PC-Compounds ::= { { id { id cid 24978678 }, 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, 63, 64 }, element { o, o, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 12, 15, 24, 25, 29, 27, 30, 9, 11, 13, 12, 14, 38, 9, 10, 12, 33, 34, 35, 11, 36, 37, 15, 16, 17, 39, 40, 18, 20, 41, 19, 42, 43, 21, 44, 22, 23, 21, 45, 46, 25, 47, 26, 48, 28, 49, 50, 27, 27, 51, 52, 53, 54, 31, 55, 56, 32, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 33, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 115054, 10, -4 }, { 71962, 10, -4 }, { 88353, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 100109, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 90327, 10, -4 }, { 98418, 10, -4 }, { 105109, 10, -4 }, { 80622, 10, -4 }, { 104176, 10, -4 }, { 71962, 10, -4 }, { 98298, 10, -4 }, { 114121, 10, -4 }, { 71962, 10, -4 }, { 102366, 10, -4 }, { 63301, 10, -4 }, { 118189, 10, -4 }, { 112311, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 82475, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 7253, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 89606, 10, -4 }, { 84127, 10, -4 }, { 89679, 10, -4 }, { 103433, 10, -4 }, { 95318, 10, -4 }, { 85991, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 117766, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 98721, 10, -4 }, { 124355, 10, -4 }, { 114833, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 80766, 10, -4 }, { 88048, 10, -4 }, { 40611, 10, -4 }, { 73178, 10, -4 }, { 66364, 10, -4 }, { 71882, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -20103, 10, -4 }, { -17785, 10, -4 }, { -45989, 10, -4 }, { 42215, 10, -4 }, { 32215, 10, -4 }, { -29809, 10, -4 }, { -2785, 10, -4 }, { -17785, 10, -4 }, { -2773, 10, -3 }, { -13717, 10, -4 }, { -21149, 10, -4 }, { -12785, 10, -4 }, { -38944, 10, -4 }, { 2215, 10, -4 }, { -47035, 10, -4 }, { -3999, 10, -3 }, { 12215, 10, -4 }, { -5617, 10, -3 }, { 17215, 10, -4 }, { -49125, 10, -4 }, { -57215, 10, -4 }, { 27215, 10, -4 }, { 12215, 10, -4 }, { -54079, 10, -4 }, { 32215, 10, -4 }, { 17215, 10, -4 }, { 27215, 10, -4 }, { -53034, 10, -4 }, { 47215, 10, -4 }, { 27215, 10, -4 }, { 57215, 10, -4 }, { 32215, 10, -4 }, { -11593, 10, -4 }, { -2773, 10, -3 }, { -33896, 10, -4 }, { -10073, 10, -4 }, { -8348, 10, -4 }, { 315, 10, -4 }, { 3292, 10, -4 }, { -3611, 10, -4 }, { -34974, 10, -4 }, { 11139, 10, -4 }, { 18041, 10, -4 }, { -61186, 10, -4 }, { -49773, 10, -4 }, { -62879, 10, -4 }, { 30315, 10, -4 }, { 6015, 10, -4 }, { -60039, 10, -4 }, { -56797, 10, -4 }, { 14115, 10, -4 }, { -46868, 10, -4 }, { -52386, 10, -4 }, { -592, 10, -2 }, { 41389, 10, -4 }, { 48292, 10, -4 }, { 22466, 10, -4 }, { 22466, 10, -4 }, { 57215, 10, -4 }, { 63415, 10, -4 }, { 57215, 10, -4 }, { 37585, 10, -4 }, { 35315, 10, -4 }, { 26846, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 13, 13, 15, 16, 18, 19, 19, 20, 22, 23, 25, 26 }, aid2 { 12, 15, 16, 18, 20, 21, 22, 23, 21, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 601, 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 5 }, { 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 11 }, { 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 '00000371F07B38000000000000000000000000000001600000003060 00000000000000014000001E00100000000D0CE1980632C683C004008802255250008208002122 000888810FEC880F263AC4F19B87382AE4D611DAE80795D0B20E20000100000050004000020000 00A000000000000000'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-(3,4-diethoxyphenyl)ethyl]-1-(2-ethoxyphenyl)-5-oxo-p yrrolidine-3-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-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-ethoxyphenyl)-5-oxo-3 -pyrrolidinecarboxamide" }, { 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-(3,4-diethoxyphenyl)ethyl]-1-(2-ethoxyphenyl)- 5-oxopyrrolidine-3-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-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-ethoxyphenyl)-5-oxopy rrolidine-3-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-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-ethoxyphenyl)-5-oxida nylidene-pyrrolidine-3-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-[2-(3,4-diethoxyphenyl)ethyl]-5-keto-1-o-phenetyl-pyrrol idine-3-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/C25H32N2O5/c1-4-30-21-10-8-7-9-20(21)27-17-19(16- 24(27)28)25(29)26-14-13-18-11-12-22(31-5-2)23(15-18)32-6-3/h7-12,15,19H,4-6,13 -14,16-17H2,1-3H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HWNSJSNISLQGHU-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 { 32, 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 "440.23112213" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H32N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)CCNC(=O)C2CC(=O)N(C2)C3=CC=CC=C3OCC)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)CCNC(=O)C2CC(=O)N(C2)C3=CC=CC=C3OCC)OCC" }, { 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 { 771, 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 "440.23112213" } }, count { heavy-atom 32, 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 } } }