PC-Compounds ::= { { id { id cid 51361127 }, 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 }, element { f, f, f, o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 25, 25, 25, 15, 17, 28, 10, 11, 14, 12, 13, 15, 16, 21, 41, 19, 21, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 17, 18, 16, 19, 20, 22, 40, 23, 24, 42, 25, 24, 43, 26, 27, 44, 29, 45, 30, 46, 47, 48, 49, 31, 50, 31, 51, 52 }, order { single, single, single, double, single, single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 70145, 10, -4 }, { 79045, 10, -4 }, { 68055, 10, -4 }, { 26008, 10, -4 }, { 51988, 10, -4 }, { 34668, 10, -4 }, { 34668, 10, -4 }, { 52464, 10, -4 }, { 54155, 10, -4 }, { 43328, 10, -4 }, { 26008, 10, -4 }, { 43328, 10, -4 }, { 26008, 10, -4 }, { 34668, 10, -4 }, { 34668, 10, -4 }, { 43328, 10, -4 }, { 43328, 10, -4 }, { 26008, 10, -4 }, { 44374, 10, -4 }, { 43328, 10, -4 }, { 59155, 10, -4 }, { 26008, 10, -4 }, { 36942, 10, -4 }, { 34668, 10, -4 }, { 691, 10, -2 }, { 39021, 10, -4 }, { 27431, 10, -4 }, { 60649, 10, -4 }, { 3159, 10, -3 }, { 2, 10, 0 }, { 22079, 10, -4 }, { 45449, 10, -4 }, { 49434, 10, -4 }, { 19902, 10, -4 }, { 23887, 10, -4 }, { 49434, 10, -4 }, { 45449, 10, -4 }, { 23887, 10, -4 }, { 19902, 10, -4 }, { 20638, 10, -4 }, { 53753, 10, -4 }, { 48698, 10, -4 }, { 20638, 10, -4 }, { 34668, 10, -4 }, { 44918, 10, -4 }, { 26142, 10, -4 }, { 57549, 10, -4 }, { 66018, 10, -4 }, { 63749, 10, -4 }, { 32879, 10, -4 }, { 14103, 10, -4 }, { 17472, 10, -4 } }, y { { 28209, 10, -4 }, { 17219, 10, -4 }, { 8319, 10, -4 }, { 15945, 10, -4 }, { -29055, 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 }, { 15945, 10, -4 }, { -34055, 10, -4 }, { -34055, 10, -4 }, { 25891, 10, -4 }, { -44055, 10, -4 }, { 19309, 10, -4 }, { -44055, 10, -4 }, { 32582, 10, -4 }, { -49055, 10, -4 }, { 18264, 10, -4 }, { 42363, 10, -4 }, { 29492, 10, -4 }, { -34055, 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 }, { 5813, 10, -4 }, { -47155, 10, -4 }, { -47155, 10, -4 }, { -55255, 10, -4 }, { 44279, 10, -4 }, { 23427, 10, -4 }, { -39424, 10, -4 }, { -37155, 10, -4 }, { -28685, 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 { 8, 8, 9, 9, 14, 14, 16, 17, 18, 20, 22, 23, 23, 26, 27, 29, 30 }, aid2 { 16, 21, 19, 21, 17, 18, 19, 20, 22, 24, 24, 26, 27, 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 { 606, 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 7 }, { 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 4 }, { 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 '00000371E07BB1800000000000000000000000000001600000003C60 8000000000000001D000001F00100000000C0CC19F1633D697C99400A8032772740082882DA732 A0099921AF7CD88E6EBAC4F9BB9531A86CC613D8E96798C8808E00000000000010000000000000 002000000000000000'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-methoxyphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoro methyl)-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-methoxyphenyl)-1-piperazinyl]-[4-phenyl-2-(trifluoro methyl)-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-methoxyphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoro methyl)-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-methoxyphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoro methyl)-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-methoxyphenyl)piperazin-1-yl]-[4-phenyl-2-(trifluoro methyl)-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-methoxyphenyl)piperazino]-[4-phenyl-2-(trifluorometh yl)-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/C22H21F3N4O2/c1-31-17-10-6-5-9-16(17)28-11-13-29( 14-12-28)20(30)19-18(15-7-3-2-4-8-15)26-21(27-19)22(23,24)25/h2-10H,11-14H2,1H 3,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XNRCABRZJKODOK-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.16166041" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(N=C(N3)C(F)(F)F)C4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(N=C(N3)C(F)(F)F)C4=CC=CC= C4" }, { 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 { 615, 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 "430.16166041" } }, 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 } } }