PC-Compounds ::= { { id { id cid 3111211 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 10, 11, 31, 5, 6, 8, 20, 5, 7, 9, 21, 22, 23, 7, 10, 24, 25, 26, 9, 27, 28, 29, 30, 12, 13, 14, 17, 15, 18, 16, 32, 16, 33, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 8, below 20, parity any, type tetrahedral }, tetrahedral { center 4, above 5, top 7, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 10, below 24, 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 }, conformers { { x { { 55622, 10, -4 }, { 39924, 10, -4 }, { 67839, 10, -4 }, { 70427, 10, -4 }, { 63061, 10, -4 }, { 54112, 10, -4 }, { 50692, 10, -4 }, { 81828, 10, -4 }, { 84417, 10, -4 }, { 49886, 10, -4 }, { 35698, 10, -4 }, { 25736, 10, -4 }, { 41434, 10, -4 }, { 2151, 10, -3 }, { 37207, 10, -4 }, { 27245, 10, -4 }, { 2, 10, 0 }, { 51395, 10, -4 }, { 23019, 10, -4 }, { 6802, 10, -3 }, { 70287, 10, -4 }, { 66239, 10, -4 }, { 5693, 10, -3 }, { 58432, 10, -4 }, { 48749, 10, -4 }, { 44834, 10, -4 }, { 79879, 10, -4 }, { 87768, 10, -4 }, { 90356, 10, -4 }, { 86366, 10, -4 }, { 36368, 10, -4 }, { 15333, 10, -4 }, { 40764, 10, -4 }, { 25079, 10, -4 }, { 16444, 10, -4 }, { 14921, 10, -4 }, { 51936, 10, -4 }, { 57572, 10, -4 }, { 50855, 10, -4 }, { 174, 10, -2 }, { 20399, 10, -4 }, { 28638, 10, -4 } }, y { { -6864, 10, -4 }, { 456, 10, -4 }, { 16311, 10, -4 }, { 2597, 10, -3 }, { 35796, 10, -4 }, { 10391, 10, -4 }, { 19788, 10, -4 }, { 11223, 10, -4 }, { 20882, 10, -4 }, { 1328, 10, -4 }, { -8607, 10, -4 }, { -9479, 10, -4 }, { -16799, 10, -4 }, { -18542, 10, -4 }, { -25862, 10, -4 }, { -26733, 10, -4 }, { -1287, 10, -4 }, { -15927, 10, -4 }, { -35796, 10, -4 }, { 10114, 10, -4 }, { 19772, 10, -4 }, { 4112, 10, -3 }, { 36716, 10, -4 }, { 5943, 10, -4 }, { 25675, 10, -4 }, { 17756, 10, -4 }, { 5337, 10, -4 }, { 9445, 10, -4 }, { 19104, 10, -4 }, { 26768, 10, -4 }, { 5535, 10, -4 }, { -19082, 10, -4 }, { -3094, 10, -3 }, { 2269, 10, -4 }, { 3792, 10, -4 }, { -4843, 10, -4 }, { -22103, 10, -4 }, { -15387, 10, -4 }, { -9751, 10, -4 }, { -33176, 10, -4 }, { -41415, 10, -4 }, { -38416, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 6, 11, 11, 12, 13, 14, 15 }, aid2 { 8, 9, 10, 12, 13, 14, 15, 16, 16 } } } } } }, 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 { 341, 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 1 }, { 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 2 }, { 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 '00000371E07A20000000000000000000000000000001830000003060 00000000000000010000001E00100000000D0881980032C082C000008802255250008200002100 00008801004488082032C09191842008609400C8C8071888C08E88000200000200001000040000 240001000008000000'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 "N-(2,4,6-trimethylphenyl)norbornane-2-carboxamide" }, { 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 "N-(2,4,6-trimethylphenyl)-2-bicyclo[2.2.1]heptanecarboxami de" }, { 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 "N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-ca rboxamide" }, { 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 "N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxami de" }, { 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 "N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxami de" }, { 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 "N-mesitylnorbornane-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9- 13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SIQGKPGBLYKQBB-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 { 42, 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 "257.177964357" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H23NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "257.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)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 { 291, 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 "257.177964357" } }, count { heavy-atom 19, 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 1, tautomers 3 } } }