Mrv1718010211718232D          

 22 23  0  0  0  0            999 V2000
    1.8636   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.7720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5 11  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  1  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 20  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  2  0  0  0  0
 21  6  1  0  0  0  0
 22 14  1  0  0  0  0
 19 11  1  0  0  0  0
  4 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13918

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

> <INCHI_KEY>
BACHBFVBHLGWSL-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2O4

> <MOLECULAR_WEIGHT>
341.186

> <EXACT_MASS>
340.02691435

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78260442580848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.716592692666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686849842802889

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofop methyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diclofop-methyl

> <SYNONYMS>
Dichlorfop-methyl; Diclofop methyl; Diclosan; Hoegrass; Hoelon; Illoxan; Methyldiclofop

$$$$