4211
  -OEChem-10051719203D

 28 29  0     1  0  0  0  0  0999 V2000
    0.5311   -3.4877    0.0176 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.8230    0.4328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -0.1497   -2.4626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    1.3987    0.0393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.8791   -0.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0213   -0.3139   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    0.1927    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -2.1942    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.4058   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -0.5042    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    0.5501   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    0.7451    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.9348   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.0250    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.5251   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.7200    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    0.7444   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.1101    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.2120   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.0571    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.5632   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.0383    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.4480    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    1.4936   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.1268    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.8402   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    2.1733    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    2.8687    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00648

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

> <INCHI_KEY>
JWBOIMRXGHLCPP-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl4

> <MOLECULAR_WEIGHT>
320.041

> <EXACT_MASS>
317.953661148

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.934789412180983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.110364791333334

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.96540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$