7533
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7320    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
    3.2320    2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    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
    3.7320   -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
    3.7320   -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
    1.7880   -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
    1.7880   -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_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_MARKUP>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexylsulfamic acid

>  <PUBCHEM_IUPAC_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_IUPAC_INCHIKEY>
HCAJEUSONLESMK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
179.061614

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
74.8

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
