Mrv1572004221603142D          

 30 31  0  0  1  0            999 V2000
    3.7358    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    4.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    4.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    3.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    1.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  1  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15  4  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 13 17  1  1  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 11 24  1  6  0  0  0
 25  8  1  0  0  0  0
 12 25  1  6  0  0  0
 26  9  1  0  0  0  0
 26 13  1  0  0  0  0
  9 27  1  6  0  0  0
 11 28  1  1  0  0  0
 12 29  1  1  0  0  0
 13 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016574

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(N2N=CC(O)=NC2=O)[C@]([H])(OC(C)=O)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1

> <INCHI_KEY>
QQOBRRFOVWGIMD-OJAKKHQRSA-N

> <FORMULA>
C14H17N3O9

> <MOLECULAR_WEIGHT>
371.302

> <EXACT_MASS>
371.096479139

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.682465948689114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-hydroxy-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.7011285136666671

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763638602061447

> <JCHEM_PKA_STRONGEST_BASIC>
-4.334294024284234

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
78.3944

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azaribine

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Azaribine

> <CAS>
2169-64-4

$$$$