447536
  -OEChem-10051719433D

 22 22  0     1  0  0  0  0  0999 V2000
    1.5812    1.1928    0.2374 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    2.3974   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    1.1491   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    1.2400    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -2.5155   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -1.5869    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -0.1547   -0.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6721   -0.0968   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.6963   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -0.8359    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -1.4658   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.7504   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -0.7818    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0114    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.0038   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    1.2672   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -1.4519    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.3654   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -1.3547    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    0.0534    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.5044   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -3.3494   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01866

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$