57459986
  -OEChem-04242419212D

 24 23  0     1  0  0  0  0  0999 V2000
    3.0000   -2.0000    0.0000 S   0  4  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  7  4  1  6  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
57459986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3,(H,8,9)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RTMSGWPTDBXTFW-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
164.07452486

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
164.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[S](C)CCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[S](C)CC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.07452486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  4  6

$$$$