PC-Compounds ::= { { id { id cid 25455399 }, 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, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 12, 16, 12, 14, 10, 11, 14, 14, 19, 43, 7, 8, 9, 12, 10, 31, 32, 11, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 41, 42, 17, 18, 22, 44, 45, 20, 46, 21, 47, 24, 25, 23, 48, 23, 49, 50, 51, 52, 53, 26, 28, 27, 54, 29, 55, 29, 56, 57, 58, 59, 30, 60, 61, 62 }, order { single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 7, 10, 0 }, { 55, 10, -1 }, { 6366, 10, -3 }, { 55, 10, -1 }, { 4634, 10, -3 }, { 55, 10, -1 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 5, 10, 0 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 6, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 75, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 4634, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 25, 10, -1 }, { 3768, 10, -3 }, { 55, 10, -1 }, { 3768, 10, -3 }, { 55, 10, -1 }, { 29019, 10, -4 }, { 4634, 10, -3 }, { 4634, 10, -3 }, { 69766, 10, -4 }, { 65781, 10, -4 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 4097, 10, -3 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 85, 10, -1 }, { 912, 10, -2 }, { 85, 10, -1 }, { 219, 10, -2 }, { 60369, 10, -4 }, { 3231, 10, -3 }, { 60369, 10, -4 }, { 32119, 10, -4 }, { 2365, 10, -3 }, { 25919, 10, -4 }, { 4014, 10, -3 }, { 4634, 10, -3 }, { 5254, 10, -3 } }, y { { 2884, 10, -3 }, { 375, 10, -2 }, { -1482, 10, -3 }, { 179, 10, -4 }, { -1482, 10, -3 }, { 2018, 10, -3 }, { 1518, 10, -3 }, { 1518, 10, -3 }, { 2884, 10, -3 }, { 5179, 10, -4 }, { 5179, 10, -4 }, { 2884, 10, -3 }, { 2884, 10, -3 }, { -9821, 10, -4 }, { 375, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 4616, 10, -3 }, { -2482, 10, -3 }, { 4616, 10, -3 }, { 5482, 10, -3 }, { 375, 10, -2 }, { 5482, 10, -3 }, { -2982, 10, -3 }, { -2982, 10, -3 }, { -3982, 10, -3 }, { -3982, 10, -3 }, { -2482, 10, -3 }, { -4482, 10, -3 }, { -5482, 10, -3 }, { 14103, 10, -4 }, { 21006, 10, -4 }, { 21006, 10, -4 }, { 14103, 10, -4 }, { 3096, 10, -3 }, { 34946, 10, -4 }, { -647, 10, -4 }, { 6256, 10, -4 }, { 6256, 10, -4 }, { -647, 10, -4 }, { 26719, 10, -4 }, { 22734, 10, -4 }, { -1172, 10, -3 }, { 43606, 10, -4 }, { 3962, 10, -3 }, { 32131, 10, -4 }, { 4616, 10, -3 }, { 4616, 10, -3 }, { 6019, 10, -3 }, { 313, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 6019, 10, -3 }, { -2672, 10, -3 }, { -4292, 10, -3 }, { -4292, 10, -3 }, { -19451, 10, -4 }, { -2172, 10, -3 }, { -3019, 10, -3 }, { -5482, 10, -3 }, { -6102, 10, -3 }, { -5482, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 19, 19, 20, 21, 24, 25, 26, 27 }, aid2 { 17, 18, 20, 21, 24, 25, 23, 23, 26, 27, 29, 29 } } } } } }, 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 { 565, 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 7 }, { 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 '00000371F07B30000000000000000000000000000000000000003C60 80000000000000014000001E00100000000E08E1980633C883C00400880224D258008200002102 00088801086488882032C091918620086C9602C8C827BCC8F08F08000200000200001000040000 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 "ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate" }, { 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 "1-[(2,4-dimethylanilino)-oxomethyl]-4-(2-phenylethyl)-4-pi peridinecarboxylic acid ethyl ester" }, { 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 "ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate" }, { 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 "ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate" }, { 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 "ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate" }, { 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 "1-[(2,4-dimethylphenyl)carbamoyl]-4-phenethyl-isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H32N2O3/c1-4-30-23(28)25(13-12-21-8-6-5-7-9-21 )14-16-27(17-15-25)24(29)26-22-11-10-19(2)18-20(22)3/h5-11,18H,4,12-17H2,1-3H3 ,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HPQCZOVZMRSIIZ-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 { 47, 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 "408.24129289" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H32N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)C(=O)NC2=C(C=C(C=C2)C)C)CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)C(=O)NC2=C(C=C(C=C2)C)C)CCC3=CC=CC=C3" }, { 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 { 586, 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 "408.24129289" } }, count { heavy-atom 30, 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 } } }