NFG
  Mrv0541 02231216212D          

 29 30  0  0  0  0            999 V2000
   -0.8905    0.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8905    0.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5384    0.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5384   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -1.5936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8905   -2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3195   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.5314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8905    3.3564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6050    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.5314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9674    3.3564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6818    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 26  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 28  1  1  0  0  0
  9 10  1  1  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  4  15   1  16  -1  20   1  21  -1
M  END
> <DATABASE_ID>
DB02658

> <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-LZQZFOIKSA-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>
28.99032512589922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02658

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside

$$$$