PC-Compound ::= { id { id cid 46902919 }, 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, 87, 88 }, element { f, f, f, f, f, f, o, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 40, 41, 41, 41, 42, 43, 43, 44, 45, 45, 45, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 53 }, aid2 { 30, 30, 30, 53, 53, 53, 32, 37, 45, 39, 54, 88, 54, 18, 19, 22, 20, 21, 23, 31, 32, 73, 36, 39, 77, 44, 46, 52, 20, 55, 56, 21, 57, 58, 59, 60, 61, 62, 24, 63, 64, 25, 65, 66, 26, 27, 67, 68, 69, 28, 30, 29, 70, 31, 71, 31, 72, 33, 34, 35, 36, 74, 37, 75, 38, 38, 76, 40, 42, 44, 42, 43, 46, 78, 47, 48, 79, 80, 81, 82, 83, 49, 84, 50, 85, 51, 86, 51, 87, 52, 54 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, triple, 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, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 65991, 10, -4 }, { 75991, 10, -4 }, { 55991, 10, -4 }, { 50316, 10, -4 }, { 53976, 10, -4 }, { 63976, 10, -4 }, { 74651, 10, -4 }, { 117953, 10, -4 }, { 117953, 10, -4 }, { 76297, 10, -4 }, { 67637, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 117953, 10, -4 }, { 57331, 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 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 91972, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 109292, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 58976, 10, -4 }, { 67637, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 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 }, { 88681, 10, -4 }, { 86602, 10, -4 }, { 100632, 10, -4 }, { 114662, 10, -4 }, { 95263, 10, -4 }, { 95263, 10, -4 }, { 123322, 10, -4 }, { 123513, 10, -4 }, { 131982, 10, -4 }, { 129713, 10, -4 }, { 109292, 10, -4 }, { 83312, 10, -4 }, { 97341, 10, -4 }, { 69282, 10, -4 }, { 83312, 10, -4 }, { 81666, 10, -4 } }, y { { 1362, 10, -2 }, { 1262, 10, -2 }, { 1262, 10, -2 }, { 15986, 10, -3 }, { 173521, 10, -4 }, { 1562, 10, -2 }, { 812, 10, -2 }, { 862, 10, -2 }, { 562, 10, -2 }, { 16486, 10, -3 }, { 17986, 10, -3 }, { 1112, 10, -2 }, { 1012, 10, -2 }, { 962, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 12, 10, -2 }, { 1162, 10, -2 }, { 1012, 10, -2 }, { 1112, 10, -2 }, { 962, 10, -2 }, { 1162, 10, -2 }, { 962, 10, -2 }, { 1112, 10, -2 }, { 1012, 10, -2 }, { 1162, 10, -2 }, { 1012, 10, -2 }, { 1112, 10, -2 }, { 962, 10, -2 }, { 1262, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 812, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 16486, 10, -3 }, { 16986, 10, -3 }, { 120949, 10, -4 }, { 120949, 10, -4 }, { 95374, 10, -4 }, { 102277, 10, -4 }, { 117026, 10, -4 }, { 110123, 10, -4 }, { 9145, 10, -3 }, { 9145, 10, -3 }, { 120949, 10, -4 }, { 120949, 10, -4 }, { 9145, 10, -3 }, { 9145, 10, -3 }, { 106569, 10, -4 }, { 1043, 10, -2 }, { 95831, 10, -4 }, { 981, 10, -2 }, { 1143, 10, -2 }, { 9, 10, 0 }, { 993, 10, -2 }, { 681, 10, -2 }, { 924, 10, -2 }, { 681, 10, -2 }, { 531, 10, -2 }, { 393, 10, -2 }, { 393, 10, -2 }, { 75831, 10, -4 }, { 781, 10, -2 }, { 86569, 10, -4 }, { 15, 10, -1 }, { 324, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 16796, 10, -3 } }, 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 }, aid1 { 16, 16, 24, 24, 26, 27, 28, 29, 33, 33, 34, 35, 36, 37, 40, 40, 41, 41, 43, 43, 47, 48, 49, 50 }, aid2 { 44, 46, 26, 27, 28, 29, 31, 31, 34, 35, 36, 37, 38, 38, 42, 44, 42, 46, 47, 48, 49, 50, 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 { 117, 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 15 }, { 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 3 }, { 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 9 }, { 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 '00000371F07FB9C00000000000000000000000000000000000003C78C1 02000000000001D400001F00100800000C0CC19A163ECE93C81600B80635F75C00A28820352220 08D8212E6CD80CE6FAC4F59B9431A866D419C8E9CFBED9D38EC800014200100000900002840020 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 "5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3 -(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]pyridine-3-carboxamide;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 "5-(4-cyanophenyl)-N-[3-[[4-[(4-ethyl-1-piperazinyl)methyl]-3 -(trifluoromethyl)anilino]-oxomethyl]-5-methoxyphenyl]-3-pyridinecarboxamide;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 "5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3 -(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;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 "5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3 -(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]pyridine-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 "5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazino)methyl]-3-(tr ifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]nicotinamide;2,2,2-trifluoroa cetic 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/C35H33F3N6O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)22-2 5-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-1 4-27(20-40-21-28)24-6-4-23(19-39)5-7-24;3-2(4,5)1(6)7/h4-9,14-18,20-21H,3,10-1 3,22H2,1-2H3,(H,41,45)(H,42,46);(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 "JCKDFKQHXBPNAJ-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 { 756249488, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C37H34F6N6O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 756693479, 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(=CC(=C3)OC)NC(=O)C4=C N=CC(=C4)C5=CC=C(C=C5)C#N)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(=CC(=C3)OC)NC(=O)C4=C N=CC(=C4)C5=CC=C(C=C5)C#N)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 { 148, 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 { 756249488, 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 4 } }