PC-Compounds ::= { { id { id cid 53300693 }, 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, 70, 71, 72, 73, 74, 75, 76, 77 }, element { f, f, f, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 47 }, aid2 { 47, 47, 47, 20, 48, 77, 48, 16, 17, 18, 13, 19, 20, 20, 21, 60, 32, 34, 33, 36, 46, 14, 15, 49, 16, 50, 51, 17, 52, 53, 54, 55, 56, 57, 22, 58, 59, 21, 23, 24, 25, 26, 27, 61, 28, 62, 29, 63, 30, 64, 28, 65, 66, 31, 67, 31, 68, 32, 33, 35, 36, 37, 38, 39, 40, 41, 69, 43, 70, 44, 71, 42, 72, 42, 73, 46, 45, 74, 45, 75, 76, 48 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 46896, 10, -4 }, { 43235, 10, -4 }, { 56896, 10, -4 }, { 69691, 10, -4 }, { 69216, 10, -4 }, { 60556, 10, -4 }, { 87243, 10, -4 }, { 87243, 10, -4 }, { 82243, 10, -4 }, { 43942, 10, -4 }, { 43942, 10, -4 }, { 0, 10, 0 }, { 87243, 10, -4 }, { 95904, 10, -4 }, { 78583, 10, -4 }, { 95904, 10, -4 }, { 78583, 10, -4 }, { 87243, 10, -4 }, { 95291, 10, -4 }, { 79196, 10, -4 }, { 92184, 10, -4 }, { 78583, 10, -4 }, { 105076, 10, -4 }, { 98863, 10, -4 }, { 78583, 10, -4 }, { 69923, 10, -4 }, { 111754, 10, -4 }, { 108648, 10, -4 }, { 69923, 10, -4 }, { 61263, 10, -4 }, { 61263, 10, -4 }, { 52602, 10, -4 }, { 52602, 10, -4 }, { 35282, 10, -4 }, { 61263, 10, -4 }, { 35282, 10, -4 }, { 26343, 10, -4 }, { 61263, 10, -4 }, { 69923, 10, -4 }, { 26343, 10, -4 }, { 17282, 10, -4 }, { 17282, 10, -4 }, { 69923, 10, -4 }, { 78583, 10, -4 }, { 78583, 10, -4 }, { 8641, 10, -4 }, { 51896, 10, -4 }, { 60556, 10, -4 }, { 92613, 10, -4 }, { 10201, 10, -3 }, { 98024, 10, -4 }, { 76463, 10, -4 }, { 72477, 10, -4 }, { 98024, 10, -4 }, { 10201, 10, -3 }, { 72477, 10, -4 }, { 76463, 10, -4 }, { 89364, 10, -4 }, { 93349, 10, -4 }, { 78582, 10, -4 }, { 107002, 10, -4 }, { 96936, 10, -4 }, { 83953, 10, -4 }, { 69923, 10, -4 }, { 117821, 10, -4 }, { 112788, 10, -4 }, { 69923, 10, -4 }, { 55893, 10, -4 }, { 26414, 10, -4 }, { 55893, 10, -4 }, { 69923, 10, -4 }, { 26414, 10, -4 }, { 11924, 10, -4 }, { 69923, 10, -4 }, { 83953, 10, -4 }, { 83953, 10, -4 }, { 74586, 10, -4 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 142659, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 10993, 10, -3 }, { 13993, 10, -3 }, { 155228, 10, -4 }, { 8493, 10, -3 }, { 6493, 10, -3 }, { 59655, 10, -4 }, { 12993, 10, -3 }, { 12493, 10, -3 }, { 12493, 10, -3 }, { 11493, 10, -3 }, { 11493, 10, -3 }, { 9993, 10, -3 }, { 145766, 10, -4 }, { 145766, 10, -4 }, { 155271, 10, -4 }, { 9493, 10, -3 }, { 143704, 10, -4 }, { 162714, 10, -4 }, { 8493, 10, -3 }, { 9993, 10, -3 }, { 151147, 10, -4 }, { 160652, 10, -4 }, { 7993, 10, -3 }, { 9493, 10, -3 }, { 8493, 10, -3 }, { 7993, 10, -3 }, { 6993, 10, -3 }, { 7993, 10, -3 }, { 6493, 10, -3 }, { 6993, 10, -3 }, { 85276, 10, -4 }, { 5493, 10, -3 }, { 6993, 10, -3 }, { 64583, 10, -4 }, { 80138, 10, -4 }, { 69722, 10, -4 }, { 4993, 10, -3 }, { 6493, 10, -3 }, { 5493, 10, -3 }, { 64688, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 13303, 10, -3 }, { 123853, 10, -4 }, { 130756, 10, -4 }, { 130756, 10, -4 }, { 123853, 10, -4 }, { 109104, 10, -4 }, { 116006, 10, -4 }, { 116006, 10, -4 }, { 109104, 10, -4 }, { 94104, 10, -4 }, { 101006, 10, -4 }, { 160231, 10, -4 }, { 137811, 10, -4 }, { 168607, 10, -4 }, { 8183, 10, -3 }, { 10613, 10, -3 }, { 149868, 10, -4 }, { 165267, 10, -4 }, { 7373, 10, -3 }, { 9803, 10, -3 }, { 91476, 10, -4 }, { 5183, 10, -3 }, { 7613, 10, -3 }, { 58384, 10, -4 }, { 83259, 10, -4 }, { 4373, 10, -3 }, { 6803, 10, -3 }, { 5183, 10, -3 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 19, 19, 21, 22, 22, 23, 24, 25, 26, 27, 29, 30, 32, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 43, 44 }, aid2 { 19, 20, 20, 21, 32, 34, 33, 36, 21, 23, 24, 25, 26, 27, 28, 29, 30, 28, 31, 31, 33, 36, 37, 38, 39, 40, 41, 43, 44, 42, 42, 45, 45 } } } } } }, 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 { 103, 10, 1 } }, { 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 10 }, { 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 2 }, { 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 5 }, { 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 '00000371E07FB1800000000000000000000000000001600000003C78 C1820000000058B1F400001F00100800000C28C19E1431C8B3C81200B80724F25C00A280242112 2008982038749888E0E2C0D191942008689602C8C82F1080C00E48000040000000209000008000 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 "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]methyl]p henyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid" }, { 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 "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]methyl ]phenyl]-3-phenyl-6-quinoxalinecarbonitrile;2,2,2-trifluoroacetic acid" }, { 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 "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl ]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid" }, { 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 "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl ]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid" }, { 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 "2-[4-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1 -yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-tris(fluoranyl)et hanoic acid" }, { 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 "2-[4-[[4-(2-keto-3H-benzimidazol-1-yl)piperidino]methyl]ph enyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H28N6O.C2HF3O2/c35-21-24-12-15-28-30(20-24)37- 32(25-6-2-1-3-7-25)33(36-28)26-13-10-23(11-14-26)22-39-18-16-27(17-19-39)40-31 -9-5-4-8-29(31)38-34(40)41;3-2(4,5)1(6)7/h1-15,20,27H,16-19,22H2,(H,38,41);(H, 6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TVLGJULGJAVCSQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "650.22532329" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H29F3N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "650.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C 6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C 6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O" }, { 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 { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "650.22532329" } }, count { heavy-atom 48, 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 2, tautomers -1 } } }