Mrv1718003271813542D          

 23 24  0  0  0  0            999 V2000
   -1.7861    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 20  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03176

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(OC2=C(Cl)C=C(CC(O)=O)C=C2Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

> <INCHI_KEY>
OZYQIQVPUZANTM-UHFFFAOYSA-N

> <FORMULA>
C17H16Cl2O4

> <MOLECULAR_WEIGHT>
355.213

> <EXACT_MASS>
354.042564414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26130998226961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.26081447

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.158243143084107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2695079389057176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7466342920823448

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
89.38770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03176

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
KB-141

> <SYNONYMS>
3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid

$$$$