7533
  -OEChem-11060914272D

 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>
53837755

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
D003494

> <PUBCHEM_SUBSTANCE_COMMENT>
The Comparative Toxicogenomics Database (CTD) promotes understanding about the effects of environmental chemicals
on human health by curating chemical-gene/protein interactions and chemical- and gene-disease relationships from
the literature.  Click on these links to find specific, curated data for this chemical at CTD:
<a href="http://ctd.mdibl.org/detail.go?view=gene&type=chem&acc=D003494">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=D003494">Chemical-Gene Interactions</a>
Depositor-supplied synonyms are taken from MeSH (Medical Subject Headings).

> <PUBCHEM_SUBSTANCE_SYNONYM>
Calcium Cyclamate
Cyclamate
Cyclamate Calcium (2:1) Salt
Cyclamate, Calcium
Cyclamate, Calcium (2:1) Salt, Dihydrate
Cyclamate, Potassium
Cyclamate, Sodium
Cyclamate, Sodium Salt
Cyclamates
Cyclamic Acid
D003494
Potassium Cyclamate
Sodium Cyclamate

> <PUBCHEM_XREF_EXT_ID>
D003494

> <PUBCHEM_NCBI_TAXONOMY_ID>
9606
10090

> <PUBCHEM_NCBI_GENE_ID>
7442
29407
80834
80835
83756
83770
83771
83810
110326
170634
193034
395259
428176
428182
445457
469785
478213
489594
489633
511517
523473
529847
539074
562318
654781
705738
714666
721455
750494
778008
100008926
100034158
100037833
100038021
100038820
100049300
100049303
100052182
100127440
100135466
100136905
100195469
100270683

> <PUBCHEM_PUBMED_ID>
15353592
17168764
17567713
17935609
18804451

> <PUBCHEM_EXT_DATASOURCE_URL>
http://ctd.mdibl.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=D003494

> <PUBCHEM_CID_ASSOCIATIONS>
7533  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$