D1L
  Mrv0541 02231217102D          

 22 23  0  0  0  0            999 V2000
   -0.5074    3.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5074    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -3.2609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.7859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    2.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03781

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1

> <INCHI_KEY>
OOLBCHYXZDXLDS-SECBINFHSA-N

> <FORMULA>
C15H12Cl2O4

> <MOLECULAR_WEIGHT>
327.159

> <EXACT_MASS>
326.011264286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999173994919491

> <JCHEM_AVERAGE_POLARIZABILITY>
30.566604407436618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.570698636666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.917018949207943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869332094528957

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
78.95010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03781

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid

$$$$