70815
  -OEChem-04252405482D

 33 33  0     0  0  0  0  0  0999 V2000
    4.5981    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    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 14  1  0  0  0  0
  2 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAQQCAAACCjFQASAAALAAIIAAAAAAHBAAAAAAAAAAIAIAAAAAAIAgAAEAAAAEACAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(cyclohexylamino)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(cyclohexylamino)-1-propanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(cyclohexylamino)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-(cyclohexylamino)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(cyclohexylamino)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(cyclohexylamino)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
PJWWRFATQTVXHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
221.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C9H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
221.32

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

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

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$