56629559
  -OEChem-04262418072D

 20 19  0     1  0  0  0  0  0999 V2000
    3.0000    1.4260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.3060    0.0000 C   2  0  1  0  0  0  0  0  0  0  0  0
    3.5000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    0.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    0.0040    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  1   6  14
M  END
> <PUBCHEM_COMPOUND_CID>
56629559

> <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-4-methylsulfanyl-(214C)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(methylthio)(214C)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-4-methylsulfanyl(2<SUP>14</SUP>C)butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-methylsulfanyl(214C)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-methylsulfanyl-(214C)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(methylthio)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/i4+2

> <PUBCHEM_IUPAC_INCHIKEY>
FFEARJCKVFRZRR-FXLFCPKBSA-N

> <PUBCHEM_XLOGP3>
-1.9

> <PUBCHEM_EXACT_MASS>
151.05429176

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
151.21

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC[14C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.05429176

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  4  5

$$$$