Mrv1909 11061920392D          

 20 22  0  0  0  0            999 V2000
    0.5488    2.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.5394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    0.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.2720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3143    0.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0728   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.2619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  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=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-UFBFGSQYSA-N

> <FORMULA>
C12H10FN3O4

> <MOLECULAR_WEIGHT>
279.2239

> <EXACT_MASS>
279.065534028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.501076078895938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,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_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>
110.52000000000001

> <JCHEM_REFRACTIVITY>
62.596800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02021

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fidarestat

> <SYNONYMS>
(S,S)-fidarestat; Aldos; Fidarestat

$$$$