5483
  -OEChem-04182407582D

 19 18  0     1  0  0  0  0  0999 V2000
    7.7331   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
148

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACADFwASCCALAAgQIAAGQGAAAAAAAAAAAAIGIAAACAAAAACAEAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-sulfanylpropanoylamino)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-mercapto-1-oxopropyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-sulfanylpropanoylamino)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-sulfanylpropanoylamino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-sulfanylpropanoylamino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-mercaptopropanoylamino)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
YTGJWQPHMWSCST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
163.03031432

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
163.20

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NCC(=O)O)S

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.03031432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3

$$$$