11
  -OEChem-10051720213D

  8  7  0     0  0  0  0  0  0999 V2000
    1.6464   -0.7110    0.1375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -0.7111   -0.1375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    0.7111   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.7111    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    0.7093   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.6007   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.6007    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.7094    1.4219 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
M  END
> <DATABASE_ID>
DB03733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
WSLDOOZREJYCGB-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl2

> <MOLECULAR_WEIGHT>
98.959

> <EXACT_MASS>
97.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.503389465846084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroethane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5005046313333332

> <ALOGPS_LOGS>
-1.22

> <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>
20.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$