Mrv0541 05041403562D          

 21 23  0  0  1  0            999 V2000
    2.2728    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8575    2.7829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -2.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    2.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -0.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  6  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 16  1  6  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
  8 21  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019153

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C[C@]2(N=C(O)N=C2O)C2=C(O1)C=CC(F)=C2)C(O)=N

> <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>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.903093295941346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-6-fluoro-2',5'-dihydroxy-2,3-dihydrospiro[1-benzopyran-4,4'-imidazole]-2-carboximidic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.256637874446403

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4580924480016564

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2697042230913977

> <JCHEM_PKA_STRONGEST_BASIC>
11.4794062464964

> <JCHEM_POLAR_SURFACE_AREA>
118.49000000000001

> <JCHEM_REFRACTIVITY>
74.5768

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldos

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fidarestat

> <CAS>
136087-85-9

$$$$