Mrv1909 12152018182D          

 15 16  0  0  1  0            999 V2000
   -0.3020    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.8882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9849    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16295

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC=CC([C@H](C)C2CC2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
BMEARIQHWSVDBS-SNVBAGLBSA-N

> <FORMULA>
C14H20O

> <MOLECULAR_WEIGHT>
204.313

> <EXACT_MASS>
204.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011118675099450893

> <JCHEM_AVERAGE_POLARIZABILITY>
24.64244574232372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-cyclopropylethyl]-6-(propan-2-yl)phenol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.427560654333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.953898665661354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.986191812214507

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
63.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16295

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HSK-3486

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