DFT
  Mrv0541 02241213342D          

 24 25  0  0  0  0            999 V2000
   -1.0631    2.8791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    3.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    0.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3189    0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8006    0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.4529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3693   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -3.1227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.2804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  8 12  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  1  0  0  0
 11 12  1  0  0  0  0
 12 21  1  1  0  0  0
 12 24  1  6  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07652

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)C1=CC(C)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1

> <INCHI_KEY>
NMMWBGNJJMNAIJ-QJPTWQEYSA-N

> <FORMULA>
C12H15F2O6P

> <MOLECULAR_WEIGHT>
324.2145

> <EXACT_MASS>
324.057431134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9162168279733884

> <JCHEM_AVERAGE_POLARIZABILITY>
27.365040865476516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.2118137646666667

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.262179300940764

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.236362934041916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2245002070722717

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
68.4636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE

$$$$