M2F
  Mrv0541 02241213542D          

 29 30  0  0  0  0            999 V2000
    1.3416    1.9953    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0561    1.5828    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7706    1.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.8922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.7172    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.3453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0873   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.7578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8018    1.5828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2307    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.4797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2307   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8018   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    1.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.1878    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  1  0  0  0
 15 22  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 26  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 28  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 29  1  6  0  0  0
 22 23  1  6  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
DB08158

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@@]([H])(F)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1

> <INCHI_KEY>
UFSBFVZQJZMIOU-IYKVGLELSA-N

> <FORMULA>
C12H13FN2O9

> <MOLECULAR_WEIGHT>
348.238

> <EXACT_MASS>
348.060508229

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1519528778414558e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.142808672495534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.17267255366666637

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9309514338059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.526706359767017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811044901697183

> <JCHEM_POLAR_SURFACE_AREA>
165.43

> <JCHEM_REFRACTIVITY>
71.13220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE

$$$$