HMDB00682.mol
  Mrv1652305271900162D          

 14 15  0  0  0  0            999 V2000
   -1.3492    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.1372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  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>
FDB022179

> <DATABASE_NAME>
foodb

> <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>
BXFFHSIDQOFMLE-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4S

> <MOLECULAR_WEIGHT>
213.21

> <EXACT_MASS>
213.009578407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.370777626783628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1H-indol-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.813693057567004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8154557521719683

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
49.117200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfooxy-1H-indole

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022179

> <GENERIC_NAME>
Indoxyl sulfate

$$$$