Mrv0541 02231216502D          

 10 10  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03297

> <DATABASE_NAME>
drugbank

> <SMILES>
O[S@@](=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)

> <INCHI_KEY>
InChIKey=NVSONFIVLCXXDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.392395996326925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.02450019

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-phenylmethanesulfinic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.1752000000000002

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
156.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.08822066007300577

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.238600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylsulfinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzylsulfinic Acid

$$$$