Mrv1533006071510252D          

 22 23  0  0  0  0            999 V2000
   -0.7993   -0.8037    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2851   -0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0595   -2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3144   -1.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5444   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.8561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    0.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.3957    0.0000 O   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  6  0  0  0
  4  5  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  1  0  0  0
  9 11  1  1  0  0  0
  9 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 16  1  1  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01382

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(F)[C@H](O)C(COP(O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FN2O8P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5?,7-,8-,10-/m1/s1

> <INCHI_KEY>
JAJZLQMRDFLNSW-WDKMEHGUSA-N

> <FORMULA>
C10H14FN2O8P

> <MOLECULAR_WEIGHT>
340.2

> <EXACT_MASS>
340.04718058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.730814817082763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.367139730666666

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249539304308862

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2238293117263557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853617165492591

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
66.3846

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01382

> <NAME>
GS-606965

> <UNII>
OOL8KAC85O

$$$$