Mrv0541 02231215542D          

 20 22  0  0  1  0            999 V2000
    2.8544    3.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    3.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    3.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4803    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1034    1.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    2.0195    0.0000 O   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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02021

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1

> <INCHI_KEY>
InChIKey=WAAPEIZFCHNLKK-PELKAZGASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11033385425165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
279.065534028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10FN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.681370682666667

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
279.2239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.034597649972728

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154507908492352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90656718507847

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
62.59680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidarestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fidarestat

$$$$