5852
  -OEChem-09272320462D

 20 19  0     1  0  0  0  0  0999 V2000
    2.5369   -0.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  2  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
    3.9030   -1.2710    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
    4.8059    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
    3.3660   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    6.5380   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  1  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADCjBwAQCCABAAgQIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-mercapto-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-methyl-3-sulfanylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-methyl-3-sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-mercapto-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVNCNSJFMMFHPL-VKHMYHEASA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
149.05104977

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
149.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(C(=O)O)N)S

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

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.05104977

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  4  5

$$$$