21534
  -OEChem-04232423312D

 13 11  0     0  0  0  0  0  0999 V2000
    2.5981    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    4.5119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    4.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    5.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
21534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQQAAAAAACEwACACAAAAAQIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;2-sulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonium;2-mercaptoacetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;2-sulfanylacetate

> <PUBCHEM_IUPAC_NAME>
azanium;2-sulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;2-sulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;2-mercaptoacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZZTCCAPMZLDHFM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
109.01974964

> <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
109.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])S.[NH4+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])S.[NH4+]

> <PUBCHEM_CACTVS_TPSA>
42.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.01974964

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$