PC-Compounds ::= { { id { id cid 57398635 }, 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, 57, 58, 59, 60, 61, 62 }, element { o, n, n, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 8, 9, 17, 5, 12, 45, 6, 7, 12, 27, 10, 11, 28, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 16, 46, 47, 48, 49, 18, 50, 51, 19, 20, 21, 24, 22, 25, 23, 52, 23, 53, 26, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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, 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 } }, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 51906, 10, -4 }, { 86906, 10, -4 }, { 51906, 10, -4 }, { 66906, 10, -4 }, { 41906, 10, -4 }, { 71906, 10, -4 }, { 71906, 10, -4 }, { 81906, 10, -4 }, { 81906, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 56906, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 96906, 10, -4 }, { 101906, 10, -4 }, { 111906, 10, -4 }, { 96906, 10, -4 }, { 116906, 10, -4 }, { 101906, 10, -4 }, { 111906, 10, -4 }, { 116906, 10, -4 }, { 86906, 10, -4 }, { 116906, 10, -4 }, { 63806, 10, -4 }, { 45205, 10, -4 }, { 6608, 10, -3 }, { 72983, 10, -4 }, { 72983, 10, -4 }, { 6608, 10, -3 }, { 8083, 10, -3 }, { 87733, 10, -4 }, { 87733, 10, -4 }, { 8083, 10, -3 }, { 37568, 10, -4 }, { 43612, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 55006, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 102733, 10, -4 }, { 9583, 10, -3 }, { 123106, 10, -4 }, { 98806, 10, -4 }, { 122276, 10, -4 }, { 120006, 10, -4 }, { 111537, 10, -4 }, { 86906, 10, -4 }, { 80706, 10, -4 }, { 86906, 10, -4 }, { 111537, 10, -4 }, { 120006, 10, -4 }, { 122276, 10, -4 } }, y { { -1287, 10, -4 }, { 7373, 10, -4 }, { 16033, 10, -4 }, { 7373, 10, -4 }, { 16033, 10, -4 }, { -1287, 10, -4 }, { 16033, 10, -4 }, { -1287, 10, -4 }, { 16033, 10, -4 }, { 7024, 10, -4 }, { 25043, 10, -4 }, { 7373, 10, -4 }, { 4798, 10, -4 }, { 27268, 10, -4 }, { 11033, 10, -4 }, { 21033, 10, -4 }, { 7373, 10, -4 }, { -1287, 10, -4 }, { -1287, 10, -4 }, { -9948, 10, -4 }, { -9948, 10, -4 }, { -18608, 10, -4 }, { -18608, 10, -4 }, { 7373, 10, -4 }, { -9948, 10, -4 }, { -27268, 10, -4 }, { 2004, 10, -4 }, { 10784, 10, -4 }, { -3408, 10, -4 }, { -7393, 10, -4 }, { 22139, 10, -4 }, { 18154, 10, -4 }, { -7393, 10, -4 }, { -3408, 10, -4 }, { 18154, 10, -4 }, { 22139, 10, -4 }, { 823, 10, -4 }, { 5644, 10, -4 }, { 26423, 10, -4 }, { 31243, 10, -4 }, { 933, 10, -4 }, { -788, 10, -4 }, { 32854, 10, -4 }, { 31134, 10, -4 }, { 21402, 10, -4 }, { 12413, 10, -4 }, { 5447, 10, -4 }, { 26619, 10, -4 }, { 19654, 10, -4 }, { 9493, 10, -4 }, { 13479, 10, -4 }, { -9948, 10, -4 }, { -23977, 10, -4 }, { 4273, 10, -4 }, { 12742, 10, -4 }, { 10473, 10, -4 }, { -3748, 10, -4 }, { -9948, 10, -4 }, { -16148, 10, -4 }, { -30368, 10, -4 }, { -32637, 10, -4 }, { -24168, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 21, 22 }, aid2 { 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 424, 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371F07B20000000000000000000000000000000000000003C40 00000600000000010000001E00100000000D28C19804320083C000008802215210008200002000 000088810804880820328091118420086096008888071480C00EC0000200001000008000040000 200000000000000000'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-cycloheptyl-1-[(2,4,6-trimethylphenyl)methyl]piperidine- 4-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-cycloheptyl-1-[(2,4,6-trimethylphenyl)methyl]-4-piperidi necarboxamide" }, { 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-cycloheptyl-1-[(2,4,6-trimethylphenyl)methyl]pipe ridine-4-carboxamide" }, { 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-cycloheptyl-1-[(2,4,6-trimethylphenyl)methyl]piperidine- 4-carboxamide" }, { 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-cycloheptyl-1-[(2,4,6-trimethylphenyl)methyl]piperidine- 4-carboxamide" }, { 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-cycloheptyl-1-(2,4,6-trimethylbenzyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H36N2O/c1-17-14-18(2)22(19(3)15-17)16-25-12-10 -20(11-13-25)23(26)24-21-8-6-4-5-7-9-21/h14-15,20-21H,4-13,16H2,1-3H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LDDXCDYPGRCOLI-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.282763776" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H36N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.5" }, { 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)CN2CCC(CC2)C(=O)NC3CCCCCC3)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)CN2CCC(CC2)C(=O)NC3CCCCCC3)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 { 323, 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 "356.282763776" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }