778
  -OEChem-02040816002D

 17 16  0     1  0  0  0  0  0999 V2000
    2.5369   -1.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgQIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-mercaptobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-sulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-4-sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-mercapto-butyric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h6H

> <PUBCHEM_CACTVS_XLOGP>
-2.2

> <PUBCHEM_EXACT_MASS>
135.035399

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
135.18476

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.035399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_BONDANNOTATIONS>
5  9  3

$$$$