PC-Compounds ::= { { id { id cid 51361124 }, 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 }, element { f, f, f, o, 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, 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, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 26, 26, 26, 14, 9, 10, 13, 11, 12, 14, 16, 23, 46, 19, 23, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 17, 16, 18, 20, 19, 21, 40, 22, 24, 25, 41, 42, 43, 22, 44, 45, 26, 47, 48, 49, 27, 28, 29, 50, 30, 51, 31, 52, 31, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 72798, 10, -4 }, { 81698, 10, -4 }, { 70708, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 55116, 10, -4 }, { 56808, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 47026, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 2, 10, 0 }, { 39595, 10, -4 }, { 71753, 10, -4 }, { 41674, 10, -4 }, { 30084, 10, -4 }, { 34242, 10, -4 }, { 22653, 10, -4 }, { 24732, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 56405, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4757, 10, -3 }, { 28795, 10, -4 }, { 35531, 10, -4 }, { 16756, 10, -4 }, { 20124, 10, -4 } }, y { { 28209, 10, -4 }, { 17219, 10, -4 }, { 8319, 10, -4 }, { 15945, 10, -4 }, { -19055, 10, -4 }, { 945, 10, -4 }, { 11878, 10, -4 }, { 2797, 10, -3 }, { -14055, 10, -4 }, { -14055, 10, -4 }, { -4055, 10, -4 }, { -4055, 10, -4 }, { -29055, 10, -4 }, { 10945, 10, -4 }, { -34055, 10, -4 }, { 15945, 10, -4 }, { -34055, 10, -4 }, { -44055, 10, -4 }, { 25891, 10, -4 }, { -29055, 10, -4 }, { -44055, 10, -4 }, { -49055, 10, -4 }, { 19309, 10, -4 }, { -49055, 10, -4 }, { 32582, 10, -4 }, { 18264, 10, -4 }, { 42363, 10, -4 }, { 29492, 10, -4 }, { 49055, 10, -4 }, { 36183, 10, -4 }, { 45964, 10, -4 }, { -19881, 10, -4 }, { -12978, 10, -4 }, { -12978, 10, -4 }, { -19881, 10, -4 }, { -5131, 10, -4 }, { 1771, 10, -4 }, { 1771, 10, -4 }, { -5131, 10, -4 }, { -30955, 10, -4 }, { -23685, 10, -4 }, { -25955, 10, -4 }, { -34424, 10, -4 }, { -47155, 10, -4 }, { -55255, 10, -4 }, { 5813, 10, -4 }, { -43685, 10, -4 }, { -52155, 10, -4 }, { -54424, 10, -4 }, { 44279, 10, -4 }, { 23427, 10, -4 }, { 55119, 10, -4 }, { 34267, 10, -4 }, { 50113, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 13, 15, 16, 17, 18, 21, 25, 25, 27, 28, 29, 30 }, aid2 { 16, 23, 19, 23, 15, 17, 18, 19, 21, 22, 22, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 616, 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 6 }, { 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 3 }, { 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 '00000371E07BA1800000000000000000000000000001600000003C60 8000000000000001D000001F00100000000C08C19F1433D097C99000A8032772740082802DA712 A0099921A874D88868BAC0D9B1942188688602C8C9671888808E80000040001200000000008000 240000000000000000'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 "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(triflu oromethyl)-1H-imidazol-5-yl]methanone" }, { 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 "[4-(2,3-dimethylphenyl)-1-piperazinyl]-[4-phenyl-2-(triflu oromethyl)-1H-imidazol-5-yl]methanone" }, { 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 "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(triflu oromethyl)-1H-imidazol-5-yl]methanone" }, { 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 "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(triflu oromethyl)-1H-imidazol-5-yl]methanone" }, { 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 "[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-2-(triflu oromethyl)-1H-imidazol-5-yl]methanone" }, { 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 "[4-(2,3-dimethylphenyl)piperazino]-[4-phenyl-2-(trifluorom ethyl)-1H-imidazol-5-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23F3N4O/c1-15-7-6-10-18(16(15)2)29-11-13-30(1 4-12-29)21(31)20-19(17-8-4-3-5-9-17)27-22(28-20)23(24,25)26/h3-10H,11-14H2,1-2 H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FKRLYMBSCVMGAK-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 { 48, 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 "428.18239586" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(N=C(N3)C(F)(F)F)C4=CC=C C=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(N=C(N3)C(F)(F)F)C4=CC=C C=C4)C" }, { 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 { 522, 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 "428.18239586" } }, 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 -1 } } }