PC-Compounds ::= { { id { id cid 67899338 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 17, 23, 46, 17, 18, 41, 5, 11, 12, 13, 6, 7, 8, 24, 25, 9, 14, 10, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 38, 15, 39, 16, 17, 40, 19, 20, 21, 42, 22, 43, 23, 44, 23, 45 }, order { double, 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, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 64612, 10, -4 }, { 26131, 10, -4 }, { 5107, 10, -3 }, { 76943, 10, -4 }, { 84761, 10, -4 }, { 93701, 10, -4 }, { 84761, 10, -4 }, { 102761, 10, -4 }, { 93701, 10, -4 }, { 102761, 10, -4 }, { 74718, 10, -4 }, { 83178, 10, -4 }, { 67194, 10, -4 }, { 76943, 10, -4 }, { 67194, 10, -4 }, { 62855, 10, -4 }, { 60959, 10, -4 }, { 44835, 10, -4 }, { 34947, 10, -4 }, { 48489, 10, -4 }, { 28712, 10, -4 }, { 42254, 10, -4 }, { 32366, 10, -4 }, { 97637, 10, -4 }, { 89655, 10, -4 }, { 10887, 10, -3 }, { 104852, 10, -4 }, { 89655, 10, -4 }, { 97637, 10, -4 }, { 104852, 10, -4 }, { 10887, 10, -3 }, { 80762, 10, -4 }, { 73338, 10, -4 }, { 68673, 10, -4 }, { 88025, 10, -4 }, { 87043, 10, -4 }, { 7833, 10, -3 }, { 63328, 10, -4 }, { 78322, 10, -4 }, { 56655, 10, -4 }, { 48805, 10, -4 }, { 32682, 10, -4 }, { 5462, 10, -3 }, { 22582, 10, -4 }, { 44519, 10, -4 }, { 2, 10, 0 } }, y { { -13323, 10, -4 }, { -33798, 10, -4 }, { -2524, 10, -4 }, { 24048, 10, -4 }, { 17813, 10, -4 }, { 2316, 10, -3 }, { 7813, 10, -4 }, { 18022, 10, -4 }, { 2467, 10, -4 }, { 7605, 10, -4 }, { 33798, 10, -4 }, { 31867, 10, -4 }, { 21823, 10, -4 }, { 1578, 10, -4 }, { 3804, 10, -4 }, { 12813, 10, -4 }, { -4015, 10, -4 }, { -10343, 10, -4 }, { -8852, 10, -4 }, { -19651, 10, -4 }, { -1667, 10, -3 }, { -2747, 10, -3 }, { -25979, 10, -4 }, { 2795, 10, -3 }, { 27858, 10, -4 }, { 16961, 10, -4 }, { 23858, 10, -4 }, { -2231, 10, -4 }, { -2323, 10, -4 }, { 1768, 10, -4 }, { 8666, 10, -4 }, { 35177, 10, -4 }, { 39842, 10, -4 }, { 32418, 10, -4 }, { 28001, 10, -4 }, { 36714, 10, -4 }, { 35732, 10, -4 }, { 2667, 10, -3 }, { -4466, 10, -4 }, { 12813, 10, -4 }, { 3247, 10, -4 }, { -3081, 10, -4 }, { -20575, 10, -4 }, { -15746, 10, -4 }, { -33241, 10, -4 }, { -32873, 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 "2021.05.07" }, 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 { 56, 10, 1 } }, { 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07A30000000000000000000000000000000000000003040 00000400000000010000001E00100800000E0C81900032C682C002008802255250008200002122 00088801066CC8082622C2919384700864D411C8D987B0C0C00D00400000000000000080000000 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 "N-(4-hydroxyphenyl)-9,9-dimethyl-1,2,3,4-tetrahydrobenzo[7 ]annulene-6-carboxamide" }, { 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 "N-(4-hydroxyphenyl)-9,9-dimethyl-1,2,3,4-tetrahydrobenzo[7 ]annulene-6-carboxamide" }, { 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 "N-(4-hydroxyphenyl)-9,9-dimethyl-1,2,3,4-tetrahydro benzo[7]annulene-6-carboxamide" }, { 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 "N-(4-hydroxyphenyl)-9,9-dimethyl-1,2,3,4-tetrahydrobenzo[7 ]annulene-6-carboxamide" }, { 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 "N-(4-hydroxyphenyl)-9,9-dimethyl-1,2,3,4-tetrahydrobenzo[7 ]annulene-6-carboxamide" }, { 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 "N-(4-hydroxyphenyl)-9,9-dimethyl-1,2,3,4-tetrahydrobenzocy cloheptene-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23NO2/c1-20(2)12-11-15(13-14-5-3-4-6-18(14)20 )19(23)21-16-7-9-17(22)10-8-16/h7-13,22H,3-6H2,1-2H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WWLVOIUEKFDFOZ-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 { 42, 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 "309.172878976" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C=CC(=CC2=C1CCCC2)C(=O)NC3=CC=C(C=C3)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C=CC(=CC2=C1CCCC2)C(=O)NC3=CC=C(C=C3)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 493, 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 "309.172878976" } }, count { heavy-atom 23, 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 } } }