581
  -OEChem-06191317382D

 19 18  0     1  0  0  0  0  0999 V2000
    3.4030   -1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
581

> <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>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAgQIAAGQGAAAAAAAAAAAAIGIAAACAAAAACAAQAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-3-sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-3-mercaptopropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-3-sulfanylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-3-sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-3-mercapto-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
PWKSKIMOESPYIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
163.030314

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
163.19486

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CS)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CS)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.030314

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  11  3

$$$$