Mrv1909 02092020232D          

 17 17  0  0  0  0            999 V2000
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  1  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
   -0.3572   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 O   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
   -0.3572    1.2374    0.0000 H   0  0  0  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
    1.7861    0.8250    0.0000 C   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
    1.0717    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
 16  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 11  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 16 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03548

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1

> <INCHI_KEY>
NNLZBVFSCVTSLA-HXUQBWEZSA-N

> <FORMULA>
C8H14O8

> <MOLECULAR_WEIGHT>
238.192

> <EXACT_MASS>
238.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000014330218978

> <JCHEM_AVERAGE_POLARIZABILITY>
21.105079946321723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-2.6455673833333333

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.111294812920784

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.890134275479364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745201549719393

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
46.717600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03548

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid

> <SYNONYMS>
3-deoxy-α-D-manno-oct-2-ulopyranosonic acid; α-2-keto-3-deoxyoctulosonic acid pyranose; α-Kdo; α-KDop

$$$$