Mrv0541 08311313582D          

 22 23  0  0  0  0            999 V2000
    0.1562    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.3133    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8707    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7369   -1.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.1570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.5870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -2.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -1.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -1.4602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00694

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)OC(N2C=CC(=O)NC2=O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F2N2O8P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)(H2,17,18,19)/t4-,6-,7?/m1/s1

> <INCHI_KEY>
APSMIPKDENVCML-WETFRILZSA-N

> <FORMULA>
C9H11F2N2O8P

> <MOLECULAR_WEIGHT>
344.1628

> <EXACT_MASS>
344.02210826

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9210965956203998

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12586324906012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-1.2078305166666665

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.241636816834493

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.215914384421907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313178331417473

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
62.144000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00694

> <NAME>
2′,2′-difluorodeoxyuridine monophosphate

$$$$