PC-Compounds ::= { { id { id cid 69238854 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 12, 26, 6, 12, 14, 6, 13, 16, 26, 43, 7, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 15, 16, 17, 19, 20, 18, 21, 38, 22, 39, 23, 40, 24, 41, 22, 42, 44, 25, 45, 25, 46, 47, 27, 48, 49, 50 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 63479, 10, -4 }, { 62862, 10, -4 }, { 45878, 10, -4 }, { 45878, 10, -4 }, { 5926, 10, -3 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 55388, 10, -4 }, { 55388, 10, -4 }, { 42788, 10, -4 }, { 63479, 10, -4 }, { 49479, 10, -4 }, { 33006, 10, -4 }, { 46389, 10, -4 }, { 62433, 10, -4 }, { 72614, 10, -4 }, { 29916, 10, -4 }, { 36607, 10, -4 }, { 70524, 10, -4 }, { 80704, 10, -4 }, { 79659, 10, -4 }, { 65952, 10, -4 }, { 75733, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 28858, 10, -4 }, { 50537, 10, -4 }, { 56769, 10, -4 }, { 73262, 10, -4 }, { 23852, 10, -4 }, { 61176, 10, -4 }, { 34691, 10, -4 }, { 69875, 10, -4 }, { 86368, 10, -4 }, { 84675, 10, -4 }, { 74444, 10, -4 }, { 81798, 10, -4 }, { 77022, 10, -4 } }, y { { 4281, 10, -4 }, { 33298, 10, -4 }, { 1493, 10, -4 }, { -14687, 10, -4 }, { 16356, 10, -4 }, { -6597, 10, -4 }, { -15257, 10, -4 }, { 2063, 10, -4 }, { -15257, 10, -4 }, { 2063, 10, -4 }, { -6597, 10, -4 }, { -1597, 10, -4 }, { -11597, 10, -4 }, { 11004, 10, -4 }, { -17475, 10, -4 }, { 18435, 10, -4 }, { 13083, 10, -4 }, { 27946, 10, -4 }, { -2742, 10, -3 }, { -13408, 10, -4 }, { 22593, 10, -4 }, { 30025, 10, -4 }, { -33298, 10, -4 }, { -19285, 10, -4 }, { -29231, 10, -4 }, { 23787, 10, -4 }, { 21708, 10, -4 }, { -21363, 10, -4 }, { -17378, 10, -4 }, { 4184, 10, -4 }, { 8169, 10, -4 }, { -17378, 10, -4 }, { -21363, 10, -4 }, { 8169, 10, -4 }, { 4184, 10, -4 }, { -2612, 10, -4 }, { -10582, 10, -4 }, { 8475, 10, -4 }, { 32553, 10, -4 }, { -29942, 10, -4 }, { -7242, 10, -4 }, { 23882, 10, -4 }, { 10459, 10, -4 }, { 35921, 10, -4 }, { -39464, 10, -4 }, { -16764, 10, -4 }, { -32875, 10, -4 }, { 15644, 10, -4 }, { 20419, 10, -4 }, { 27773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 16, 17, 19, 20, 18, 21, 22, 23, 24, 22, 25, 25 } } } } } }, 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 { 603, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 '00000371E07B30000000000000000000000000000001000000003060 C0000000000000014000001E00100000000C0881980033C083C00000A803257254008200002102 000888012074988860B2C09591942008609502C8C8271888808E00000000000000200000000000 000040000000000000'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-[2-(3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)phen yl]acetamide" }, { 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-[2-(3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)phen yl]acetamide" }, { 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-[2-(3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4- yl)phenyl]acetamide" }, { 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-[2-(3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)phen yl]acetamide" }, { 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-[2-(3-oxidanylidene-2-phenyl-1,4-diazaspiro[4.5]dec-1-en -4-yl)phenyl]ethanamide" }, { 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-[2-(3-keto-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)phe nyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O2/c1-16(26)23-18-12-6-7-13-19(18)25-21(2 7)20(17-10-4-2-5-11-17)24-22(25)14-8-3-9-15-22/h2,4-7,10-13H,3,8-9,14-15H2,1H3 ,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TUAMBTZWHLUGHK-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 { 34, 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 "361.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=CC=C1N2C(=O)C(=NC23CCCCC3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=CC=C1N2C(=O)C(=NC23CCCCC3)C4=CC=CC=C4" }, { 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 { 618, 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 "361.17902698" } }, count { heavy-atom 27, 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 } } }