16118
  -OEChem-05302104172D

 23 22  0     1  0  0  0  0  0999 V2000
    3.4030   -0.4050    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9030    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -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  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQSAAACCjFwASCCABAAgoIAACQCEBAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
SXTAYKAGBXMACB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
180.05686342

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
180.23

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.05686342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  10  3
9  5  3

$$$$
