Mrv0541 02231218162D          

 18 19  0  0  1  0            999 V2000
    1.6500   -1.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3027   -1.8453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7152   -0.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0478   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
 10  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 16  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06433

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)\C1=C/F

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1

> <INCHI_KEY>
GFFXZLZWLOBBLO-ASKVSEFXSA-N

> <FORMULA>
C10H12FN3O4

> <MOLECULAR_WEIGHT>
257.2184

> <EXACT_MASS>
257.081184092

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009503781780250195

> <JCHEM_AVERAGE_POLARIZABILITY>
23.050807473028485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3E,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.927385605

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.700558475354157

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27733150565886

> <JCHEM_PKA_STRONGEST_BASIC>
3.978559913420981

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
57.72260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06433

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tezacitabine

> <SYNONYMS>
2'-Deoxy-2'-(fluoromethylene)cytidine; Tezacitabine

> <SALTS>
Tezacitabine monohydrate

$$$$