115015
  -OEChem-05302104202D

 18 17  0     1  0  0  0  0  0999 V2000
    4.2690    0.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  1  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
    6.8671   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2150    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
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  9  8  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAoAIAACQCDAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-sulfosulfanyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(sulfothio)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-sulfosulfanylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-sulfosulfanylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-sulfosulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(sulfothio)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOKPBJYHPHHWAN-REOHCLBHSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
200.97656467

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
201.2

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

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

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.97656467

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9  8  6

$$$$
