Mrv1909 11242221172D          

 20 19  0  0  1  0            999 V2000
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 10 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB17192

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1

> <INCHI_KEY>
BYPTXUKSDKAPKO-OPRDCNLKSA-N

> <FORMULA>
C10H16O7

> <MOLECULAR_WEIGHT>
248.231

> <EXACT_MASS>
248.089602855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3146369446636756e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
23.354368581827025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-6-(acetyloxy)-4,5-dihydroxy-1-oxohexan-3-yl acetate

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.9709512816666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.35808691156093

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.90518799939591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.531566236525625

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
54.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altiratinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17192

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
WP-1122

> <SYNONYMS>
3,6-di-O-acetyl-2-deoxy-D-glucopyranose; an acetic acid diester of 2-deoxy-D-glucose

$$$$