PC-Compounds ::= { { id { id cid 9972881 }, 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 }, element { 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 11, 14, 11, 4, 5, 13, 6, 9, 24, 8, 10, 25, 7, 11, 26, 8, 12, 27, 28, 29, 10, 30, 31, 32, 33, 18, 19, 34, 35, 36, 15, 16, 37, 17, 38, 39, 17, 40, 41, 42, 43, 20, 44, 21, 45, 22, 46, 22, 47, 23, 48, 49, 50 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 9, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 11, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 27, 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 }, conformers { { x { { 75057, 10, -4 }, { 57747, 10, -4 }, { 7331, 10, -3 }, { 78088, 10, -4 }, { 80676, 10, -4 }, { 65878, 10, -4 }, { 57588, 10, -4 }, { 60344, 10, -4 }, { 92078, 10, -4 }, { 94666, 10, -4 }, { 66227, 10, -4 }, { 48191, 10, -4 }, { 6831, 10, -3 }, { 75406, 10, -4 }, { 68586, 10, -4 }, { 82719, 10, -4 }, { 75899, 10, -4 }, { 46454, 10, -4 }, { 4053, 10, -3 }, { 37057, 10, -4 }, { 31133, 10, -4 }, { 29397, 10, -4 }, { 2, 10, 0 }, { 75888, 10, -4 }, { 82876, 10, -4 }, { 60455, 10, -4 }, { 56832, 10, -4 }, { 60294, 10, -4 }, { 54201, 10, -4 }, { 90128, 10, -4 }, { 98017, 10, -4 }, { 100606, 10, -4 }, { 96615, 10, -4 }, { 7368, 10, -3 }, { 6521, 10, -3 }, { 62941, 10, -4 }, { 69598, 10, -4 }, { 64051, 10, -4 }, { 64357, 10, -4 }, { 87254, 10, -4 }, { 86948, 10, -4 }, { 71671, 10, -4 }, { 80434, 10, -4 }, { 51204, 10, -4 }, { 41607, 10, -4 }, { 35981, 10, -4 }, { 26384, 10, -4 }, { 1788, 10, -3 }, { 14174, 10, -4 }, { 2212, 10, -3 } }, y { { -13682, 10, -4 }, { -14286, 10, -4 }, { 29149, 10, -4 }, { 9664, 10, -4 }, { 19323, 10, -4 }, { 1007, 10, -4 }, { 6599, 10, -4 }, { 16211, 10, -4 }, { 4575, 10, -4 }, { 14235, 10, -4 }, { -8987, 10, -4 }, { 3179, 10, -4 }, { 37809, 10, -4 }, { -23676, 10, -4 }, { -30989, 10, -4 }, { -30496, 10, -4 }, { -37809, 10, -4 }, { -6669, 10, -4 }, { 9606, 10, -4 }, { -1009, 10, -3 }, { 6186, 10, -4 }, { -3662, 10, -4 }, { -7082, 10, -4 }, { 1453, 10, -4 }, { 27533, 10, -4 }, { -1999, 10, -4 }, { 445, 10, -4 }, { 22411, 10, -4 }, { 17049, 10, -4 }, { -131, 10, -3 }, { 2798, 10, -4 }, { 12457, 10, -4 }, { 2012, 10, -3 }, { 40909, 10, -4 }, { 43178, 10, -4 }, { 34709, 10, -4 }, { -21504, 10, -4 }, { -26761, 10, -4 }, { -35524, 10, -4 }, { -34724, 10, -4 }, { -25961, 10, -4 }, { -42344, 10, -4 }, { -42038, 10, -4 }, { -10655, 10, -4 }, { 15712, 10, -4 }, { -16196, 10, -4 }, { 10172, 10, -4 }, { -1256, 10, -4 }, { -9203, 10, -4 }, { -12908, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 6, 7, 12, 12, 18, 19, 20, 21 }, aid2 { 24, 25, 11, 12, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 439, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07A30000000000000000000000000006001600000003C40 00000600000000010000001E00000000000D3CE19806320883000400880220D208000200002000 0008880108008808203A80911086200026800088880798D9E39EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2 .1]octane-2-carboxylic acid cyclobutyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabi cyclo[3.2.1]octane-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxy late" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxy late" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octa ne-2-carboxylic acid cyclobutyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(2 1(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3/t15-,17+,18+,1 9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LBLVIDUIWXYVNG-AITUJVMLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.204179104" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4CCC4)N3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC4CCC4)N3C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 295, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.204179104" } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }