1455
  -OEChem-05022318473D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.2030   -2.2519   -0.9018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -2.6006    1.0875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    2.0366   -1.6442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    0.7069   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.0367   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1016   -1.1050   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    1.1778    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    0.8695    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    1.3430    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.7045    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1288    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.0728    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.9745    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.0813    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    0.2355   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -0.3101   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -1.1152   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    1.1395   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151   -0.6649   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -1.5664   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5312    0.6881   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -1.4782    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    0.5816   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -1.7567    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    0.3031   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358   -0.8660   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1094   -0.1292    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    0.9227    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    2.4080    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    1.6877    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.1915    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    2.9928   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -0.6765    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.7207   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -0.9481    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    2.1976   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122   -2.6194   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    1.4422    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -2.6633    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.9870   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982   -1.0828   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1657    0.6149   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    0.3311    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0704   -0.6538    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(OCC2=CC=C(COC3=C(Cl)C=CC=C3Cl)C=C2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3

> <INCHI_KEY>
XXMDDBVNWRWNCW-UHFFFAOYSA-N

> <FORMULA>
C21H17Cl3O3

> <MOLECULAR_WEIGHT>
423.71

> <EXACT_MASS>
422.0243275

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.490583493966481e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.747083362926844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-({4-[(2,6-dichlorophenoxy)methyl]phenyl}methoxy)-4-methoxybenzene

> <JCHEM_LOGP>
6.761312282666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
109.08720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pocapavir

> <JCHEM_VEBER_RULE>
1

$$$$