6556
  -OEChem-12152013153D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.5979   -0.0054    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -0.0612    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.2664   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.2354   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.0356   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.0263    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.9894    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.7627    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.2892   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    2.1572    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    1.3365   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.2245   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.2756   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.1588    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -0.0176   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    0.9839   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.7855   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
QWTDNUCVQCZILF-UHFFFAOYSA-N

> <FORMULA>
C5H12

> <MOLECULAR_WEIGHT>
72.151

> <EXACT_MASS>
72.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.088682197750112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.5290196590000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.754800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$