Mrv0541 02241214232D          

 12 11  0  0  0  0            999 V2000
   -0.4535    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.3414    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
FDB008419

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].OS(=O)(=O)NC1CCCCC1

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

> <INCHI_KEY>
UDIPTWFVPPPURJ-UHFFFAOYSA-N

> <FORMULA>
C6H13NNaO3S

> <MOLECULAR_WEIGHT>
202.227

> <EXACT_MASS>
202.051383652

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.697607669476554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium N-cyclohexylsulfamic acid

> <JCHEM_LOGP>
0.6065186270000003

> <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>
66.4

> <JCHEM_REFRACTIVITY>
41.2171

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium cyclamate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008419

> <GENERIC_NAME>
Sodium cyclamate

$$$$