PC-Compound ::= { id { id cid 46902913 }, 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, 84, 85, 86 }, element { f, f, f, f, f, f, f, f, f, o, o, 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, 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, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 40, 41, 42, 43, 43, 43, 46, 46, 47, 48, 48, 49, 49, 50, 50, 50, 51, 53 }, aid2 { 33, 33, 33, 52, 52, 52, 53, 53, 53, 34, 44, 45, 54, 86, 54, 20, 21, 24, 22, 23, 25, 32, 34, 73, 37, 45, 77, 41, 47, 78, 22, 57, 58, 23, 55, 56, 59, 60, 61, 62, 26, 63, 64, 27, 65, 66, 28, 29, 67, 68, 69, 30, 33, 31, 70, 32, 71, 32, 72, 35, 36, 38, 37, 74, 39, 42, 75, 42, 50, 41, 44, 49, 46, 76, 44, 45, 47, 48, 79, 80, 51, 52, 51, 81, 82, 83, 84, 85, 54 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 84, 85, 86 }, conformers { { x { { 65991, 10, -4 }, { 75991, 10, -4 }, { 55991, 10, -4 }, { 196536, 10, -4 }, { 192928, 10, -4 }, { 182862, 10, -4 }, { 82593, 10, -4 }, { 86253, 10, -4 }, { 96253, 10, -4 }, { 91972, 10, -4 }, { 152594, 10, -4 }, { 135273, 10, -4 }, { 108574, 10, -4 }, { 99913, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 126613, 10, -4 }, { 152594, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 100632, 10, -4 }, { 117953, 10, -4 }, { 161254, 10, -4 }, { 161254, 10, -4 }, { 109292, 10, -4 }, { 143933, 10, -4 }, { 152594, 10, -4 }, { 135273, 10, -4 }, { 170193, 10, -4 }, { 143933, 10, -4 }, { 179254, 10, -4 }, { 170193, 10, -4 }, { 126613, 10, -4 }, { 179254, 10, -4 }, { 187895, 10, -4 }, { 91253, 10, -4 }, { 99913, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 51962, 10, -4 }, { 80021, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 109292, 10, -4 }, { 95263, 10, -4 }, { 109292, 10, -4 }, { 126613, 10, -4 }, { 152594, 10, -4 }, { 170122, 10, -4 }, { 138564, 10, -4 }, { 170122, 10, -4 }, { 123513, 10, -4 }, { 131982, 10, -4 }, { 129713, 10, -4 }, { 184611, 10, -4 }, { 113943, 10, -4 } }, y { { 612, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 46475, 10, -4 }, { 32801, 10, -4 }, { 50082, 10, -4 }, { 84933, 10, -4 }, { 98593, 10, -4 }, { 81273, 10, -4 }, { 362, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 89933, 10, -4 }, { 104933, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 41547, 10, -4 }, { 362, 10, -2 }, { 36408, 10, -4 }, { 20853, 10, -4 }, { 62, 10, -2 }, { 25992, 10, -4 }, { 41442, 10, -4 }, { 89933, 10, -4 }, { 94933, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 }, { 231, 10, -2 }, { 393, 10, -2 }, { 15, 10, -1 }, { 15, 10, -1 }, { 324, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 324, 10, -2 }, { 474, 10, -2 }, { 47746, 10, -4 }, { 393, 10, -2 }, { 14654, 10, -4 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 22871, 10, -4 }, { 93033, 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 }, aid1 { 19, 19, 26, 26, 28, 29, 30, 31, 35, 35, 36, 37, 38, 39, 40, 40, 40, 41, 43, 43, 46, 48, 49 }, aid2 { 41, 47, 28, 29, 30, 31, 32, 32, 36, 38, 37, 39, 42, 42, 41, 44, 49, 46, 44, 47, 48, 51, 51 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 125, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 17 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FB9C00000000000000000000000000000000000003C60C1 020000000000815000001F00100800000C0CC1981432C883C002008802A5D65800820000250200 0888810864C808603AC89591942188609400C8C9C71C89C09EC800004000120000900000800024 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl) phenyl]carbamoyl]-2-methyl-phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-ca rboxamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl) anilino]-oxomethyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-c arboxamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl) phenyl]carbamoyl]-2-methylphenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-car boxamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl) phenyl]carbamoyl]-2-methyl-phenyl]-4-oxidanylidene-7-(trifluoromethyl)-1H-quin oline-3-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phen yl]carbamoyl]-2-methyl-phenyl]-4-keto-7-(trifluoromethyl)-1H-quinoline-3-carbo xamide;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C33H31F6N5O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)18-2 1-6-8-23(16-26(21)33(37,38)39)41-30(46)20-5-4-19(2)27(14-20)42-31(47)25-17-40- 28-15-22(32(34,35)36)7-9-24(28)29(25)45;3-2(4,5)1(6)7/h4-9,14-17H,3,10-13,18H2 ,1-2H3,(H,40,45)(H,41,46)(H,42,47);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "NFXPDGXKVDFZQF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 773225973, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C35H32F9N5O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 773644709, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CN C5=C(C4=O)C=CC(=C5)C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CN C5=C(C4=O)C=CC(=C5)C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 131, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 773225973, 10, -6 } } }, count { heavy-atom 54, 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 35 } }