Mrv0541 02241220442D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.2484    1.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
CHEM026937

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].[O-]S(=O)(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3S.K/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1

> <INCHI_KEY>
PALPTWOXTUVPKA-UHFFFAOYSA-M

> <FORMULA>
C6H12KNO3S

> <MOLECULAR_WEIGHT>
217.328

> <EXACT_MASS>
217.017495806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.373665397253333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium N-cyclohexylsulfamate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.6065186270000003

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.059252816601834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8301795805563286

> <JCHEM_PKA_STRONGEST_BASIC>
-9.722920548535157

> <JCHEM_POLAR_SURFACE_AREA>
69.22999999999999

> <JCHEM_REFRACTIVITY>
40.0954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium cyclohexylsulfamate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Potassium cyclamate

> <CAS>
7758-04-5

$$$$