21157
  -OEChem-05142410562D

 32 31  0     1  0  0  0  0  0999 V2000
    5.4641   -0.4050    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQSAAACCjFwASCCABAAgoIAACQCEBAAAAAABAAAIGAAAACABAgAAAAQAAEEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-(butylsulfonimidoyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(butylsulfonimidoyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-(butylsulfonimidoyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-(butylsulfonimidoyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(butylsulfonimidoyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-(butylsulfonimidoyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
KJQFBVYMGADDTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
222.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
222.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCS(=N)(=O)CCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCS(=N)(=O)CCC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1  8  3
11  6  3

$$$$