9867758
  -OEChem-01051815253D

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    7.3724    0.8973   -0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5825   -3.2101   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    0.2229   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9802    1.8536   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.0449    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -0.0949   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.9912    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -1.2525   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -1.3261   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.9177    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.2410   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -0.3176   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   -3.3790    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -2.4377   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8757   -1.9180    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -3.6187    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5434   -2.9136   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672    1.2274   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216   -0.4510   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05653

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PNAWUIKCVQSLFG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=C(C(=O)NC1=CC(F)=C(C(O)=O)C(F)=C1)C(O)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)

> <INCHI_KEY>
PNAWUIKCVQSLFG-UHFFFAOYSA-N

> <FORMULA>
C22H22ClF2NO4

> <MOLECULAR_WEIGHT>
437.87

> <EXACT_MASS>
437.1205422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25255103932547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-amido)-2,6-difluorobenzoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.934983395666666

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.7514868194744135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6230224580376413

> <JCHEM_PKA_STRONGEST_BASIC>
-4.012323464704945

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
111.59579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-amido)-2,6-difluorobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$