FQP
  Mrv0541 02241213382D          

 21 21  0  0  0  0            999 V2000
   -1.3261   -1.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.3773    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8174   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -0.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    0.3773    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -1.6852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.9872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07782

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=NC=C1CO[P@@](O)(=O)OP(O)(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
UKNJCTHTCAKKNG-UHFFFAOYSA-N

> <FORMULA>
C6H8F3N3O7P2

> <MOLECULAR_WEIGHT>
353.0864

> <EXACT_MASS>
352.978957264

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4301485212118825

> <JCHEM_AVERAGE_POLARIZABILITY>
23.865045803818717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.6365419226253931

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2593723170605906

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6615337374170773

> <JCHEM_PKA_STRONGEST_BASIC>
2.3936991113471557

> <JCHEM_POLAR_SURFACE_AREA>
165.09

> <JCHEM_REFRACTIVITY>
61.9325

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE

$$$$