PC-Compounds ::= { { id { id cid 61791 }, 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, 65, 66, 67, 68, 69 }, element { o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37 }, aid2 { 16, 22, 10, 11, 12, 7, 14, 16, 16, 17, 22, 23, 8, 9, 38, 10, 39, 40, 11, 41, 42, 43, 44, 45, 46, 13, 47, 48, 15, 49, 50, 17, 20, 18, 19, 23, 21, 26, 28, 27, 29, 24, 51, 25, 52, 30, 25, 53, 54, 31, 55, 32, 56, 33, 57, 34, 58, 35, 59, 60, 36, 61, 37, 62, 36, 63, 37, 64, 65, 66, 67, 68, 69 }, order { double, double, single, single, single, single, single, single, single, single, single, triple, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 62619, 10, -4 }, { 43211, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 5309, 10, -3 }, { 49889, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 59209, 10, -4 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 72101, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 75208, 10, -4 }, { 81606, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 62596, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84993, 10, -4 }, { 89049, 10, -4 }, { 68529, 10, -4 }, { 83668, 10, -4 }, { 59674, 10, -4 }, { 88099, 10, -4 }, { 98554, 10, -4 }, { 71636, 10, -4 }, { 93174, 10, -4 }, { 62781, 10, -4 }, { 81421, 10, -4 }, { 100616, 10, -4 }, { 5403, 10, -3 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 46112, 10, -4 }, { 40179, 10, -4 }, { 6825, 10, -3 }, { 66607, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 89133, 10, -4 }, { 8777, 10, -3 }, { 62462, 10, -4 }, { 79054, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 94166, 10, -4 }, { 103169, 10, -4 }, { 67495, 10, -4 }, { 94452, 10, -4 }, { 56888, 10, -4 }, { 64707, 10, -4 }, { 68674, 10, -4 }, { 83347, 10, -4 }, { 10651, 10, -3 } }, y { { -28516, 10, -4 }, { -53511, 10, -4 }, { 8047, 10, -4 }, { -20468, 10, -4 }, { -36563, 10, -4 }, { 35333, 10, -4 }, { -10963, 10, -4 }, { -352, 10, -3 }, { -8901, 10, -4 }, { 5985, 10, -4 }, { 604, 10, -4 }, { 17552, 10, -4 }, { 19615, 10, -4 }, { -23516, 10, -4 }, { 2912, 10, -3 }, { -28516, 10, -4 }, { -33516, 10, -4 }, { 38625, 10, -4 }, { 26013, 10, -4 }, { -18516, 10, -4 }, { -38516, 10, -4 }, { -46068, 10, -4 }, { 32226, 10, -4 }, { -23516, 10, -4 }, { -33516, 10, -4 }, { 40687, 10, -4 }, { 32692, 10, -4 }, { 46068, 10, -4 }, { 16228, 10, -4 }, { -4813, 10, -3 }, { 50193, 10, -4 }, { 29585, 10, -4 }, { 55573, 10, -4 }, { 13122, 10, -4 }, { -57636, 10, -4 }, { 57636, 10, -4 }, { 198, 10, -2 }, { -15578, 10, -4 }, { -6, 10, -2 }, { -8399, 10, -4 }, { -15098, 10, -4 }, { -9774, 10, -4 }, { 12182, 10, -4 }, { 6859, 10, -4 }, { -2316, 10, -4 }, { 5483, 10, -4 }, { 23749, 10, -4 }, { 18426, 10, -4 }, { 13418, 10, -4 }, { 18741, 10, -4 }, { -12316, 10, -4 }, { -44716, 10, -4 }, { -20416, 10, -4 }, { -36616, 10, -4 }, { 36073, 10, -4 }, { 38758, 10, -4 }, { 4479, 10, -3 }, { 12088, 10, -4 }, { -47257, 10, -4 }, { -41934, 10, -4 }, { 51471, 10, -4 }, { 33726, 10, -4 }, { 60188, 10, -4 }, { 7055, 10, -4 }, { -59562, 10, -4 }, { -63529, 10, -4 }, { -55709, 10, -4 }, { 63529, 10, -4 }, { 17874, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 14, 14, 17, 18, 18, 19, 19, 20, 21, 24, 26, 27, 28, 29, 31, 32, 33, 34 }, aid2 { 14, 16, 16, 17, 17, 20, 21, 26, 28, 27, 29, 24, 25, 25, 31, 32, 33, 34, 36, 37, 36, 37 } } } } } }, 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 { 827, 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 4 }, { 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 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 '00000371F07BB0000000000000000000000000000001600000003C60 C1000000000058015000001E00000000000E28C1980433C0830000009806255250008200002102 0008880108748888E022C0D191942008688722C8C82F1080C00F80000000000000200000000000 000040000000000000'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 "4-[4-(2-oxo-3-propanoyl-benzimidazol-1-yl)-1-piperidyl]-2, 2-diphenyl-butanenitrile" }, { 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 "4-[4-[2-oxo-3-(1-oxopropyl)-1-benzimidazolyl]-1-piperidiny l]-2,2-diphenylbutanenitrile" }, { 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 "4-[4-(2-oxo-3-propanoylbenzimidazol-1-yl)piperidin-1-yl]-2 ,2-diphenylbutanenitrile" }, { 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 "4-[4-(2-oxo-3-propanoylbenzimidazol-1-yl)piperidin-1-yl]-2 ,2-diphenylbutanenitrile" }, { 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 "4-[4-(2-oxidanylidene-3-propanoyl-benzimidazol-1-yl)piperi din-1-yl]-2,2-diphenyl-butanenitrile" }, { 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 "4-[4-(2-keto-3-propionyl-benzimidazol-1-yl)piperidino]-2,2 -diphenyl-butyronitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(3 0(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-2 5/h3-16,26H,2,17-22H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FLKWNFFCSSJANB-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "492.25252628" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H32N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4) C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4) C5=CC=CC=C5" }, { 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 { 676, 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 "492.25252628" } }, count { heavy-atom 37, 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 } } }