33
  -OEChem-02012111263D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.6005    0.6132   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.6809    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.8324    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.4617   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064   -1.4207   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -1.4201    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.3214   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00023

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

> <INCHI_KEY>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO

> <MOLECULAR_WEIGHT>
78.498

> <EXACT_MASS>
77.987242425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.514145486947706e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
6.468590813558273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroacetaldehyde

> <JCHEM_LOGP>
0.15538184333333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.069858896036218

> <JCHEM_PKA_STRONGEST_BASIC>
-7.285431629612898

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.471500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

$$$$