445768
  -OEChem-10051719403D

 11 10  0     1  0  0  0  0  0999 V2000
   -1.2275    1.3536    0.2707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.1738    0.6005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.1547   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8671   -0.0329   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.3398    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.2709   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.9329   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.8210   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.2366    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4437    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -2.2715   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1

> <INCHI_KEY>
KNKRKFALVUDBJE-GSVOUGTGSA-N

> <FORMULA>
C3H6Cl2

> <MOLECULAR_WEIGHT>
112.986

> <EXACT_MASS>
111.984655606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.297077354799862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1,2-dichloropropane

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9170796559999999

> <ALOGPS_LOGS>
-1.73

> <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>
25.0744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$