34
  -OEChem-02012111273D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.6622    0.5667   -0.1219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    0.6995    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -0.5131   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.7531    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.3263   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.4512   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.6917   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.7788    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    1.4140   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  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
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <INCHI_KEY>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <FORMULA>
C2H5ClO

> <MOLECULAR_WEIGHT>
80.51

> <EXACT_MASS>
80.0028925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3796155898809401e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
7.335470045332613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroethan-1-ol

> <JCHEM_LOGP>
0.14591277533333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.855936059996992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8618135673573155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.604599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

$$$$