PC-Compounds ::= { { id { id cid 53300694 }, 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 }, element { f, f, f, o, o, o, 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, 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, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 42, 43, 43, 44, 44, 45, 46 }, aid2 { 46, 46, 46, 19, 47, 79, 47, 15, 16, 17, 12, 18, 19, 19, 20, 59, 31, 33, 32, 35, 13, 14, 48, 15, 49, 50, 16, 51, 52, 53, 54, 55, 56, 21, 57, 58, 20, 22, 23, 24, 25, 26, 60, 27, 61, 28, 62, 29, 63, 27, 64, 65, 30, 66, 30, 67, 31, 32, 34, 35, 36, 38, 39, 37, 40, 42, 41, 68, 43, 69, 44, 70, 41, 71, 72, 73, 74, 75, 45, 76, 45, 77, 78, 47 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 129628, 10, -4 }, { 125967, 10, -4 }, { 139628, 10, -4 }, { 57766, 10, -4 }, { 151948, 10, -4 }, { 143288, 10, -4 }, { 75319, 10, -4 }, { 75319, 10, -4 }, { 70319, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 75319, 10, -4 }, { 66659, 10, -4 }, { 83979, 10, -4 }, { 66659, 10, -4 }, { 83979, 10, -4 }, { 75319, 10, -4 }, { 83366, 10, -4 }, { 67272, 10, -4 }, { 8026, 10, -3 }, { 66659, 10, -4 }, { 93151, 10, -4 }, { 86938, 10, -4 }, { 66659, 10, -4 }, { 57998, 10, -4 }, { 9983, 10, -3 }, { 96723, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49338, 10, -4 }, { 23358, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 14534, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 134628, 10, -4 }, { 143288, 10, -4 }, { 6995, 10, -3 }, { 60553, 10, -4 }, { 64538, 10, -4 }, { 861, 10, -2 }, { 90085, 10, -4 }, { 64538, 10, -4 }, { 60553, 10, -4 }, { 90085, 10, -4 }, { 861, 10, -2 }, { 81425, 10, -4 }, { 7744, 10, -3 }, { 66657, 10, -4 }, { 95078, 10, -4 }, { 85012, 10, -4 }, { 72028, 10, -4 }, { 57998, 10, -4 }, { 105897, 10, -4 }, { 100864, 10, -4 }, { 57998, 10, -4 }, { 43969, 10, -4 }, { 1449, 10, -3 }, { 43969, 10, -4 }, { 57998, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 8334, 10, -4 }, { 14605, 10, -4 }, { 20733, 10, -4 }, { 57998, 10, -4 }, { 72028, 10, -4 }, { 72028, 10, -4 }, { 157318, 10, -4 } }, y { { 67929, 10, -4 }, { 54269, 10, -4 }, { 50609, 10, -4 }, { 25948, 10, -4 }, { 59269, 10, -4 }, { 74269, 10, -4 }, { 58678, 10, -4 }, { 28678, 10, -4 }, { 13379, 10, -4 }, { 83677, 10, -4 }, { 103678, 10, -4 }, { 38678, 10, -4 }, { 43678, 10, -4 }, { 43678, 10, -4 }, { 53678, 10, -4 }, { 53678, 10, -4 }, { 68678, 10, -4 }, { 22841, 10, -4 }, { 22841, 10, -4 }, { 13336, 10, -4 }, { 73678, 10, -4 }, { 24904, 10, -4 }, { 5893, 10, -4 }, { 83677, 10, -4 }, { 68678, 10, -4 }, { 17461, 10, -4 }, { 7955, 10, -4 }, { 88677, 10, -4 }, { 73678, 10, -4 }, { 83677, 10, -4 }, { 88677, 10, -4 }, { 98677, 10, -4 }, { 88677, 10, -4 }, { 103678, 10, -4 }, { 98677, 10, -4 }, { 83331, 10, -4 }, { 104024, 10, -4 }, { 113678, 10, -4 }, { 98677, 10, -4 }, { 88469, 10, -4 }, { 98886, 10, -4 }, { 73332, 10, -4 }, { 118678, 10, -4 }, { 103678, 10, -4 }, { 113678, 10, -4 }, { 59269, 10, -4 }, { 64269, 10, -4 }, { 35578, 10, -4 }, { 44754, 10, -4 }, { 37851, 10, -4 }, { 37851, 10, -4 }, { 44754, 10, -4 }, { 59504, 10, -4 }, { 52601, 10, -4 }, { 52601, 10, -4 }, { 59504, 10, -4 }, { 67601, 10, -4 }, { 74504, 10, -4 }, { 8376, 10, -4 }, { 30797, 10, -4 }, { 0, 10, 0 }, { 86778, 10, -4 }, { 62478, 10, -4 }, { 18739, 10, -4 }, { 3341, 10, -4 }, { 94878, 10, -4 }, { 70578, 10, -4 }, { 110224, 10, -4 }, { 116778, 10, -4 }, { 92478, 10, -4 }, { 85349, 10, -4 }, { 102006, 10, -4 }, { 7326, 10, -3 }, { 67132, 10, -4 }, { 73403, 10, -4 }, { 124878, 10, -4 }, { 100578, 10, -4 }, { 116778, 10, -4 }, { 62369, 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 { 8, 8, 9, 9, 10, 10, 11, 11, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 28, 29, 31, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 43, 44 }, aid2 { 18, 19, 19, 20, 31, 33, 32, 35, 20, 22, 23, 24, 25, 26, 27, 28, 29, 27, 30, 30, 32, 35, 36, 38, 39, 37, 40, 41, 43, 44, 41, 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 { 929, 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 9 }, { 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 '00000371F07FB1800000000000000000000000000001600000003C78 C1820000000058B1F400001F00100800000C28C19E1433C8B3C81200A80324F25C008280242112 200898203874988860E2C0D191942008689602C8C8271080C00E40000040000200208000008000 040040000000000000'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 "3-[1-[[4-(8-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl] -4-piperidyl]-1H-benzimidazol-2-one;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 "3-[1-[[4-(8-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]- 4-piperidinyl]-1H-benzimidazol-2-one;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 "3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-benzimidazol-2-one;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 "3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-benzimidazol-2-one;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 "3-[1-[[4-(8-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl] piperidin-4-yl]-1H-benzimidazol-2-one;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 "2021.10.14" }, value sval "3-[1-[4-(8-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piper idyl]-1H-benzimidazol-2-one;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/C34H31N5O.C2HF3O2/c1-23-8-7-12-29-31(23)37-33(32( 35-29)25-9-3-2-4-10-25)26-16-14-24(15-17-26)22-38-20-18-27(19-21-38)39-30-13-6 -5-11-28(30)36-34(39)40;3-2(4,5)1(6)7/h2-17,27H,18-22H2,1H3,(H,36,40);(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 "YZTVECAFAQRQKL-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 "639.24572439" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H32F3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "639.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=CC=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=C C=C6NC5=O)C7=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 "CC1=C2C(=CC=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=C C=C6NC5=O)C7=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 { 987, 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 "639.24572439" } }, count { heavy-atom 47, 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 } } }