Mrv0541 09111411582D          

 15 15  0  0  0  0            999 V2000
    1.4996    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -1.9407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0299   -1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.3276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  15   1
M  END
> <DATABASE_ID>
T3D4157

> <DATABASE_NAME>
t3db

> <SMILES>
[K+].[O-]S(=O)(=O)OC1=CNC2=CC=CC=C12

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

> <INCHI_KEY>
MDAWATNFDJIBBD-UHFFFAOYSA-M

> <FORMULA>
C8H6KNO4S

> <MOLECULAR_WEIGHT>
251.301

> <EXACT_MASS>
250.965460236

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.638557103483738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 1H-indol-3-yl sulfate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.07

> <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>
82.22

> <JCHEM_REFRACTIVITY>
47.99550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium indol-3-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4157

> <NAME>
Indican

> <CAS>
1336-79-4

> <SYNONYMS>
(2R,3S,4S,5R,6S)-2- (Hydroxymethyl)-6-(1H-indol -3-yloxy)tetrahydropyran-3,4,5-triol

> <TYPES>
Organic Compound; Ester; Dye; Uremic Toxin; Natural Compound

$$$$