Mrv1718010051817002D          

 33 36  0  0  0  0            999 V2000
    6.9421    7.1115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    5.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    3.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    5.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585    5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    7.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    6.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    2.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    8.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    8.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    4.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122    4.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    6.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    6.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    4.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  1  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 22 32  1  6  0  0  0
 27 33  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01532

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(O)C(O)=C(O)C(O)=C1OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H15FN2O8/c23-14-7-2-1-6-12(14)21-24-20(25-33-21)10-4-3-5-11(8-10)22(31)32-19-13(9-26)15(27)16(28)17(29)18(19)30/h1-8,26-30H,9H2

> <INCHI_KEY>
YFJYBIVXNXINHV-UHFFFAOYSA-N

> <FORMULA>
C22H15FN2O8

> <MOLECULAR_WEIGHT>
454.366

> <EXACT_MASS>
454.081243614

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.65804846500261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.825700854

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.922479315445326

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.465669465157843

> <JCHEM_PKA_STRONGEST_BASIC>
-1.587784108456885

> <JCHEM_POLAR_SURFACE_AREA>
166.37

> <JCHEM_REFRACTIVITY>
133.9456

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01532

> <NAME>
ataluren-O-1β-acyl glucuronide

$$$$