PC-Compounds ::= { { id { id cid 49792093 }, 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 }, element { cl, cl, f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23 }, aid2 { 22, 24, 25, 25, 25, 9, 35, 10, 11, 27, 10, 14, 10, 12, 26, 13, 14, 17, 18, 15, 16, 28, 20, 29, 21, 30, 22, 31, 23, 32, 20, 21, 25, 33, 34, 24, 24, 36 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 44499, 10, -4 }, { 24608, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 50823, 10, -4 }, { 3809, 10, -3 }, { 25, 10, -1 }, { 40878, 10, -4 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3681, 10, -3 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 42688, 10, -4 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 38621, 10, -4 }, { 22798, 10, -4 }, { 28676, 10, -4 }, { 3, 10, 0 }, { 434, 10, -2 }, { 43987, 10, -4 }, { 16013, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 48854, 10, -4 }, { 23221, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 54467, 10, -4 }, { 16632, 10, -4 } }, y { { 5292, 10, -3 }, { 5501, 10, -3 }, { -5501, 10, -3 }, { -4501, 10, -3 }, { -4501, 10, -3 }, { 17423, 10, -4 }, { 868, 10, -4 }, { 10378, 10, -4 }, { 18468, 10, -4 }, { 10378, 10, -4 }, { -501, 10, -3 }, { 27604, 10, -4 }, { -1501, 10, -3 }, { 868, 10, -4 }, { -2001, 10, -3 }, { -2001, 10, -3 }, { 35694, 10, -4 }, { 28649, 10, -4 }, { -3501, 10, -3 }, { -3001, 10, -3 }, { -3001, 10, -3 }, { 4483, 10, -3 }, { 37785, 10, -4 }, { 45875, 10, -4 }, { -4501, 10, -3 }, { 12804, 10, -4 }, { -1048, 10, -4 }, { -1048, 10, -4 }, { -1691, 10, -3 }, { -1691, 10, -3 }, { 35046, 10, -4 }, { 23633, 10, -4 }, { -3311, 10, -3 }, { -3311, 10, -3 }, { 22439, 10, -4 }, { 38433, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 15, 16, 17, 18, 19, 19, 22, 23 }, aid2 { 10, 11, 10, 14, 6, 14, 17, 18, 15, 16, 20, 21, 22, 23, 20, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 446, 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 5 }, { 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 2 }, { 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 '00000371C07B21800600000000000000000000000001600000003060 0000000000000001D000001F02100800000C1EE19F363D9096C99200A0033667640482802DB117 A009DB60387E988A7EA2C19B119470086CD003D8D82790C0E00E44000020000000048800004000 000008000000000000'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 "(3,4-dichlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imi dazol-2-yl]methanol" }, { 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 "(3,4-dichlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imi dazol-2-yl]methanol" }, { 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 "(3,4-dichlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H< /I>-imidazol-2-yl]methanol" }, { 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 "(3,4-dichlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imi dazol-2-yl]methanol" }, { 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 "(3,4-dichlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imi dazol-2-yl]methanol" }, { 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 "(3,4-dichlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imi dazol-2-yl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H11Cl2F3N2O/c18-12-6-3-10(7-13(12)19)15(25)16- 23-8-14(24-16)9-1-4-11(5-2-9)17(20,21)22/h1-8,15,25H,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HXZQADNMZIZIRI-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 { 47, 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 "386.0200529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11Cl2F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=CN=C(N2)C(C3=CC(=C(C=C3)Cl)Cl)O)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=CN=C(N2)C(C3=CC(=C(C=C3)Cl)Cl)O)C(F)(F)F" }, { 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 { 489, 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 "386.0200529" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }