PC-Compounds ::= { { id { id cid 2927361 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 16, 4, 8, 14, 6, 9, 10, 6, 7, 11, 12, 24, 25, 8, 15, 13, 26, 27, 28, 29, 30, 31, 19, 20, 32, 33, 34, 16, 17, 16, 18, 35, 18, 36, 37, 21, 38, 22, 39, 23, 40, 23, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 12, 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 { { 48714, 10, -4 }, { 27696, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 60321, 10, -4 }, { 65321, 10, -4 }, { 5166, 10, -3 }, { 4166, 10, -3 }, { 29061, 10, -4 }, { 43009, 10, -4 }, { 29061, 10, -4 }, { 33073, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6166, 10, -3 }, { 4666, 10, -3 }, { 6666, 10, -3 }, { 5166, 10, -3 }, { 6166, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 6569, 10, -3 }, { 63421, 10, -4 }, { 54951, 10, -4 }, { 65321, 10, -4 }, { 71521, 10, -4 }, { 65321, 10, -4 }, { 36291, 10, -4 }, { 3856, 10, -3 }, { 4703, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6476, 10, -3 }, { 4046, 10, -3 }, { 7286, 10, -3 }, { 4856, 10, -3 }, { 6476, 10, -3 } }, y { { 31511, 10, -4 }, { 31925, 10, -4 }, { 14055, 10, -4 }, { 9055, 10, -4 }, { -5945, 10, -4 }, { -945, 10, -4 }, { -945, 10, -4 }, { 9055, 10, -4 }, { 17716, 10, -4 }, { 9055, 10, -4 }, { -14605, 10, -4 }, { -14605, 10, -4 }, { 14402, 10, -4 }, { 23299, 10, -4 }, { -6291, 10, -4 }, { 23494, 10, -4 }, { 9264, 10, -4 }, { -1153, 10, -4 }, { -14605, 10, -4 }, { -23265, 10, -4 }, { -23265, 10, -4 }, { -31925, 10, -4 }, { -31925, 10, -4 }, { -6771, 10, -4 }, { 132, 10, -4 }, { 14616, 10, -4 }, { 23085, 10, -4 }, { 20816, 10, -4 }, { 2855, 10, -4 }, { 9055, 10, -4 }, { 15255, 10, -4 }, { -11505, 10, -4 }, { -19974, 10, -4 }, { -17705, 10, -4 }, { -12491, 10, -4 }, { 12384, 10, -4 }, { -4273, 10, -4 }, { -9235, 10, -4 }, { -23265, 10, -4 }, { -23265, 10, -4 }, { -37295, 10, -4 }, { -37295, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 8, 11, 11, 13, 15, 17, 19, 20, 21, 22 }, aid2 { 12, 8, 15, 13, 19, 20, 17, 18, 18, 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 { 534, 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 0 }, { 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 1 }, { 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 '00000371E07A30000000000000000000000000000001600000003C60 80000000000058B14000001E00000000000E8C81980032C0830000008802A55250008200002500 000888018044C808203AC095B1842188608400C8C9C71C88C08F80000200000200000000040000 040000000000000000'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 "9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodec a-4(12),5,7-triene-2,3-dione" }, { 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 "9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodec a-4(12),5,7-triene-2,3-dione" }, { 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 "9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12< /SUP>]dodeca-4(12),5,7-triene-2,3-dione" }, { 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 "9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodec a-4(12),5,7-triene-2,3-dione" }, { 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 "9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodec a-4(12),5,7-triene-2,3-dione" }, { 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 "9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodec a-4(12),5,7-triene-2,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H19NO2/c1-19(2)12-20(3,13-8-5-4-6-9-13)15-11-7 -10-14-16(15)21(19)18(23)17(14)22/h4-11H,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DHDFJDUZCZOELC-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 { 39, 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 "305.141578849" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H19NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.4" }, { 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(C2=CC=CC3=C2N1C(=O)C3=O)(C)C4=CC=CC=C4)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(C2=CC=CC3=C2N1C(=O)C3=O)(C)C4=CC=CC=C4)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 { 374, 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 "305.141578849" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }