256
  Mrv0541 02231215472D          

 15 15  0  0  0  0            999 V2000
    1.2781    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.3535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5798    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.1785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    0.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01866

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C(O)=O)(C1=CC=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1

> <INCHI_KEY>
USNMCXDGQQVYSW-SSDOTTSWSA-N

> <FORMULA>
C8H8O5S

> <MOLECULAR_WEIGHT>
216.211

> <EXACT_MASS>
216.009244056

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997373582496185

> <JCHEM_AVERAGE_POLARIZABILITY>
18.727873498006907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-phenyl-2-sulfoacetic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.9106067973333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.419486467632953

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2709195546662522

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
47.345400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01866

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU79256

$$$$