86301664
  -OEChem-12152013183D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.5255    1.9249    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.1958    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.2944    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -0.8134    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.6930   -0.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6325   -0.0396   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.3826   -1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    0.6072    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.3872   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.0934    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    0.5812    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -2.0878   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -1.4410   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.6040   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.0291    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.7823   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    1.2605    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.0351    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.8154    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -0.5848    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.4608    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    2.0798   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.9495   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.6587   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -1.9208   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.6304    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -3.1360   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.0084   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    1.0591   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    1.1918   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -0.3988   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -1.0621    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.5517    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.0300    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    2.3766   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$