91290
  -OEChem-05181816253D

 22 22  0     1  0  0  0  0  0999 V2000
    0.1774    2.5022    0.4500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -2.7240    0.2847 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4454    0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.6274   -1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    0.7245    0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.6863   -0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6954   -0.0740    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -2.1221   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    1.2766    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.0451    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    0.2908   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.6561   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.6656   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6850   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.5258   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -2.2767   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -2.8242   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -2.3956    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    2.7042   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.4101   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532    0.9805   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    1.2531   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$