Mrv1909 02102000312D          

 14 15  0  0  0  0            999 V2000
   -1.3268    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -1.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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
  8 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 10 11  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>
BXFFHSIDQOFMLE-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4S

> <MOLECULAR_WEIGHT>
213.21

> <EXACT_MASS>
213.009578407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000000013827538

> <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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.813693057567008

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.815455752171968

> <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>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indoxyl sulfate

> <SYNONYMS>
3-indolyl hydrogen sulfate; 3-indolyl sulfate; 3-Indoxyl sulfate; 3-Indoxylsulfuric acid; Indican; Indol-3-yl hydrogen sulfate; Indol-3-yl sulfate; Indoxyl sulfic acid; Indoxyl sulphate; Indoxyl-3-sulphate; Indoxylsulfuric acid

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