Mrv1909 12111918242D          

 24 26  0  0  0  0            999 V2000
   -2.5279   -0.4167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    2.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0989    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.8406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2829   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -2.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    2.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  9  6  1  1  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02101

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)[C@@H]1C[C@@]2(N([H])C(=O)N([H])C2=O)C2=C(O1)C=CC(F)=C2

> <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+/m0/s1

> <INCHI_KEY>
WAAPEIZFCHNLKK-QPUJVOFHSA-N

> <FORMULA>
C12H10FN3O4

> <MOLECULAR_WEIGHT>
279.2239

> <EXACT_MASS>
279.065534028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.4954459471912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.6053774846628

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.673463279784094

> <JCHEM_PKA_STRONGEST_BASIC>
-4.906567185078478

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
62.5968

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,R)-fidarestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02101

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01436; EXPT01435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S,R)-fidarestat

> <SYNONYMS>
(2S,4R)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione; Fidarestat(stereoisomer)

$$$$