10, -4 }, { 48096, 10, -4 }, { 20993, 10, -4 }, { 32448, 10, -4 } }, y { { -5207, 10, -4 }, { -5263, 10, -4 }, { -21994, 10, -4 }, { -13028, 10, -4 }, { 18463, 10, -4 }, { -1022, 10, -4 }, { 8637, 10, -4 }, { -6942, 10, -4 }, { 2455, 10, -4 }, { -8968, 10, -4 }, { 6661, 10, -4 }, { -2675, 10, -4 }, { 28409, 10, -4 }, { 22531, 10, -4 }, { 32476, 10, -4 }, { 42421, 10, -4 }, { -14923, 10, -4 }, { 46489, 10, -4 }, { -17511, 10, -4 }, { -1044, 10, -3 }, { -2717, 10, -3 }, { -34241, 10, -4 }, { -29758, 10, -4 }, { -439, 10, -2 }, { -39418, 10, -4 }, { -46489, 10, -4 }, { -9232, 10, -4 }, { 16848, 10, -4 }, { -12768, 10, -4 }, { 8281, 10, -4 }, { -13832, 10, -4 }, { -13327, 10, -4 }, { 7884, 10, -4 }, { 12858, 10, -4 }, { 1932, 10, -4 }, { 34424, 10, -4 }, { 27976, 10, -4 }, { 28195, 10, -4 }, { 25053, 10, -4 }, { 16867, 10, -4 }, { 2646, 10, -3 }, { 32908, 10, -4 }, { 48437, 10, -4 }, { 41989, 10, -4 }, { 40825, 10, -4 }, { 4901, 10, -3 }, { 52153, 10, -4 }, { -19116, 10, -4 }, { -4821, 10, -4 }, { -6884, 10, -4 }, { -32636, 10, -4 }, { -25374, 10, -4 }, { -8644, 10, -4 }, { -48284, 10, -4 }, { -41022, 10, -4 }, { -52477, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 27, 28, 1, 1, 20, 22, 23, 24, 25, 26, 26 } } } } } }, charge 1, 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 { 5, 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 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 8 }, { 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 '00000371E07A38000000000000000000000012000001600000003C58 80000600000000010000001E00000800000D3CE19806320883000600880220D208000200002000 000888010800880A303680951087600027E001988807D8E8EC8E80000000000000000000000000 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 "[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3 .1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenyl-propanoate" }, { 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 "(2S)-3-hydroxy-2-phenylpropanoic acid [(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-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 "[(1R,2R,4S,5S)-9-butyl-9-methy l-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate" }, { 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 "[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3 .1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate" }, { 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 "[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3 .1.02,4]nonan-7-yl] (2S)-3-oxidanyl-2-phenyl-propanoate" }, { 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 "(2S)-3-hydroxy-2-phenyl-propionic acid [(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-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/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19( 17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+ 1/t15?,16-,17-,18+,19-,20+,22?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YBCNXCRZPWQOBR-MWGADRMYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "360.21748344" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30NO4+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO) C4=CC=CC=C4)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 { 591, 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 "360.21748344" } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }