BYM
  Mrv0541 02241213282D          

 19 21  0  0  0  0            999 V2000
    1.9220   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.1693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.5607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.3706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07503

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1(F)OC2=C(O1)C=C(\C=C1/SC(=O)NC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-

> <INCHI_KEY>
SRLVNYDXMUGOFI-YWEYNIOJSA-N

> <FORMULA>
C11H5F2NO4S

> <MOLECULAR_WEIGHT>
285.224

> <EXACT_MASS>
284.990734753

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7982730771521577

> <JCHEM_AVERAGE_POLARIZABILITY>
23.80800039539243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.8659368526666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.402612381575043

> <JCHEM_PKA_STRONGEST_BASIC>
-5.023444552483635

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
60.05780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE

$$$$