Mrv1909 12222119142D          

 20 21  0  0  1  0            999 V2000
   -0.8093   -0.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0155   -0.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2722   -0.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3968    0.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.0181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4800    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.8313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2133   -1.2395    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -1.4700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    0.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  5  1  1  0  0  0  0
  1 11  1  6  0  0  0
  1  2  1  0  0  0  0
  2 12  1  1  0  0  0
  5  6  1  1  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  5  8  1  0  0  0  0
  3  4  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 14 19  2  0  0  0  0
  4  5  1  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB16407

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
KTOLOIKYVCHRJW-XZMZPDFPSA-N

> <FORMULA>
C9H11FN6O4

> <MOLECULAR_WEIGHT>
286.223

> <EXACT_MASS>
286.082581021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003252018471738

> <JCHEM_AVERAGE_POLARIZABILITY>
24.307235416848773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.275765121

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.828020466950644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.035423485769169

> <JCHEM_PKA_STRONGEST_BASIC>
3.776594718228375

> <JCHEM_POLAR_SURFACE_AREA>
137.81

> <JCHEM_REFRACTIVITY>
60.61249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16407

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azvudine

> <SYNONYMS>
Azvudine

$$$$