PC-Compounds ::= { { id { id cid 49786210 }, 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 }, element { cl, cl, f, o, n, n, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 17, 18, 7, 29, 8, 10, 24, 8, 12, 8, 9, 23, 13, 14, 11, 12, 15, 16, 25, 17, 26, 18, 27, 20, 21, 28, 19, 19, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, 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 }, conformers { { x { { 76698, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 47026, 10, -4 }, { 55116, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 56808, 10, -4 }, { 60875, 10, -4 }, { 61808, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 7082, 10, -3 }, { 54997, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 74888, 10, -4 }, { 59064, 10, -4 }, { 6901, 10, -3 }, { 3732, 10, -3 }, { 42418, 10, -4 }, { 67974, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 48831, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 81054, 10, -4 }, { 5542, 10, -3 }, { 71531, 10, -4 } }, y { { 119, 10, -2 }, { -37215, 10, -4 }, { -37215, 10, -4 }, { -2215, 10, -4 }, { 773, 10, -3 }, { -6283, 10, -4 }, { -7215, 10, -4 }, { -2215, 10, -4 }, { -17215, 10, -4 }, { 9809, 10, -4 }, { 18944, 10, -4 }, { 1149, 10, -4 }, { -22215, 10, -4 }, { -22215, 10, -4 }, { 1999, 10, -3 }, { 27035, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { -37215, 10, -4 }, { 29125, 10, -4 }, { 3617, 10, -3 }, { 37215, 10, -4 }, { -1015, 10, -4 }, { 11878, 10, -4 }, { 501, 10, -4 }, { -19115, 10, -4 }, { -19115, 10, -4 }, { 26386, 10, -4 }, { -5315, 10, -4 }, { -43415, 10, -4 }, { 29773, 10, -4 }, { 41186, 10, -4 }, { 42879, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 9, 10, 11, 11, 13, 14, 15, 16, 17, 18, 20, 21 }, aid2 { 8, 10, 8, 12, 4, 13, 14, 12, 15, 16, 17, 18, 20, 21, 19, 19, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 376, 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 3 }, { 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 '00000371C07B21000600000000000000000000000001600000003060 0000000000000001D000001F02100800000C1EE19F2E3D9096C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0A00E00000020000100000000004000 020000000000000000'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-chloro-5-fluoro-phenyl)-[5-(2-chlorophenyl)-1H-imidazol -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-chloro-5-fluorophenyl)-[5-(2-chlorophenyl)-1H-imidazol- 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-chloro-5-fluorophenyl)-[5-(2-chlorophenyl)-1H-im idazol-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-chloro-5-fluorophenyl)-[5-(2-chlorophenyl)-1H-imidazol- 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-chloranyl-5-fluoranyl-phenyl)-[5-(2-chlorophenyl)-1H-im idazol-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-chloro-5-fluoro-phenyl)-[5-(2-chlorophenyl)-1H-imidazol -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/C16H11Cl2FN2O/c17-10-5-9(6-11(19)7-10)15(22)16-20 -8-14(21-16)12-3-1-2-4-13(12)18/h1-8,15,22H,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BFSXJYAQQSNRIE-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 { 39, 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 "336.0232465" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11Cl2FN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.2" }, { 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=C(C(=C1)C2=CN=C(N2)C(C3=CC(=CC(=C3)Cl)F)O)Cl" }, { 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=C(C(=C1)C2=CN=C(N2)C(C3=CC(=CC(=C3)Cl)F)O)Cl" }, { 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 "336.0232465" } }, count { heavy-atom 22, 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 } } }