Mrv1909 11231916212D          

 11 11  0  0  0  0            999 V2000
    0.0000    1.8716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   3  -1
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/h2-5H,1H3,(H,8,9)/p-1

> <INCHI_KEY>
YVZWQPOTHRMEQW-UHFFFAOYSA-M

> <FORMULA>
C7H7O3S

> <MOLECULAR_WEIGHT>
171.19

> <EXACT_MASS>
171.012138839

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.18908192840458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxybenzene-1-sulfinate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.7786990486666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6510238970679731

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841832552885548

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
42.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03033

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-methoxybenzenesulfinate

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

$$$$