443250
  -OEChem-10051719533D

 16 15  0     1  0  0  0  0  0999 V2000
    1.8916    0.0485    0.0458 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -1.5935    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    0.7890   -1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -1.3869   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.7220    1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    1.5043    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -0.5849   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.5047   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.1883    0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1909    0.1851   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.2058   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.5943   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    0.0469    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.0214    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    0.3659   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    1.7612   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02334

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
CQQGIWJSICOUON-REOHCLBHSA-N

> <FORMULA>
C3H6O6S

> <MOLECULAR_WEIGHT>
170.141

> <EXACT_MASS>
169.988508614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999422452576794

> <JCHEM_AVERAGE_POLARIZABILITY>
13.14827787306751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.8083467673333333

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7631770716966573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5807364544987192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189937179589438

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
28.777500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$