57616905
  -OEChem-04252413012D

 20 19  0     1  0  0  0  0  0999 V2000
    3.4030   -0.5950    0.0000 S   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
    5.1350    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  1  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
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.0561    0.0000 H   1  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
    6.5380   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.4419    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.6319    0.0000 H   1  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   -0.4050    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5250    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7150    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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  1  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  ISO  5  10   2  13   2  14   2  17   2  18   2
M  END
> <PUBCHEM_COMPOUND_CID>
57616905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3,4,4-trideuterio-4-(dideuteriomethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylthio)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D2,2D,3D2/t2?,4-

> <PUBCHEM_IUPAC_INCHIKEY>
FFEARJCKVFRZRR-FXXLVJJUSA-N

> <PUBCHEM_XLOGP3>
-1.9

> <PUBCHEM_EXACT_MASS>
154.08243350

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
154.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])SC([2H])([2H])C([2H])[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.08243350

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  4  5
5  10  3

$$$$