PC-Compounds ::= { { id { id cid 56588052 }, 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 }, 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, 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, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 47 }, aid2 { 47, 47, 47, 19, 48, 80, 48, 15, 16, 17, 12, 18, 19, 19, 21, 61, 30, 35, 34, 37, 13, 14, 49, 15, 50, 51, 16, 52, 53, 54, 55, 56, 57, 20, 58, 59, 21, 60, 22, 23, 24, 25, 62, 26, 63, 28, 29, 27, 64, 27, 65, 30, 31, 66, 32, 67, 34, 33, 68, 33, 69, 70, 36, 37, 38, 39, 40, 41, 42, 71, 44, 72, 45, 73, 43, 74, 43, 75, 76, 46, 77, 46, 78, 79, 48 }, 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, 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, single, double, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 131925, 10, -4 }, { 128264, 10, -4 }, { 141925, 10, -4 }, { 57718, 10, -4 }, { 154245, 10, -4 }, { 145585, 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 }, { 83409, 10, -4 }, { 67229, 10, -4 }, { 66659, 10, -4 }, { 80319, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 86197, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 8213, 10, -3 }, { 96142, 10, -4 }, { 40678, 10, -4 }, { 88007, 10, -4 }, { 10202, 10, -3 }, { 97952, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 49338, 10, -4 }, { 23358, 10, -4 }, { 14418, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 14418, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 136925, 10, -4 }, { 145585, 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 }, { 89306, 10, -4 }, { 66675, 10, -4 }, { 57998, 10, -4 }, { 72028, 10, -4 }, { 43969, 10, -4 }, { 57998, 10, -4 }, { 75963, 10, -4 }, { 98664, 10, -4 }, { 85486, 10, -4 }, { 108186, 10, -4 }, { 101597, 10, -4 }, { 1449, 10, -3 }, { 43969, 10, -4 }, { 57998, 10, -4 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 57998, 10, -4 }, { 72028, 10, -4 }, { 72028, 10, -4 }, { 159615, 10, -4 } }, y { { 76774, 10, -4 }, { 63114, 10, -4 }, { 59454, 10, -4 }, { 43581, 10, -4 }, { 68114, 10, -4 }, { 83114, 10, -4 }, { 76368, 10, -4 }, { 46368, 10, -4 }, { 3098, 10, -3 }, { 101368, 10, -4 }, { 121368, 10, -4 }, { 56368, 10, -4 }, { 61368, 10, -4 }, { 61368, 10, -4 }, { 71368, 10, -4 }, { 71368, 10, -4 }, { 86368, 10, -4 }, { 4049, 10, -3 }, { 4049, 10, -3 }, { 91368, 10, -4 }, { 3098, 10, -3 }, { 86368, 10, -4 }, { 101368, 10, -4 }, { 2289, 10, -3 }, { 91368, 10, -4 }, { 106368, 10, -4 }, { 101368, 10, -4 }, { 13754, 10, -4 }, { 23935, 10, -4 }, { 106368, 10, -4 }, { 5664, 10, -4 }, { 15845, 10, -4 }, { 6709, 10, -4 }, { 116368, 10, -4 }, { 106368, 10, -4 }, { 121368, 10, -4 }, { 116368, 10, -4 }, { 101022, 10, -4 }, { 131368, 10, -4 }, { 116368, 10, -4 }, { 121715, 10, -4 }, { 10616, 10, -3 }, { 116576, 10, -4 }, { 136368, 10, -4 }, { 121368, 10, -4 }, { 131368, 10, -4 }, { 68114, 10, -4 }, { 73114, 10, -4 }, { 53268, 10, -4 }, { 62445, 10, -4 }, { 55542, 10, -4 }, { 55542, 10, -4 }, { 62445, 10, -4 }, { 77194, 10, -4 }, { 70292, 10, -4 }, { 70292, 10, -4 }, { 77194, 10, -4 }, { 85292, 10, -4 }, { 92194, 10, -4 }, { 42406, 10, -4 }, { 25964, 10, -4 }, { 80168, 10, -4 }, { 104468, 10, -4 }, { 88268, 10, -4 }, { 112568, 10, -4 }, { 13106, 10, -4 }, { 29599, 10, -4 }, { 0, 10, 0 }, { 16493, 10, -4 }, { 1693, 10, -4 }, { 94822, 10, -4 }, { 134468, 10, -4 }, { 110168, 10, -4 }, { 127914, 10, -4 }, { 103039, 10, -4 }, { 119697, 10, -4 }, { 142568, 10, -4 }, { 118268, 10, -4 }, { 134468, 10, -4 }, { 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, 18, 20, 20, 22, 23, 24, 24, 25, 26, 28, 29, 30, 31, 32, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 44, 45 }, aid2 { 18, 19, 19, 21, 30, 35, 34, 37, 21, 22, 23, 25, 26, 28, 29, 27, 27, 31, 32, 34, 33, 33, 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 { 978, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371F07FB1800000000000000000000000000001000000003C78 C1820000000000B1F400001F00100800000C28C19E1431C8B3C81200A80324F65C008280242112 200898203874988860E2C0D191942008688602C8C8071080C00E40000000000000208000000000 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 "5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]- 4-piperidyl]-1H-imidazol-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 "2021.05.07" }, value sval "5-phenyl-3-[1-[[4-(3-phenyl-2-quinoxalinyl)phenyl]methyl]- 4-piperidinyl]-1H-imidazol-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 "2021.05.07" }, value sval "5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-imidazol-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 "2021.05.07" }, value sval "5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-imidazol-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 "2021.05.07" }, value sval "5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-imidazol-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 "2021.05.07" }, value sval "4-phenyl-1-[1-[4-(3-phenylquinoxalin-2-yl)benzyl]-4-piperi dyl]-4-imidazolin-2-one;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C35H31N5O.C2HF3O2/c41-35-38-32(26-9-3-1-4-10-26)2 4-40(35)29-19-21-39(22-20-29)23-25-15-17-28(18-16-25)34-33(27-11-5-2-6-12-27)3 6-30-13-7-8-14-31(30)37-34;3-2(4,5)1(6)7/h1-18,24,29H,19-23H2,(H,38,41);(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 "FPFSDXJRYHFWMT-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 "651.24572439" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H32F3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "651.7" }, { 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=CC=C C=C6N=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=CC=C C=C6N=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 { 987, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "651.24572439" } }, 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 } } }