PC-Compounds ::= { { id { id cid 49795644 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 23 }, aid2 { 21, 24, 24, 24, 8, 34, 9, 10, 26, 9, 13, 9, 11, 25, 12, 13, 16, 17, 14, 15, 27, 19, 28, 20, 29, 21, 30, 22, 31, 19, 20, 24, 32, 33, 23, 23, 35, 36 }, order { 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, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 25, 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 { { 2, 10, 0 }, { 37147, 10, -4 }, { 27147, 10, -4 }, { 47147, 10, -4 }, { 5797, 10, -3 }, { 45238, 10, -4 }, { 32147, 10, -4 }, { 48025, 10, -4 }, { 42147, 10, -4 }, { 37147, 10, -4 }, { 43958, 10, -4 }, { 37147, 10, -4 }, { 29057, 10, -4 }, { 45808, 10, -4 }, { 28487, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 37147, 10, -4 }, { 45808, 10, -4 }, { 28487, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 35823, 10, -4 }, { 37147, 10, -4 }, { 51669, 10, -4 }, { 51134, 10, -4 }, { 23161, 10, -4 }, { 51177, 10, -4 }, { 23118, 10, -4 }, { 30368, 10, -4 }, { 56002, 10, -4 }, { 51177, 10, -4 }, { 23118, 10, -4 }, { 61615, 10, -4 }, { 49413, 10, -4 }, { 33301, 10, -4 } }, y { { 43398, 10, -4 }, { -50442, 10, -4 }, { -40442, 10, -4 }, { -40442, 10, -4 }, { 21991, 10, -4 }, { 5435, 10, -4 }, { 14946, 10, -4 }, { 23036, 10, -4 }, { 14946, 10, -4 }, { -442, 10, -4 }, { 32172, 10, -4 }, { -10442, 10, -4 }, { 5435, 10, -4 }, { -15442, 10, -4 }, { -15442, 10, -4 }, { 33217, 10, -4 }, { 40262, 10, -4 }, { -30442, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { 42352, 10, -4 }, { 49397, 10, -4 }, { 50442, 10, -4 }, { -40442, 10, -4 }, { 28052, 10, -4 }, { 3519, 10, -4 }, { 3519, 10, -4 }, { -12342, 10, -4 }, { -12342, 10, -4 }, { 28201, 10, -4 }, { 39614, 10, -4 }, { -28542, 10, -4 }, { -28542, 10, -4 }, { 27007, 10, -4 }, { 54413, 10, -4 }, { 56106, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 11, 11, 12, 12, 14, 15, 16, 17, 18, 18, 21, 22 }, aid2 { 9, 10, 9, 13, 5, 13, 16, 17, 14, 15, 19, 20, 21, 22, 19, 20, 23, 23 } } } } } }, 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 { 415, 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 '00000371C07B21800400000000000000000000000001600000003060 0000000000000001D000001F02100800000C1EE19F363D9096C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0E00E40000020000000008000004000 000000000000000000'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-chlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imidazo l-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-chlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imidazo l-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-chlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H- 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-chlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imidazo l-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-chlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imidazo l-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-chlorophenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imidazo l-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/C17H12ClF3N2O/c18-13-3-1-2-11(8-13)15(24)16-22-9- 14(23-16)10-4-6-12(7-5-10)17(19,20)21/h1-9,15,24H,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YMJYKHBIXZQNDP-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 { 41, 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 "352.0590252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H12ClF3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.7" }, { 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(=C1)Cl)C(C2=NC=C(N2)C3=CC=C(C=C3)C(F)(F)F)O" }, { 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(=C1)Cl)C(C2=NC=C(N2)C3=CC=C(C=C3)C(F)(F)F)O" }, { 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 "352.0590252" } }, count { heavy-atom 24, 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 } } }