Mrv0541 05041404252D          

 13 13  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03284

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1

> <INCHI_KEY>
GQECVRZDTXJRPX-IMJSIDKUSA-N

> <FORMULA>
C6H8O5

> <MOLECULAR_WEIGHT>
160.1247

> <EXACT_MASS>
160.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998437696307563

> <JCHEM_AVERAGE_POLARIZABILITY>
14.044536857502552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.5091119766666665

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.180406211626199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.257996403015976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4146067960012902

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
35.121900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03284

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid

$$$$