6337
  -OEChem-10061700183D

  8  7  0     0  0  0  0  0  0999 V2000
    1.4165    0.2652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -1.2536   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -1.2536    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.9925    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.9925   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3

> <INCHI_KEY>
HRYZWHHZPQKTII-UHFFFAOYSA-N

> <FORMULA>
C2H5Cl

> <MOLECULAR_WEIGHT>
64.514

> <EXACT_MASS>
64.007977867

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.424913758595931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloroethane

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.192822742

> <ALOGPS_LOGS>
-0.66

> <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>
16.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$