10445630
  -OEChem-09161918403D

 41 41  0     0  0  0  0  0  0999 V2000
    0.6031    0.1864   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.2154   -1.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.0070   -1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    0.0794    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.1307    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.7029    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.0951   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    1.2677    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -1.0454    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.5678   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -0.0315   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.1681   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    1.3491   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.0487   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -1.0846   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.3131    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    0.0963    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.6609   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.3961   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.7694    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -1.7323    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.1946   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    1.1158    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    2.0054    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    1.6402    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    1.2477    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906   -0.6906    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545   -2.0697    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -1.0873    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.5794   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.6430    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -1.9663   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771   -1.1189   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    2.2282    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    3.4912    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.8644   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    2.6537    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -2.6099    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.2232   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -2.3975   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -0.8232    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02786

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

> <INCHI_KEY>
VJICDPYDJADQNH-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.786131250175664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
4.086078502333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.400989880649783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2522557156313345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823302662154459

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
73.80000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$