7533
  -OEChem-11060914282D

 24 24  0     0  0  0  0  0  0999 V2000
    3.7321    1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAAQSAAACCjBAAQAAABAAIAAAAAAADAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexylsulfamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexylsulfamic acid

> <PUBCHEM_IUPAC_NAME>
cyclohexylsulfamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexylsulfamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexylsulfamic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)

> <PUBCHEM_NIST_INCHIKEY>
HCAJEUSONLESMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
179.061614

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
179.23732

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.061614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
7849500

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
D02442

> <PUBCHEM_SUBSTANCE_COMMENT>
Sweetener [non-nutritive]
CAS: 100-88-9
LigandBox: D02442
Same as: C02824

> <PUBCHEM_SUBSTANCE_SYNONYM>
100-88-9
Cyclamic acid
Cyclamic acid (USAN)
D02442
Hexamic acid
Hexamic acid (TN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100-88-9

> <PUBCHEM_XREF_EXT_ID>
D02442

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?dr+D02442

> <PUBCHEM_CID_ASSOCIATIONS>
7533  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$