PC-Compounds ::= { { id { id cid 49795154 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 5, 35, 7, 10, 26, 7, 15, 6, 7, 23, 8, 9, 11, 24, 12, 25, 14, 15, 13, 16, 13, 17, 27, 18, 19, 28, 29, 30, 31, 32, 33, 34, 20, 36, 21, 37, 22, 38, 22, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 101588, 10, -4 }, { 2866, 10, -3 }, { 55116, 10, -4 }, { 47026, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 61808, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71753, 10, -4 }, { 56808, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 77631, 10, -4 }, { 7582, 10, -3 }, { 87576, 10, -4 }, { 85765, 10, -4 }, { 91643, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 56405, 10, -4 }, { 3732, 10, -3 }, { 59329, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 23291, 10, -4 }, { 75109, 10, -4 }, { 72176, 10, -4 }, { 9122, 10, -3 }, { 88287, 10, -4 } }, y { { 10671, 10, -4 }, { 11488, 10, -4 }, { 742, 10, -3 }, { 21433, 10, -4 }, { 6488, 10, -4 }, { -3512, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { -8512, 10, -4 }, { 14852, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { -23512, 10, -4 }, { 13807, 10, -4 }, { 23512, 10, -4 }, { -23512, 10, -4 }, { -23512, 10, -4 }, { 21897, 10, -4 }, { 4671, 10, -4 }, { 20852, 10, -4 }, { 3626, 10, -4 }, { 11716, 10, -4 }, { 12688, 10, -4 }, { -5412, 10, -4 }, { -5412, 10, -4 }, { 1356, 10, -4 }, { -29712, 10, -4 }, { 29176, 10, -4 }, { -18143, 10, -4 }, { -26612, 10, -4 }, { -28882, 10, -4 }, { -28882, 10, -4 }, { -26612, 10, -4 }, { -18143, 10, -4 }, { 8388, 10, -4 }, { 27561, 10, -4 }, { -345, 10, -4 }, { 25867, 10, -4 }, { -2038, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 6, 8, 9, 10, 11, 12, 14, 14, 18, 19, 20, 21 }, aid2 { 7, 10, 7, 15, 2, 8, 9, 11, 12, 15, 13, 13, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 349, 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 '00000371E07B21000000000000000000000000000001600000003060 0000000000000001D000001F00100800000C1CE19F0E3F9096C99200A0033667640482802DB112 A009D920387C988A7EA2C099119470086CD003D8D82790C0E00E00000200000000000000040000 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 "(3,5-dimethylphenyl)-[5-(4-fluorophenyl)-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 "(3,5-dimethylphenyl)-[5-(4-fluorophenyl)-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 "(3,5-dimethylphenyl)-[5-(4-fluorophenyl)-1H-imidazo l-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 "(3,5-dimethylphenyl)-[5-(4-fluorophenyl)-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 "(3,5-dimethylphenyl)-[5-(4-fluorophenyl)-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 "(3,5-dimethylphenyl)-[5-(4-fluorophenyl)-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/C18H17FN2O/c1-11-7-12(2)9-14(8-11)17(22)18-20-10- 16(21-18)13-3-5-15(19)6-4-13/h3-10,17,22H,1-2H3,(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 "MIHYWLRDYHFONH-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 { 34, 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 "296.13249133" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17FN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)C(C2=NC=C(N2)C3=CC=C(C=C3)F)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)C(C2=NC=C(N2)C3=CC=C(C=C3)F)O)C" }, { 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 "296.13249133" } }, 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 } } }