PC-Compounds ::= { { id { id cid 10153134 }, 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 }, element { f, f, f, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 43 }, aid2 { 42, 42, 42, 17, 13, 14, 15, 10, 16, 17, 17, 18, 55, 29, 31, 30, 32, 11, 12, 44, 13, 45, 46, 14, 47, 48, 49, 50, 51, 52, 19, 53, 54, 18, 20, 21, 22, 23, 24, 56, 25, 57, 26, 58, 27, 59, 25, 60, 61, 28, 62, 28, 63, 29, 30, 33, 32, 34, 35, 37, 38, 39, 64, 36, 65, 39, 42, 40, 66, 41, 67, 68, 43, 69, 43, 70, 71 }, order { single, 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, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 23608, 10, -4 }, { 2, 10, 0 }, { 33674, 10, -4 }, { 89691, 10, -4 }, { 107243, 10, -4 }, { 107243, 10, -4 }, { 102243, 10, -4 }, { 63942, 10, -4 }, { 63942, 10, -4 }, { 107243, 10, -4 }, { 115904, 10, -4 }, { 98583, 10, -4 }, { 115904, 10, -4 }, { 98583, 10, -4 }, { 107243, 10, -4 }, { 115291, 10, -4 }, { 99196, 10, -4 }, { 112184, 10, -4 }, { 98583, 10, -4 }, { 125076, 10, -4 }, { 118863, 10, -4 }, { 89923, 10, -4 }, { 98583, 10, -4 }, { 131754, 10, -4 }, { 128648, 10, -4 }, { 81263, 10, -4 }, { 89923, 10, -4 }, { 81263, 10, -4 }, { 72602, 10, -4 }, { 72602, 10, -4 }, { 55282, 10, -4 }, { 55282, 10, -4 }, { 81263, 10, -4 }, { 46342, 10, -4 }, { 46342, 10, -4 }, { 37282, 10, -4 }, { 81263, 10, -4 }, { 89923, 10, -4 }, { 37282, 10, -4 }, { 89923, 10, -4 }, { 98583, 10, -4 }, { 28641, 10, -4 }, { 98583, 10, -4 }, { 101874, 10, -4 }, { 12201, 10, -3 }, { 118024, 10, -4 }, { 96463, 10, -4 }, { 92477, 10, -4 }, { 118024, 10, -4 }, { 12201, 10, -3 }, { 92477, 10, -4 }, { 96463, 10, -4 }, { 109364, 10, -4 }, { 113349, 10, -4 }, { 98582, 10, -4 }, { 127002, 10, -4 }, { 116936, 10, -4 }, { 89923, 10, -4 }, { 103953, 10, -4 }, { 137821, 10, -4 }, { 132788, 10, -4 }, { 75893, 10, -4 }, { 89923, 10, -4 }, { 46414, 10, -4 }, { 46414, 10, -4 }, { 75893, 10, -4 }, { 89923, 10, -4 }, { 31924, 10, -4 }, { 89923, 10, -4 }, { 103953, 10, -4 }, { 103953, 10, -4 } }, y { { -32993, 10, -4 }, { -46667, 10, -4 }, { -50275, 10, -4 }, { 36337, 10, -4 }, { 3608, 10, -4 }, { 33608, 10, -4 }, { 48906, 10, -4 }, { -21392, 10, -4 }, { -41392, 10, -4 }, { 23608, 10, -4 }, { 18608, 10, -4 }, { 18608, 10, -4 }, { 8608, 10, -4 }, { 8608, 10, -4 }, { -6392, 10, -4 }, { 39444, 10, -4 }, { 39444, 10, -4 }, { 48949, 10, -4 }, { -11392, 10, -4 }, { 37382, 10, -4 }, { 56392, 10, -4 }, { -6392, 10, -4 }, { -21392, 10, -4 }, { 44825, 10, -4 }, { 5433, 10, -3 }, { -11392, 10, -4 }, { -26392, 10, -4 }, { -21392, 10, -4 }, { -26392, 10, -4 }, { -36392, 10, -4 }, { -26392, 10, -4 }, { -36392, 10, -4 }, { -41392, 10, -4 }, { -21046, 10, -4 }, { -41739, 10, -4 }, { -366, 10, -2 }, { -51392, 10, -4 }, { -36392, 10, -4 }, { -26184, 10, -4 }, { -56392, 10, -4 }, { -41392, 10, -4 }, { -41634, 10, -4 }, { -51392, 10, -4 }, { 26708, 10, -4 }, { 17531, 10, -4 }, { 24434, 10, -4 }, { 24434, 10, -4 }, { 17531, 10, -4 }, { 2782, 10, -4 }, { 9684, 10, -4 }, { 9684, 10, -4 }, { 2782, 10, -4 }, { -12218, 10, -4 }, { -5316, 10, -4 }, { 53909, 10, -4 }, { 31488, 10, -4 }, { 62285, 10, -4 }, { -192, 10, -4 }, { -24492, 10, -4 }, { 43546, 10, -4 }, { 58945, 10, -4 }, { -8292, 10, -4 }, { -32592, 10, -4 }, { -14846, 10, -4 }, { -47938, 10, -4 }, { -54492, 10, -4 }, { -30192, 10, -4 }, { -23063, 10, -4 }, { -62592, 10, -4 }, { -38292, 10, -4 }, { -54492, 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 { 6, 6, 7, 7, 8, 8, 9, 9, 16, 16, 18, 19, 19, 20, 21, 22, 23, 24, 26, 27, 29, 31, 31, 32, 33, 33, 34, 35, 36, 37, 38, 40, 41 }, aid2 { 16, 17, 17, 18, 29, 31, 30, 32, 18, 20, 21, 22, 23, 24, 25, 26, 27, 25, 28, 28, 30, 32, 34, 35, 37, 38, 39, 36, 39, 40, 41, 43, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 943, 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 7 }, { 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 1 }, { 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 '00000371E07FA1800000000000000000000000000001600000003C78 C1820000000058B1F400001F00100000000C28C11E1431C0B3C81000A803246254008280242112 200898203874988860E2C0D191942008689602C8C8271080C00E48000040000000209000008000 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-[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phen yl]methyl]-4-piperidyl]-1H-benzimidazol-2-one" }, { 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-[3-phenyl-6-(trifluoromethyl)-2-quinoxalinyl]phen yl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one" }, { 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-[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phen yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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-[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phen yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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-[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phen yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[4-[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]benzy l]-4-piperidyl]-1H-benzimidazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H28F3N5O/c35-34(36,37)25-14-15-27-29(20-25)39- 31(23-6-2-1-3-7-23)32(38-27)24-12-10-22(11-13-24)21-41-18-16-26(17-19-41)42-30 -9-5-4-8-28(30)40-33(42)43/h1-15,20,26H,16-19,21H2,(H,40,43)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VPGNJTMYECSJHF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "579.22459502" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H28F3N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "579.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C 6)C(F)(F)F)N=C5C7=CC=CC=C7" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C 6)C(F)(F)F)N=C5C7=CC=CC=C7" }, { 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 { 614, 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 "579.22459502" } }, count { heavy-atom 43, 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 1, tautomers -1 } } }