PC-Compounds ::= { { id { id cid 56588051 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 48 }, aid2 { 29, 48, 48, 48, 21, 49, 77, 49, 17, 18, 19, 14, 20, 21, 21, 22, 61, 33, 35, 34, 37, 47, 15, 16, 50, 17, 51, 52, 18, 53, 54, 55, 56, 57, 58, 23, 59, 60, 22, 24, 25, 26, 27, 28, 62, 29, 63, 30, 64, 31, 65, 29, 66, 32, 67, 32, 68, 33, 34, 36, 37, 38, 39, 40, 41, 42, 69, 44, 70, 45, 71, 43, 72, 43, 73, 47, 46, 74, 46, 75, 76, 49 }, order { single, 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, double, single, single, double, single, double, single, double, single, single, single, double, single, 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 { { 115326, 10, -4 }, { 43235, 10, -4 }, { 46896, 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 }, { 81874, 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 }, { 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 { { 124365, 10, -4 }, { 148606, 10, -4 }, { 162266, 10, -4 }, { 144946, 10, -4 }, { 9893, 10, -3 }, { 153606, 10, -4 }, { 168606, 10, -4 }, { 662, 10, -2 }, { 962, 10, -2 }, { 111498, 10, -4 }, { 412, 10, -2 }, { 212, 10, -2 }, { 15925, 10, -4 }, { 862, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 562, 10, -2 }, { 102036, 10, -4 }, { 102036, 10, -4 }, { 111541, 10, -4 }, { 512, 10, -2 }, { 99974, 10, -4 }, { 118984, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 107417, 10, -4 }, { 116922, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 41547, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 20853, 10, -4 }, { 36408, 10, -4 }, { 25992, 10, -4 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 20958, 10, -4 }, { 153606, 10, -4 }, { 158606, 10, -4 }, { 893, 10, -2 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 116502, 10, -4 }, { 94081, 10, -4 }, { 124878, 10, -4 }, { 381, 10, -2 }, { 624, 10, -2 }, { 106138, 10, -4 }, { 3, 10, 0 }, { 543, 10, -2 }, { 47746, 10, -4 }, { 81, 10, -2 }, { 324, 10, -2 }, { 14654, 10, -4 }, { 39529, 10, -4 }, { 0, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 156706, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 12, 12, 20, 20, 22, 23, 23, 24, 25, 26, 27, 28, 30, 31, 33, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 44, 45 }, aid2 { 20, 21, 21, 22, 33, 35, 34, 37, 22, 24, 25, 26, 27, 28, 29, 30, 31, 29, 32, 32, 34, 37, 38, 39, 40, 41, 42, 44, 45, 43, 43, 46, 46 } } } } } }, 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 { 106, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07FB1800400000000000000000000000001600000003C78 C1820000000058B1F400001F02100800000C2AC19E3431C8B3C81200B80724F25C00A280242117 2008982038769888E0E2C1D391942008689602C8C82F1080C00E48004040020000209000808004 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 "2-[4-[[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-1-piperidyl ]methyl]phenyl]-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 "2021.05.07" }, value sval "2-[4-[[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-1-piperidin yl]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 "2021.05.07" }, value sval "2-[4-[[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piper idin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroace tic acid" }, { 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 "2-[4-[[4-(5-chloro-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 "2021.05.07" }, value sval "2-[4-[[4-(5-chloranyl-2-oxidanylidene-3H-benzimidazol-1-yl )piperidin-1-yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-tris( fluoranyl)ethanoic acid" }, { 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 "2-[4-[[4-(5-chloro-2-keto-3H-benzimidazol-1-yl)piperidino] methyl]phenyl]-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 "2021.05.07" }, value sval "InChI=1S/C34H27ClN6O.C2HF3O2/c35-26-11-13-31-30(19-26)39-3 4(42)41(31)27-14-16-40(17-15-27)21-22-6-9-25(10-7-22)33-32(24-4-2-1-3-5-24)38- 29-18-23(20-36)8-12-28(29)37-33;3-2(4,5)1(6)7/h1-13,18-19,27H,14-17,21H2,(H,39 ,42);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UUGWAYZANIQYHL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.1863510" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H28ClF3N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "685.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C =C(C=C6)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 "2021.05.07" }, value sval "C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C =C(C=C6)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 "2021.05.07" }, value fval { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.1863510" } }, count { heavy-atom 49, 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 } } }