449157
  -OEChem-12111913243D

 30 32  0     1  0  0  0  0  0999 V2000
    4.0637   -1.8863    0.1905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.6661    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.4820   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    3.8237    1.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -1.3999   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.7081    1.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    2.9428   -0.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    0.0963    0.8436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.8725   -0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4697    0.6953   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.4652   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -0.4052    0.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6563    1.7707   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -1.6397    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    2.9342    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.5680    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -0.6353    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -2.8836    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -1.8095    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.9670    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.4100   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.6341   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.1747    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    1.4358    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    3.7097   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    0.3197   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -3.7916    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -3.9330    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557    0.0264    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    0.7318    1.5672 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
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  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
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAAPEIZFCHNLKK-QPUJVOFHSA-N/SDF?record_type=3d

> <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

$$$$