2893
  -OEChem-10051720433D

 44 45  0     1  0  0  0  0  0999 V2000
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    0.5172    2.6889   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    2.2751   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -0.4527   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0882   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -0.1755    1.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1252    0.0653   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.9770    0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1191    0.3010    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.5251   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.6900   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -0.9010    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    1.9350    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.5524    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5388    0.0768    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.7805    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.3955   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.1445    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -1.7596   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.6340   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -2.0211    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -1.3735   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.7023    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    0.5679   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.7888   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.9131    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.9984    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.5443    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -1.9224   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -1.1137   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -2.3675   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    0.3238   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    1.5005   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2352   -1.2164    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -1.7920    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.2445    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    1.8659    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    3.2187   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -0.4096    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    0.2615   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.8254    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -2.1416   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -3.6962   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
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  5 21  1  0  0  0  0
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 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

> <INCHI_KEY>
WZHCOOQXZCIUNC-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0206933894149933e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94867940634959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.715085545

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.991099938529693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1148928868871115

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.05940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$