6575
  -OEChem-10061700193D

  6  5  0     0  0  0  0  0  0999 V2000
   -2.0627    0.7061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -1.6917    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.1743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    0.0342   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    0.7771    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.8600    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3/c3-1-2(4)5/h1H

> <INCHI_KEY>
XSTXAVWGXDQKEL-UHFFFAOYSA-N

> <FORMULA>
C2HCl3

> <MOLECULAR_WEIGHT>
131.388

> <EXACT_MASS>
129.914383153

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.593047784605647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethene

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.17833483

> <ALOGPS_LOGS>
-1.83

> <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>
35.177

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$