PC-Compound ::= { id { id cid 2379453 }, 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 }, element { f, f, f, o, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 24, 24, 24, 19, 7, 9, 13, 7, 14, 15, 8, 10, 32, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 14, 16, 17, 19, 42, 43, 20, 44, 18, 45, 20, 24, 22, 46, 23, 27, 28, 29, 25, 26, 30, 31, 30, 56, 31, 57, 47, 48, 51, 52, 54, 55, 49, 50, 53, 58, 59 }, order { single, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 84139, 10, -4 }, { 70956, 10, -4 }, { 7902, 10, -3 }, { 43864, 10, -4 }, { 38908, 10, -4 }, { 51998, 10, -4 }, { 41998, 10, -4 }, { 3654, 10, -3 }, { 29703, 10, -4 }, { 26768, 10, -4 }, { 21304, 10, -4 }, { 2, 10, 0 }, { 46998, 10, -4 }, { 55088, 10, -4 }, { 57876, 10, -4 }, { 47927, 10, -4 }, { 64668, 10, -4 }, { 65837, 10, -4 }, { 53809, 10, -4 }, { 5741, 10, -3 }, { 7732, 10, -3 }, { 59687, 10, -4 }, { 71442, 10, -4 }, { 74988, 10, -4 }, { 69632, 10, -4 }, { 55619, 10, -4 }, { 83198, 10, -4 }, { 6923, 10, -3 }, { 8541, 10, -3 }, { 7551, 10, -3 }, { 61497, 10, -4 }, { 42332, 10, -4 }, { 35678, 10, -4 }, { 25396, 10, -4 }, { 33088, 10, -4 }, { 28666, 10, -4 }, { 21439, 10, -4 }, { 1513, 10, -3 }, { 19369, 10, -4 }, { 16582, 10, -4 }, { 14194, 10, -4 }, { 62183, 10, -4 }, { 63016, 10, -4 }, { 4287, 10, -3 }, { 69642, 10, -4 }, { 58034, 10, -4 }, { 88214, 10, -4 }, { 86842, 10, -4 }, { 81766, 10, -4 }, { 90426, 10, -4 }, { 78182, 10, -4 }, { 72874, 10, -4 }, { 89055, 10, -4 }, { 64214, 10, -4 }, { 65586, 10, -4 }, { 72154, 10, -4 }, { 49453, 10, -4 }, { 81676, 10, -4 }, { 58975, 10, -4 } }, y { { -42286, 10, -4 }, { -47405, 10, -4 }, { -29103, 10, -4 }, { 8, 10, -1 }, { -19782, 10, -4 }, { -10271, 10, -4 }, { -10271, 10, -4 }, { -2122, 10, -4 }, { -23166, 10, -4 }, { -1283, 10, -4 }, { -18102, 10, -4 }, { -8381, 10, -4 }, { -2566, 10, -3 }, { -19782, 10, -4 }, { -2181, 10, -4 }, { -36035, 10, -4 }, { -23871, 10, -4 }, { -34222, 10, -4 }, { 6954, 10, -4 }, { -40344, 10, -4 }, { 39315, 10, -4 }, { 15044, 10, -4 }, { 31225, 10, -4 }, { -38254, 10, -4 }, { 13999, 10, -4 }, { 2418, 10, -3 }, { 47405, 10, -4 }, { 45193, 10, -4 }, { 33437, 10, -4 }, { 22089, 10, -4 }, { 3227, 10, -3 }, { 9, 10, -3 }, { 4017, 10, -4 }, { -27626, 10, -4 }, { -2836, 10, -3 }, { 462, 10, -3 }, { 1885, 10, -4 }, { -17532, 10, -4 }, { -23992, 10, -4 }, { -3208, 10, -4 }, { -10557, 10, -4 }, { -6641, 10, -4 }, { 1286, 10, -4 }, { -39621, 10, -4 }, { -20169, 10, -4 }, { -46513, 10, -4 }, { 43761, 10, -4 }, { 52421, 10, -4 }, { 28421, 10, -4 }, { 29793, 10, -4 }, { 51049, 10, -4 }, { 50209, 10, -4 }, { 38453, 10, -4 }, { 48837, 10, -4 }, { 40177, 10, -4 }, { 8335, 10, -4 }, { 24828, 10, -4 }, { 21441, 10, -4 }, { 37934, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 13, 14, 16, 17, 18, 22, 22, 23, 23, 25, 26 }, aid2 { 7, 13, 7, 14, 14, 16, 17, 20, 18, 20, 25, 26, 30, 31, 30, 31 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 636, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B2180000000000000000000000000000160000000306000 000580000058B1F400001F00000000000E0CC19F1433D0B70C1000A803A672640082802D2512A0 09D821B874D88868B2C09DB1942108688002C8C9A71888C08FC800004000000020900000800000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetra hydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetra hydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetra hydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetra hydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetra hydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H28F3N2O/c1-24(2,3)18-10-8-17(9-11-18)22(31)16-3 0-21-15-19(25(26,27)28)12-13-20(21)29-14-6-4-5-7-23(29)30/h8-13,15H,4-7,14,16H 2,1-3H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ACDRFPGHNWRAQM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 429215373, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H28F3N2O+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 42949783, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)C1=CC=C(C=C1)C(=O)CN2C3=[N+](CCCCC3)C4=C2C=C(C=C4)C( F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)C1=CC=C(C=C1)C(=O)CN2C3=[N+](CCCCC3)C4=C2C=C(C=C4)C( F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 259, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 429215373, 10, -6 } } }, count { heavy-atom 31, 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 2 } }