[NO NAME]
  Mrv0541 03301220562D          
Created with ChemWriter - http://chemwriter.com
 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03033

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)S(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3

> <INCHI_KEY>
InChIKey=XUNSZADDFLWFOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.435462205706862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
172.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-sulfonylbenzene

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.9351999999999999

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
172.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.259843899969512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848303774602309

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.3791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyloxy-4-sulfone-benzene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methyloxy-4-Sulfone-Benzene

$$$$