PC-Compounds ::= { { id { id cid 25058296 }, 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, f, f, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 21, 21, 21, 6, 33, 12, 15, 32, 7, 8, 12, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 28, 29, 30, 31, 13, 14, 16, 15, 18, 17, 34, 35, 36, 19, 37, 20, 38, 20, 21, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 74939, 10, -4 }, { 64103, 10, -4 }, { 79939, 10, -4 }, { 79939, 10, -4 }, { 886, 10, -2 }, { 886, 10, -2 }, { 9726, 10, -3 }, { 9726, 10, -3 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 73834, 10, -4 }, { 77819, 10, -4 }, { 92585, 10, -4 }, { 84614, 10, -4 }, { 84614, 10, -4 }, { 92585, 10, -4 }, { 103366, 10, -4 }, { 9938, 10, -3 }, { 9938, 10, -3 }, { 103366, 10, -4 }, { 66029, 10, -4 }, { 78039, 10, -4 }, { 73103, 10, -4 }, { 69136, 10, -4 }, { 61317, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 } }, y { { -14446, 10, -4 }, { -786, 10, -4 }, { -18106, 10, -4 }, { 9214, 10, -4 }, { -7493, 10, -4 }, { 554, 10, -4 }, { -9446, 10, -4 }, { 5554, 10, -4 }, { -14446, 10, -4 }, { 554, 10, -4 }, { -9446, 10, -4 }, { 554, 10, -4 }, { 8601, 10, -4 }, { 5554, 10, -4 }, { -4446, 10, -4 }, { 18106, 10, -4 }, { -9446, 10, -4 }, { 10554, 10, -4 }, { -4446, 10, -4 }, { 5554, 10, -4 }, { -9446, 10, -4 }, { -837, 10, -3 }, { -15272, 10, -4 }, { 10303, 10, -4 }, { 10303, 10, -4 }, { -19196, 10, -4 }, { -19196, 10, -4 }, { -523, 10, -4 }, { 638, 10, -3 }, { -15272, 10, -4 }, { -837, 10, -3 }, { -13387, 10, -4 }, { 14584, 10, -4 }, { 1618, 10, -3 }, { 24, 10, -1 }, { 20032, 10, -4 }, { -15646, 10, -4 }, { 16754, 10, -4 }, { 8654, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 13, 14, 14, 15, 17, 18, 19 }, aid2 { 12, 15, 13, 14, 15, 18, 17, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 378, 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 4 }, { 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 1 }, { 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 '00000371E07A21800000000000000000000000000001600000003060 0000000000005801F000001F00100800000C4C819E1032C0F2C99200A003246244048280202102 20089920306C980A26E2C0919184700864D001D8D80790D0E10EC0000040000200008000008000 040000000000000000'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 "1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]cyclohexanol" }, { 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 "1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]-1-cyclohexa nol" }, { 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 "1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]cyclo hexan-1-ol" }, { 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 "1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1 -ol" }, { 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 "1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1 -ol" }, { 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 "1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]cyclohexanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H18F3NO/c1-10-12-6-5-11(16(17,18)19)9-13(12)20 -14(10)15(21)7-3-2-4-8-15/h5-6,9,20-21H,2-4,7-8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RCBVWQVDPCQHPJ-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.13404868" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18F3NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(NC2=C1C=CC(=C2)C(F)(F)F)C3(CCCCC3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(NC2=C1C=CC(=C2)C(F)(F)F)C3(CCCCC3)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 { 36, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.13404868" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }