PC-Compounds ::= { { id { id cid 102669 }, 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 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21 }, aid2 { 10, 12, 8, 15, 16, 10, 12, 30, 6, 7, 9, 10, 8, 22, 23, 11, 24, 25, 26, 27, 13, 14, 12, 28, 29, 17, 31, 18, 32, 19, 33, 34, 20, 35, 36, 21, 37, 21, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 10, 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 }, conformers { { x { { 7232, 10, -3 }, { 55, 10, -1 }, { 35, 10, -1 }, { 6366, 10, -3 }, { 55, 10, -1 }, { 5, 10, 0 }, { 4634, 10, -3 }, { 4, 10, 0 }, { 6, 10, 0 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 55, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 6, 10, 0 }, { 75, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 7, 10, 0 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 6903, 10, -3 }, { 488, 10, -2 }, { 731, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 569, 10, -2 }, { 812, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 731, 10, -2 } }, y { { -2321, 10, -4 }, { -3232, 10, -3 }, { 15, 10, -1 }, { -1732, 10, -3 }, { -2321, 10, -4 }, { 634, 10, -3 }, { -7321, 10, -4 }, { 634, 10, -3 }, { 634, 10, -3 }, { -7321, 10, -4 }, { -1732, 10, -3 }, { -2232, 10, -3 }, { 15, 10, -1 }, { 634, 10, -3 }, { 15, 10, -1 }, { 2366, 10, -3 }, { 2366, 10, -3 }, { 15, 10, -1 }, { 2366, 10, -3 }, { 3232, 10, -3 }, { 2366, 10, -3 }, { 846, 10, -3 }, { 12446, 10, -4 }, { -1494, 10, -4 }, { -8397, 10, -4 }, { 4219, 10, -4 }, { 234, 10, -4 }, { -16244, 10, -4 }, { -23147, 10, -4 }, { -2042, 10, -3 }, { 15, 10, -1 }, { 97, 10, -3 }, { 1288, 10, -3 }, { 8894, 10, -4 }, { 19675, 10, -4 }, { 27646, 10, -4 }, { 2903, 10, -3 }, { 15, 10, -1 }, { 2676, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 3542, 10, -3 }, { 3769, 10, -3 }, { 2922, 10, -3 }, { 2903, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 9, 9, 13, 14, 17, 18 }, aid2 { 6, 13, 14, 17, 18, 21, 21 } } } } } }, 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 { 373, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07B30000000000000000000000000000000000000003C40 00000000000000010000001E00100000000E00C19804320083C000008802215210000200002000 000888010800880820328095118420002094208888071C8BC08F80000000000000000000000000 000000000000000000'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 "3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-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 "3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-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 "3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-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 "3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-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 "3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-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 "3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-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/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)1 1-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BFMBKRQFMIILCH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 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 "288.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCC1(CCC(=O)NC1=O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCC1(CCC(=O)NC1=O)C2=CC=CC=C2" }, { 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 { 494, 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 "288.183778013" } }, count { heavy-atom 21, 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 } } }