PSY
  Mrv0541 02241214052D          

 12 12  0  0  0  0            999 V2000
    2.1208    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  1  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08433

> <DATABASE_NAME>
drugbank

> <SMILES>
C=CS(=O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2

> <INCHI_KEY>
CILDJVVXNMDAGY-UHFFFAOYSA-N

> <FORMULA>
C8H8O3S

> <MOLECULAR_WEIGHT>
184.212

> <EXACT_MASS>
184.019414812

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.253708959253473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl ethene-1-sulfonate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.8078934746666664

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.686255087281001

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
44.94840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
phenyl ethenesulfonate

$$$$