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Showing structure for T3D2970: Ibuprofen
1050 Mrv1652305271900162D 15 15 0 0 1 0 999 V2000 3.7934 2.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > <DATABASE_ID> T3D2970 > <DATABASE_NAME> t3db > <SMILES> CC(C)CC1=CC=C(C=C1)C(C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) > <INCHI_KEY> HEFNNWSXXWATRW-UHFFFAOYSA-N > <FORMULA> C13H18O2 > <MOLECULAR_WEIGHT> 206.2808 > <EXACT_MASS> 206.13067982 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 33 > <JCHEM_AVERAGE_POLARIZABILITY> 23.761548863086013 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-[4-(2-methylpropyl)phenyl]propanoic acid > <ALOGPS_LOGP> 3.50 > <JCHEM_LOGP> 3.8435581993333345 > <ALOGPS_LOGS> -3.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.851939431757335 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 60.73190000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.84e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> ibuprofen, (+-)- > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for T3D2970: Ibuprofen