PC-Compound ::= { id { id cid 46902908 }, 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 }, element { f, f, f, f, f, f, o, 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, 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, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 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, 36, 36, 37, 38, 38, 39, 40, 41, 42, 43, 44, 44, 45, 45, 47, 47, 48, 49, 49, 49, 50 }, aid2 { 30, 30, 30, 50, 50, 50, 32, 40, 49, 43, 46, 51, 84, 51, 18, 19, 22, 20, 21, 23, 31, 32, 70, 39, 42, 75, 37, 46, 76, 20, 54, 55, 21, 52, 53, 56, 57, 58, 59, 24, 60, 61, 25, 62, 63, 26, 27, 64, 65, 66, 28, 30, 29, 67, 31, 68, 31, 69, 33, 34, 35, 37, 71, 40, 72, 38, 39, 44, 41, 42, 43, 45, 41, 73, 74, 46, 47, 77, 48, 78, 48, 79, 80, 81, 82, 83, 51 }, order { single, single, single, single, single, single, double, single, single, 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, single, single, single, double, double, double, single, double, single, single, single, single, 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 }, conformers { { x { { 94899, 10, -4 }, { 88501, 10, -4 }, { 107511, 10, -4 }, { 6833, 10, -3 }, { 7199, 10, -3 }, { 8199, 10, -3 }, { 77971, 10, -4 }, { 73934, 10, -4 }, { 2858, 10, -3 }, { 51722, 10, -4 }, { 94311, 10, -4 }, { 8565, 10, -3 }, { 127361, 10, -4 }, { 146931, 10, -4 }, { 90862, 10, -4 }, { 32152, 10, -4 }, { 4815, 10, -3 }, { 13404, 10, -3 }, { 130468, 10, -4 }, { 143825, 10, -4 }, { 140253, 10, -4 }, { 117576, 10, -4 }, { 156716, 10, -4 }, { 110898, 10, -4 }, { 163395, 10, -4 }, { 101113, 10, -4 }, { 114004, 10, -4 }, { 94434, 10, -4 }, { 107326, 10, -4 }, { 98006, 10, -4 }, { 97541, 10, -4 }, { 81077, 10, -4 }, { 74399, 10, -4 }, { 64614, 10, -4 }, { 77506, 10, -4 }, { 2269, 10, -3 }, { 57935, 10, -4 }, { 32152, 10, -4 }, { 2269, 10, -3 }, { 70827, 10, -4 }, { 61042, 10, -4 }, { 37988, 10, -4 }, { 35259, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 45044, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 83719, 10, -4 }, { 7699, 10, -3 }, { 8565, 10, -3 }, { 130262, 10, -4 }, { 12433, 10, -3 }, { 128776, 10, -4 }, { 136352, 10, -4 }, { 14403, 10, -3 }, { 149963, 10, -4 }, { 145516, 10, -4 }, { 13794, 10, -3 }, { 112313, 10, -4 }, { 119889, 10, -4 }, { 16198, 10, -3 }, { 154404, 10, -4 }, { 15878, 10, -3 }, { 167535, 10, -4 }, { 16801, 10, -3 }, { 120071, 10, -4 }, { 88368, 10, -4 }, { 109252, 10, -4 }, { 92788, 10, -4 }, { 62688, 10, -4 }, { 83572, 10, -4 }, { 56901, 10, -4 }, { 44188, 10, -4 }, { 34078, 10, -4 }, { 4401, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 84997, 10, -4 }, { 89786, 10, -4 }, { 8244, 10, -3 }, { 9968, 10, -3 } }, y { { 0, 10, 0 }, { 12612, 10, -4 }, { 6399, 10, -4 }, { 107016, 10, -4 }, { 120677, 10, -4 }, { 103356, 10, -4 }, { 31834, 10, -4 }, { 75236, 10, -4 }, { 47977, 10, -4 }, { 35153, 10, -4 }, { 112016, 10, -4 }, { 127016, 10, -4 }, { 15692, 10, -4 }, { 19816, 10, -4 }, { 43402, 10, -4 }, { 14934, 10, -4 }, { 52101, 10, -4 }, { 8249, 10, -4 }, { 25197, 10, -4 }, { 10311, 10, -4 }, { 27259, 10, -4 }, { 1363, 10, -3 }, { 21878, 10, -4 }, { 21073, 10, -4 }, { 14435, 10, -4 }, { 1901, 10, -3 }, { 30578, 10, -4 }, { 26453, 10, -4 }, { 38021, 10, -4 }, { 9505, 10, -4 }, { 35959, 10, -4 }, { 41339, 10, -4 }, { 48783, 10, -4 }, { 4672, 10, -3 }, { 58288, 10, -4 }, { 27981, 10, -4 }, { 54163, 10, -4 }, { 31028, 10, -4 }, { 17981, 10, -4 }, { 65731, 10, -4 }, { 63668, 10, -4 }, { 22981, 10, -4 }, { 40534, 10, -4 }, { 32981, 10, -4 }, { 12981, 10, -4 }, { 42596, 10, -4 }, { 27981, 10, -4 }, { 17981, 10, -4 }, { 77298, 10, -4 }, { 112016, 10, -4 }, { 117016, 10, -4 }, { 31394, 10, -4 }, { 2607, 10, -3 }, { 4972, 10, -4 }, { 2496, 10, -4 }, { 4114, 10, -4 }, { 9437, 10, -4 }, { 30536, 10, -4 }, { 33012, 10, -4 }, { 10353, 10, -4 }, { 7877, 10, -4 }, { 25155, 10, -4 }, { 27631, 10, -4 }, { 10295, 10, -4 }, { 9821, 10, -4 }, { 18576, 10, -4 }, { 31856, 10, -4 }, { 25175, 10, -4 }, { 43914, 10, -4 }, { 49295, 10, -4 }, { 40827, 10, -4 }, { 59566, 10, -4 }, { 68283, 10, -4 }, { 22981, 10, -4 }, { 9041, 10, -4 }, { 56716, 10, -4 }, { 39181, 10, -4 }, { 6781, 10, -4 }, { 31081, 10, -4 }, { 14881, 10, -4 }, { 71231, 10, -4 }, { 78577, 10, -4 }, { 83365, 10, -4 }, { 115116, 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 }, aid1 { 16, 16, 24, 24, 26, 27, 28, 29, 33, 33, 34, 35, 36, 36, 36, 37, 38, 39, 40, 44, 45, 47 }, aid2 { 39, 42, 26, 27, 28, 29, 31, 31, 34, 35, 37, 40, 38, 39, 44, 41, 42, 45, 41, 47, 48, 48 } } } } } }, 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 { 109, 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 14 }, { 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 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 '00000371F07FB9C00000000000000000000000000001600000003C60C1 00000000005801F400001F00100800000C0CC19E163ECEF3C99600A803B5F75C00828820352220 08D9A1BE6CD80C66FAC4B5BB9431A866D419C8E9C7BED9D39E8800014200120000100002840024 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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen yl]-3-[[2-(1H-indol-3-yl)-2-oxo-acetyl]amino]-5-methoxy-benzamide;2,2,2-triflu oroacetic 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-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phen yl]-3-[[2-(1H-indol-3-yl)-1,2-dioxoethyl]amino]-5-methoxybenzamide;2,2,2-trifl uoroacetic 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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen yl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluor oacetic 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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen yl]-3-[[2-(1H-indol-3-yl)-2-oxidanylidene-ethanoyl]amino]-5-methoxy-benzamide; 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-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]- 3-[[2-(1H-indol-3-yl)-2-keto-acetyl]amino]-5-methoxy-benzamide;2,2,2-trifluoro acetic 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/C32H32F3N5O4.C2HF3O2/c1-3-39-10-12-40(13-11-39)19-2 0-8-9-22(17-27(20)32(33,34)35)37-30(42)21-14-23(16-24(15-21)44-2)38-31(43)29(4 1)26-18-36-28-7-5-4-6-25(26)28;3-2(4,5)1(6)7/h4-9,14-18,36H,3,10-13,19H2,1-2H3 ,(H,37,42)(H,38,43);(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 "LHHNLZWHHASTAJ-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 { 721233503, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C34H33F6N5O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 721646139, 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)C(=O )C4=CNC5=CC=CC=C54)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)C(=O )C4=CNC5=CC=CC=C54)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 { 144, 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 { 721233503, 10, -6 } } }, count { heavy-atom 51, 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 12 } }