PC-Compounds ::= { { id { id cid 56588057 }, 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, 78, 79, 80, 81 }, 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, 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 } }, 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, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 45, 46, 46, 47, 49 }, aid2 { 49, 49, 49, 20, 50, 81, 50, 16, 17, 18, 13, 19, 20, 20, 22, 63, 31, 36, 35, 38, 48, 14, 15, 51, 16, 52, 53, 17, 54, 55, 56, 57, 58, 59, 21, 60, 61, 22, 62, 23, 24, 25, 26, 64, 27, 65, 29, 30, 28, 66, 28, 67, 31, 32, 68, 33, 69, 35, 34, 70, 34, 71, 72, 37, 38, 39, 40, 41, 42, 43, 73, 45, 74, 46, 75, 44, 76, 44, 77, 48, 47, 78, 47, 79, 80, 50 }, 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, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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, 78, 79, 80, 81 }, conformers { { x { { 143846, 10, -4 }, { 140186, 10, -4 }, { 153846, 10, -4 }, { 69643, 10, -4 }, { 166167, 10, -4 }, { 157507, 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 }, { 95334, 10, -4 }, { 79153, 10, -4 }, { 78583, 10, -4 }, { 92243, 10, -4 }, { 78583, 10, -4 }, { 69923, 10, -4 }, { 98121, 10, -4 }, { 69923, 10, -4 }, { 61263, 10, -4 }, { 61263, 10, -4 }, { 108067, 10, -4 }, { 94054, 10, -4 }, { 52602, 10, -4 }, { 113944, 10, -4 }, { 99932, 10, -4 }, { 109877, 10, -4 }, { 52602, 10, -4 }, { 35282, 10, -4 }, { 61263, 10, -4 }, { 35282, 10, -4 }, { 26343, 10, -4 }, { 69923, 10, -4 }, { 61263, 10, -4 }, { 26343, 10, -4 }, { 17282, 10, -4 }, { 17282, 10, -4 }, { 78583, 10, -4 }, { 69923, 10, -4 }, { 78583, 10, -4 }, { 8641, 10, -4 }, { 148846, 10, -4 }, { 157507, 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 }, { 10123, 10, -3 }, { 78599, 10, -4 }, { 83953, 10, -4 }, { 69923, 10, -4 }, { 69923, 10, -4 }, { 55893, 10, -4 }, { 110588, 10, -4 }, { 87888, 10, -4 }, { 12011, 10, -3 }, { 9741, 10, -3 }, { 113521, 10, -4 }, { 26414, 10, -4 }, { 69923, 10, -4 }, { 55893, 10, -4 }, { 26414, 10, -4 }, { 11924, 10, -4 }, { 83953, 10, -4 }, { 69923, 10, -4 }, { 83953, 10, -4 }, { 171536, 10, -4 } }, y { { 76774, 10, -4 }, { 63114, 10, -4 }, { 59454, 10, -4 }, { 98988, 10, -4 }, { 68114, 10, -4 }, { 83114, 10, -4 }, { 662, 10, -2 }, { 962, 10, -2 }, { 111588, 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 }, { 102078, 10, -4 }, { 102078, 10, -4 }, { 512, 10, -2 }, { 111588, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 119679, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 118633, 10, -4 }, { 128814, 10, -4 }, { 362, 10, -2 }, { 126723, 10, -4 }, { 136904, 10, -4 }, { 135859, 10, -4 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 41547, 10, -4 }, { 262, 10, -2 }, { 112, 10, -2 }, { 20853, 10, -4 }, { 36408, 10, -4 }, { 25992, 10, -4 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 20958, 10, -4 }, { 68114, 10, -4 }, { 73114, 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 }, { 100162, 10, -4 }, { 116604, 10, -4 }, { 381, 10, -2 }, { 624, 10, -2 }, { 3, 10, 0 }, { 543, 10, -2 }, { 112969, 10, -4 }, { 129462, 10, -4 }, { 126075, 10, -4 }, { 142568, 10, -4 }, { 140875, 10, -4 }, { 47746, 10, -4 }, { 324, 10, -2 }, { 81, 10, -2 }, { 14654, 10, -4 }, { 39529, 10, -4 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 71214, 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, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 19, 21, 21, 23, 24, 25, 25, 26, 27, 29, 30, 31, 32, 33, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 45, 46 }, aid2 { 19, 20, 20, 22, 31, 36, 35, 38, 22, 23, 24, 26, 27, 29, 30, 28, 28, 32, 33, 35, 34, 34, 38, 39, 40, 41, 42, 43, 45, 46, 44, 44, 47, 47 } } } } } }, 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 { 111, 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 6 }, { 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 '00000371E07FB1800000000000000000000000000001000000003C78 C1820000000000B1F400001F00100800000C28C19E1431C8B3C81200B80724F65C00A280242112 2008982038749888E0E2C0D191942008688602C8C80F1080C00E48000040000000209000008000 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-(2-oxo-5-phenyl-1H-imidazol-3-yl)-1-piperidyl]met hyl]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-(2-oxo-5-phenyl-1H-imidazol-3-yl)-1-piperidinyl]m ethyl]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-(2-oxo-5-phenyl-1H-imidazol-3-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 "2021.05.07" }, value sval "2-[4-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]m ethyl]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-(2-oxidanylidene-5-phenyl-1H-imidazol-3-yl)piperi din-1-yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-tris(fluoran yl)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-(2-keto-4-phenyl-4-imidazolin-1-yl)piperidino]met hyl]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/C36H30N6O.C2HF3O2/c37-22-26-13-16-31-32(21-26)39- 34(28-9-5-2-6-10-28)35(38-31)29-14-11-25(12-15-29)23-41-19-17-30(18-20-41)42-2 4-33(40-36(42)43)27-7-3-1-4-8-27;3-2(4,5)1(6)7/h1-16,21,24,30H,17-20,23H2,(H,4 0,43);(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 "JJCBMPHAQXYYDM-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 "676.24097336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H31F3N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "676.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1N2C=C(NC2=O)C3=CC=CC=C3)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(CCC1N2C=C(NC2=O)C3=CC=CC=C3)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 "676.24097336" } }, count { heavy-atom 50, 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 } } }