6597
  -OEChem-10051721283D

  8  7  0     0  0  0  0  0  0999 V2000
    1.6399    1.2497    0.3651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.4806   -0.5767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.6378    0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.9508   -0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.2005    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.1183   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.5373    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -0.4291    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

> <INCHI_KEY>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

> <FORMULA>
C2H2Cl2O2

> <MOLECULAR_WEIGHT>
128.942

> <EXACT_MASS>
127.943184722

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999801863013905

> <JCHEM_AVERAGE_POLARIZABILITY>
9.323085177602705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0581826133333334

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2969741576208516

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.6195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$