9863447
  -OEChem-03271813543D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.3046   -1.7253    2.7203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -1.7312   -2.7177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.1861   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    1.3718   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    1.8972   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    2.1637    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    2.4367   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.9715   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.8849    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    2.8861   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.0680   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.5031   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -1.3041   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.8689   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.7726   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.6691    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.6388    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.4151    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -1.4188   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -0.8963    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.9000   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.0860    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    1.4294    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    3.0025   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    2.4511    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    3.9749    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.5890    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    2.5912   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    3.9761   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    2.4522   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.4814    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.2480   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.8403   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -0.6900    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.6963   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -0.4412    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -0.4470   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    0.8659   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    2.8778   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03176

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$