3463
  -OEChem-10051719323D

 40 40  0     0  0  0  0  0  0999 V2000
   -0.6630    0.1444    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.5237    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.2145    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    0.1813   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.3825   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.3361    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5104   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.8246   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.4312    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.3489    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -0.0907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.3737    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.9733    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.7515   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -1.5953   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.5328   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -2.5226    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    1.8872   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.7507   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.5975   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.9712    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    2.3388    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.9483   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.2486   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    1.3608   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -1.0221   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.7868   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.4515   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.8562   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    2.1030    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.8357    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.9789    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.5897   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -0.7194   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -3.4771   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.3970   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.5947    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    2.0691    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    2.8018   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    1.6810   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

> <INCHI_KEY>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973958373486849

> <JCHEM_AVERAGE_POLARIZABILITY>
28.9023368730034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.389643824

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416800554942657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837321215457823

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.8191

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$