PC-Compounds ::= { { id { id cid 10109793 }, 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, 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 } }, 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, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 19, 13, 4, 5, 12, 6, 9, 26, 8, 10, 27, 7, 13, 28, 8, 11, 29, 30, 31, 10, 32, 33, 34, 35, 14, 15, 36, 37, 38, 16, 39, 17, 40, 18, 41, 18, 42, 20, 21, 22, 43, 44, 45, 23, 46, 24, 47, 25, 48, 25, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 29, 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 }, 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 }, { 48191, 10, -4 }, { 6831, 10, -3 }, { 66227, 10, -4 }, { 46454, 10, -4 }, { 4053, 10, -3 }, { 37057, 10, -4 }, { 31133, 10, -4 }, { 29397, 10, -4 }, { 75406, 10, -4 }, { 2, 10, 0 }, { 84235, 10, -4 }, { 66925, 10, -4 }, { 84584, 10, -4 }, { 67274, 10, -4 }, { 76104, 10, -4 }, { 78916, 10, -4 }, { 8437, 10, -3 }, { 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 }, { 51204, 10, -4 }, { 41607, 10, -4 }, { 35981, 10, -4 }, { 26384, 10, -4 }, { 1788, 10, -3 }, { 14174, 10, -4 }, { 2212, 10, -3 }, { 89493, 10, -4 }, { 61451, 10, -4 }, { 90058, 10, -4 }, { 62016, 10, -4 }, { 7632, 10, -3 } }, y { { -10755, 10, -4 }, { -11359, 10, -4 }, { 32076, 10, -4 }, { 12591, 10, -4 }, { 2225, 10, -3 }, { 3934, 10, -4 }, { 9526, 10, -4 }, { 19139, 10, -4 }, { 7502, 10, -4 }, { 17162, 10, -4 }, { 6106, 10, -4 }, { 40736, 10, -4 }, { -606, 10, -3 }, { -3742, 10, -4 }, { 12534, 10, -4 }, { -7163, 10, -4 }, { 9113, 10, -4 }, { -735, 10, -4 }, { -20748, 10, -4 }, { -4155, 10, -4 }, { -25443, 10, -4 }, { -26048, 10, -4 }, { -35437, 10, -4 }, { -36042, 10, -4 }, { -40736, 10, -4 }, { 6446, 10, -4 }, { 2723, 10, -3 }, { 928, 10, -4 }, { 3372, 10, -4 }, { 25338, 10, -4 }, { 19976, 10, -4 }, { 1617, 10, -4 }, { 5725, 10, -4 }, { 15384, 10, -4 }, { 23047, 10, -4 }, { 43836, 10, -4 }, { 46106, 10, -4 }, { 37636, 10, -4 }, { -7728, 10, -4 }, { 1864, 10, -3 }, { -13268, 10, -4 }, { 13099, 10, -4 }, { 1671, 10, -4 }, { -6275, 10, -4 }, { -9981, 10, -4 }, { -22158, 10, -4 }, { -23137, 10, -4 }, { -38348, 10, -4 }, { -39327, 10, -4 }, { -46932, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 6, 7, 11, 11, 14, 15, 16, 17, 19, 19, 21, 22, 23, 24 }, aid2 { 9, 10, 13, 11, 14, 15, 16, 17, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 465, 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 '00000371E07A30000000000000000000000000000001600000003C60 80000600000000014000001E00000000000D2CC19804320E83000400880220D208000208002020 000888010E08880C263A84B11A863A20A6C01188A80798D9E39EC0000000000000008000000000 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 "phenyl 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 "8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-ca rboxylic acid phenyl 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 "phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[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 "phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate" }, { 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 "phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate" }, { 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 "8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxyli c acid phenyl 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/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20 (23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HIQHQNWJRSNELD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "335.188529040" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.4" }, { 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)OC4=CC=CC=C4)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)C2CC3CCC(C2C(=O)OC4=CC=CC=C4)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 "335.188529040" } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }