444552
  -OEChem-10051720263D

 24 24  0     1  0  0  0  0  0999 V2000
    2.8148   -0.7151   -0.0663 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.3221   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.1255   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    1.8305    1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    2.6000   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -1.8367   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    0.3565   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -1.3981    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.0497   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -1.5859    1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    0.9898   -0.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3164    0.6333    1.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3695    1.3487   -1.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9865   -0.1063    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -0.2337    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.0300    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.8420   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    0.0543    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.4580   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.5561    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    2.2635    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    3.0104   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -2.4625   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -1.5758   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJIMUKBSNUBECH-YKKSOZKNSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1

> <INCHI_KEY>
VJIMUKBSNUBECH-YKKSOZKNSA-N

> <FORMULA>
C6H8O9S

> <MOLECULAR_WEIGHT>
256.187

> <EXACT_MASS>
255.988902544

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0000209751498885

> <JCHEM_AVERAGE_POLARIZABILITY>
20.218693446189224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-3.9530353073173425

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.735697214346342

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.121049831535597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.488820567662367

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
46.143600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$