Mrv1909 04122118012D          

 18 19  0  0  1  0            999 V2000
    2.7619   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6315   -0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4080    0.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    0.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    1.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.0170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    1.0170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4960    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03348

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
FIRDBEQIJQERSE-QPPQHZFASA-N

> <FORMULA>
C9H10F2N2O5

> <MOLECULAR_WEIGHT>
264.185

> <EXACT_MASS>
264.055777756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013281823817046328

> <JCHEM_AVERAGE_POLARIZABILITY>
21.239530260981198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.0842644853333332

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.544200323046436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.88585426391605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983187674470142

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
51.2711

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-6-(piperazin-1-ylmethyl)phenyl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03348

> <NAME>
2',2'-Difluorodeoxyuridine

> <UNII>
Y30D8SIL1I

$$$$