IOS
  Mrv0541 02241213472D          

 14 15  0  0  0  0            999 V2000
   -1.1445    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.2404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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
  5 10  1  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
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07992

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)OC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)

> <INCHI_KEY>
InChIKey=BXFFHSIDQOFMLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.383800030974804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.009578407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H-indol-3-yloxidanesulfonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
213.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.813693057567008

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8154557521719683

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
49.1172

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indol-3-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-SULFOOXY-1H-INDOLE

$$$$