5977
  -OEChem-10051722113D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.4251   -1.5216    0.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.1713   -1.7101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.3565    0.9399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.0924    1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    0.0019    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    0.0022   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.2846   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -1.2025   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    1.2607   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.4237   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.1736   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -2.1514   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.1670   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -1.2347   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.0872    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11386

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

> <INCHI_KEY>
OSASVXMJTNOKOY-UHFFFAOYSA-N

> <FORMULA>
C4H7Cl3O

> <MOLECULAR_WEIGHT>
177.45

> <EXACT_MASS>
175.9562479

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.750052884642416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trichloro-2-methylpropan-2-ol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7537306483333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.591130879878591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.852439353141105

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.272800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobutanol

> <JCHEM_VEBER_RULE>
1

$$$$