Mrv1718005181816252D          

 14 14  0  0  1  0            999 V2000
    4.5080   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02112

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(OC1=C(Cl)C=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)

> <INCHI_KEY>
JTSKVVDMNKQPAO-UHFFFAOYSA-N

> <FORMULA>
C9H8Cl2O3

> <MOLECULAR_WEIGHT>
235.06

> <EXACT_MASS>
233.9850495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.768221781276516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dichlorophenoxy)propanoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.070411453666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9531931597200103

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0111929982868935

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.70930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,6-dichlorophenoxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02112

> <NAME>
2-(2,6-dichlorophenoxy) propionic acid

> <UNII>
WC5DE0C9OD

$$$$