Mrv1902 03151916112D          

 17 18  0  0  1  0            999 V2000
    0.2811   -0.8852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    0.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    4.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    3.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5110    0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -0.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5910   -0.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0760   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  8  6  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06198

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
UXCAQJAQSWSNPQ-XLPZGREQSA-N

> <FORMULA>
C10H13FN2O4

> <MOLECULAR_WEIGHT>
244.222

> <EXACT_MASS>
244.08593507

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.485748416853795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.22796181533333285

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.578898179770059

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110296959566844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983499511218235

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
53.719899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alovudine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06198

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alovudine

> <SYNONYMS>
Alovudine

$$$$