71373063
  -OEChem-09161918273D

 41 41  0     0  0  0  0  0  0999 V2000
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   -4.8684   -1.5004   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    2.1806   -0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.7789    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    1.1432    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    0.3256   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    1.0732   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    1.6435    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    0.7115   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -0.7012    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.3267   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -1.6338   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.7451   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.5099    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.8689    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -0.7971    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -2.7932   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    1.6559    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    2.2093    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    1.0118    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.7476   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.4730   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    1.5068    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812    1.3751    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    0.9153   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    2.7086    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.4177   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4350    1.7650   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7212    1.3503    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    2.9289   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OCCCC(C)(C)C(O)=O)C=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-11-5-6-12(10-16)9-13(11)19-8-4-7-15(2,3)14(17)18/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,17,18)

> <INCHI_KEY>
QTBNDWGXAYVPOX-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.88074376690651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(hydroxymethyl)-2-methylphenoxy]-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.1088726673333342

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.989039622732784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319723620587404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8035941610169273

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
73.5938

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(hydroxymethyl)-2-methylphenoxy]-2,2-dimethylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$