PC-Compounds ::= { { id { id cid 46943895 }, 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, 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, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 23, 20, 20, 20, 24, 9, 35, 10, 11, 27, 10, 15, 10, 13, 26, 12, 15, 14, 16, 17, 18, 19, 20, 28, 21, 29, 23, 30, 24, 31, 22, 32, 22, 33, 34, 25, 25, 36 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, 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 { { 28833, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 6048, 10, -3 }, { 66804, 10, -4 }, { 54071, 10, -4 }, { 40981, 10, -4 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 3732, 10, -3 }, { 37891, 10, -4 }, { 54641, 10, -4 }, { 42846, 10, -4 }, { 58669, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 38779, 10, -4 }, { 54602, 10, -4 }, { 44656, 10, -4 }, { 60503, 10, -4 }, { 59967, 10, -4 }, { 31994, 10, -4 }, { 6001, 10, -3 }, { 39202, 10, -4 }, { 64835, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 70448, 10, -4 }, { 42135, 10, -4 } }, y { { 29875, 10, -4 }, { -18965, 10, -4 }, { -32625, 10, -4 }, { -15305, 10, -4 }, { 43965, 10, -4 }, { 8468, 10, -4 }, { -8087, 10, -4 }, { 1424, 10, -4 }, { 9514, 10, -4 }, { 1424, 10, -4 }, { -13965, 10, -4 }, { -23965, 10, -4 }, { 18649, 10, -4 }, { -28965, 10, -4 }, { -8087, 10, -4 }, { -28965, 10, -4 }, { 19694, 10, -4 }, { 26739, 10, -4 }, { -38965, 10, -4 }, { -23965, 10, -4 }, { -38965, 10, -4 }, { -43965, 10, -4 }, { 2883, 10, -3 }, { 35875, 10, -4 }, { 3692, 10, -3 }, { 1453, 10, -3 }, { -10003, 10, -4 }, { -10003, 10, -4 }, { -25865, 10, -4 }, { 14679, 10, -4 }, { 26091, 10, -4 }, { -42065, 10, -4 }, { -42065, 10, -4 }, { -50165, 10, -4 }, { 13484, 10, -4 }, { 42584, 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, 14, 16, 17, 18, 19, 21, 23, 24 }, aid2 { 10, 11, 10, 15, 6, 15, 14, 16, 17, 18, 19, 21, 23, 24, 22, 22, 25, 25 } } } } } }, 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 { 453, 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 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 '00000371C07B21C00400000000000000000000000001600000003060 0000000000000001D000001F02100800000C1EE19F3E3D9096C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0A00E80000020001000000000004000 200000000000000000'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-(trifluoromethyl)phenyl]- 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-(trifluoromethyl)phenyl]-1 H-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-(trifluoromethyl)phenyl]-1 H-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-chloro-5-fluorophenyl)-[5-[2-(trifluoromethyl)phenyl]-1 H-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-(trifluoromethyl)ph enyl]-1H-imidazol-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-(trifluoromethyl)phenyl]- 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/C17H11ClF4N2O/c18-10-5-9(6-11(19)7-10)15(25)16-23 -8-14(24-16)12-3-1-2-4-13(12)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 "HOZVHOBDARTDKX-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 { 42, 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 "370.0496033" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11ClF4N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.7" }, { 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=C(C(=C1)C2=CN=C(N2)C(C3=CC(=CC(=C3)Cl)F)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=C(C(=C1)C2=CN=C(N2)C(C3=CC(=CC(=C3)Cl)F)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 "370.0496033" } }, 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 } } }