PC-Compounds ::= { { id { id cid 56588065 }, 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 }, element { f, f, f, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 43, 44, 45 }, aid2 { 45, 45, 45, 46, 78, 46, 14, 15, 17, 16, 19, 58, 16, 20, 30, 32, 31, 34, 12, 13, 16, 47, 14, 48, 49, 15, 50, 51, 52, 53, 54, 55, 18, 56, 57, 21, 22, 20, 23, 24, 25, 59, 26, 60, 28, 61, 29, 62, 27, 63, 27, 64, 30, 29, 65, 66, 31, 33, 34, 35, 38, 39, 36, 40, 67, 37, 68, 40, 43, 41, 69, 42, 70, 71, 44, 72, 44, 73, 74, 75, 76, 77, 46 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 123892, 10, -4 }, { 120232, 10, -4 }, { 133892, 10, -4 }, { 146213, 10, -4 }, { 137553, 10, -4 }, { 8396, 10, -3 }, { 75913, 10, -4 }, { 92007, 10, -4 }, { 40659, 10, -4 }, { 40659, 10, -4 }, { 8396, 10, -3 }, { 753, 10, -2 }, { 9262, 10, -3 }, { 753, 10, -2 }, { 9262, 10, -3 }, { 8396, 10, -3 }, { 8396, 10, -3 }, { 753, 10, -2 }, { 7896, 10, -3 }, { 8896, 10, -3 }, { 66639, 10, -4 }, { 753, 10, -2 }, { 7396, 10, -3 }, { 9396, 10, -3 }, { 57979, 10, -4 }, { 66639, 10, -4 }, { 57979, 10, -4 }, { 7896, 10, -3 }, { 8896, 10, -3 }, { 49319, 10, -4 }, { 49319, 10, -4 }, { 31998, 10, -4 }, { 57979, 10, -4 }, { 31998, 10, -4 }, { 23059, 10, -4 }, { 23059, 10, -4 }, { 13998, 10, -4 }, { 66639, 10, -4 }, { 57979, 10, -4 }, { 13998, 10, -4 }, { 753, 10, -2 }, { 66639, 10, -4 }, { 5357, 10, -4 }, { 753, 10, -2 }, { 128892, 10, -4 }, { 137553, 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 }, { 70019, 10, -4 }, { 66639, 10, -4 }, { 80669, 10, -4 }, { 6776, 10, -3 }, { 10016, 10, -3 }, { 5261, 10, -3 }, { 66639, 10, -4 }, { 7586, 10, -3 }, { 9206, 10, -3 }, { 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 }, { 151582, 10, -4 } }, y { { 72584, 10, -4 }, { 58924, 10, -4 }, { 55264, 10, -4 }, { 63924, 10, -4 }, { 78924, 10, -4 }, { 662, 10, -2 }, { 102036, 10, -4 }, { 102036, 10, -4 }, { 412, 10, -2 }, { 212, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 962, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 111498, 10, -4 }, { 111498, 10, -4 }, { 562, 10, -2 }, { 412, 10, -2 }, { 120159, 10, -4 }, { 120159, 10, -4 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 128819, 10, -4 }, { 128819, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 41547, 10, -4 }, { 20853, 10, -4 }, { 25992, 10, -4 }, { 262, 10, -2 }, { 112, 10, -2 }, { 36408, 10, -4 }, { 212, 10, -2 }, { 62, 10, -2 }, { 20958, 10, -4 }, { 112, 10, -2 }, { 63924, 10, -4 }, { 68924, 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 }, { 10011, 10, -3 }, { 624, 10, -2 }, { 381, 10, -2 }, { 120159, 10, -4 }, { 120159, 10, -4 }, { 543, 10, -2 }, { 3, 10, 0 }, { 134188, 10, -4 }, { 134188, 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 }, { 67024, 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 { 7, 7, 8, 8, 9, 9, 10, 10, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 28, 30, 32, 32, 33, 33, 34, 35, 36, 37, 38, 39, 41, 42 }, aid2 { 16, 19, 16, 20, 30, 32, 31, 34, 21, 22, 20, 23, 24, 25, 26, 28, 29, 27, 27, 29, 31, 34, 35, 38, 39, 36, 40, 37, 40, 41, 42, 44, 44 } } } } } }, 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 { 851, 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 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 '00000371F07FB1800000000000000000000000000001600000003C78 C1820000000058B1FE00001F00100800000D08C19F1433D8B7C99200A80326F26C0082802DA112 A00999203874988868E2C09991942008689002C8C8271080C00E48000040000000209000008000 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-(1H-benzimidazol-2-yl)-1-piperidyl]methyl]phenyl] -6-methyl-3-phenyl-quinoxaline;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-(1H-benzimidazol-2-yl)-1-piperidinyl]methyl]pheny l]-6-methyl-3-phenylquinoxaline;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-(1H-benzimidazol-2-yl)piperidin-1-yl]methy l]phenyl]-6-methyl-3-phenylquinoxaline;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-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pheny l]-6-methyl-3-phenylquinoxaline;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-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pheny l]-6-methyl-3-phenyl-quinoxaline;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-(1H-benzimidazol-2-yl)piperidino]methyl]phenyl]-6 -methyl-3-phenyl-quinoxaline;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/C34H31N5.C2HF3O2/c1-23-11-16-30-31(21-23)36-32(25 -7-3-2-4-8-25)33(35-30)26-14-12-24(13-15-26)22-39-19-17-27(18-20-39)34-37-28-9 -5-6-10-29(28)38-34;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,37,38);(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 "YOQCKHAZPBVPHD-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 "623.25080977" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H32F3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "623.7" }, { 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)C6=NC7=CC=CC=C7N6.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)C6=NC7=CC=CC=C7N6.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 { 95, 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 "623.25080977" } }, count { heavy-atom 46, 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 } } }