PC-Compounds ::= { { id { id cid 56588054 }, 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, 82, 83 }, 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, 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, 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, 46, 46, 47, 48 }, aid2 { 48, 48, 48, 19, 49, 83, 49, 15, 16, 17, 12, 18, 19, 19, 21, 62, 30, 35, 34, 37, 13, 14, 50, 15, 51, 52, 16, 53, 54, 55, 56, 57, 58, 20, 59, 60, 21, 61, 22, 23, 24, 25, 63, 26, 64, 28, 29, 27, 65, 27, 66, 30, 31, 67, 32, 68, 34, 33, 69, 33, 70, 71, 36, 37, 38, 40, 41, 39, 43, 72, 42, 73, 44, 74, 45, 75, 43, 46, 76, 47, 77, 47, 78, 79, 80, 81, 82, 49 }, 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, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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, 82, 83 }, conformers { { x { { 140564, 10, -4 }, { 136904, 10, -4 }, { 150564, 10, -4 }, { 66359, 10, -4 }, { 162885, 10, -4 }, { 154224, 10, -4 }, { 8396, 10, -3 }, { 8396, 10, -3 }, { 7896, 10, -3 }, { 40659, 10, -4 }, { 40659, 10, -4 }, { 8396, 10, -3 }, { 753, 10, -2 }, { 9262, 10, -3 }, { 753, 10, -2 }, { 9262, 10, -3 }, { 8396, 10, -3 }, { 9205, 10, -3 }, { 7587, 10, -3 }, { 753, 10, -2 }, { 8896, 10, -3 }, { 66639, 10, -4 }, { 753, 10, -2 }, { 94838, 10, -4 }, { 57979, 10, -4 }, { 66639, 10, -4 }, { 57979, 10, -4 }, { 9077, 10, -3 }, { 104783, 10, -4 }, { 49319, 10, -4 }, { 96648, 10, -4 }, { 110661, 10, -4 }, { 106593, 10, -4 }, { 49319, 10, -4 }, { 31998, 10, -4 }, { 57979, 10, -4 }, { 31998, 10, -4 }, { 23059, 10, -4 }, { 23059, 10, -4 }, { 66639, 10, -4 }, { 57979, 10, -4 }, { 13998, 10, -4 }, { 13998, 10, -4 }, { 753, 10, -2 }, { 66639, 10, -4 }, { 5357, 10, -4 }, { 753, 10, -2 }, { 145564, 10, -4 }, { 154224, 10, -4 }, { 89329, 10, -4 }, { 73179, 10, -4 }, { 69194, 10, -4 }, { 98726, 10, -4 }, { 94741, 10, -4 }, { 69194, 10, -4 }, { 73179, 10, -4 }, { 94741, 10, -4 }, { 98726, 10, -4 }, { 8608, 10, -3 }, { 90066, 10, -4 }, { 97947, 10, -4 }, { 75316, 10, -4 }, { 66639, 10, -4 }, { 80669, 10, -4 }, { 5261, 10, -3 }, { 66639, 10, -4 }, { 84604, 10, -4 }, { 107305, 10, -4 }, { 94126, 10, -4 }, { 116827, 10, -4 }, { 110238, 10, -4 }, { 23131, 10, -4 }, { 23131, 10, -4 }, { 66639, 10, -4 }, { 5261, 10, -3 }, { 8641, 10, -4 }, { 80669, 10, -4 }, { 66639, 10, -4 }, { 2237, 10, -4 }, { 0, 10, 0 }, { 8478, 10, -4 }, { 80669, 10, -4 }, { 168254, 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 }, { 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 }, { 562, 10, -2 }, { 412, 10, -2 }, { 119679, 10, -4 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 128814, 10, -4 }, { 118633, 10, -4 }, { 362, 10, -2 }, { 136904, 10, -4 }, { 126723, 10, -4 }, { 135859, 10, -4 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 41547, 10, -4 }, { 20853, 10, -4 }, { 262, 10, -2 }, { 112, 10, -2 }, { 25992, 10, -4 }, { 36408, 10, -4 }, { 212, 10, -2 }, { 62, 10, -2 }, { 20958, 10, -4 }, { 112, 10, -2 }, { 68114, 10, -4 }, { 73114, 10, -4 }, { 893, 10, -2 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 100162, 10, -4 }, { 116604, 10, -4 }, { 624, 10, -2 }, { 381, 10, -2 }, { 543, 10, -2 }, { 3, 10, 0 }, { 129462, 10, -4 }, { 112969, 10, -4 }, { 142568, 10, -4 }, { 126075, 10, -4 }, { 140875, 10, -4 }, { 47746, 10, -4 }, { 14654, 10, -4 }, { 324, 10, -2 }, { 81, 10, -2 }, { 39529, 10, -4 }, { 243, 10, -2 }, { 0, 10, 0 }, { 26316, 10, -4 }, { 17838, 10, -4 }, { 15601, 10, -4 }, { 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, 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, 40, 41, 39, 43, 42, 44, 45, 43, 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 { 101, 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 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 C1820000000000B1F400001F00100800000C28C19E1433C8B3C81200A80324F65C008280242112 200898203874988860E2C0D191942008688602C8C8071080C00E48000040000000209000008000 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 "3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl] -4-piperidyl]-5-phenyl-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 "3-[1-[[4-(6-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]- 4-piperidinyl]-5-phenyl-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 "3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-5-phenyl-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 "3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-5-phenyl-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 "3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl] piperidin-4-yl]-5-phenyl-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 "1-[1-[4-(6-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piper idyl]-4-phenyl-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/C36H33N5O.C2HF3O2/c1-25-12-17-31-32(22-25)38-34(2 8-10-6-3-7-11-28)35(37-31)29-15-13-26(14-16-29)23-40-20-18-30(19-21-40)41-24-3 3(39-36(41)42)27-8-4-2-5-9-27;3-2(4,5)1(6)7/h2-17,22,24,30H,18-21,23H2,1H3,(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 "JTODZJIWIMMVFF-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 "665.26137445" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H34F3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "665.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(C C5)N6C=C(NC6=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 "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(C C5)N6C=C(NC6=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 "2021.05.07" }, 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 "665.26137445" } }, 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 } } }