1549098
  -OEChem-01131113492D

 16 15  0     1  0  0  0  0  0999 V2000
    3.4030   -0.0950    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  7  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAoIIAACQCGBAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-sulfinopropanoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADVPTQAUNPRNPO-REOHCLBHSA-N

> <PUBCHEM_XLOGP3_AA>
-4.2

> <PUBCHEM_EXACT_MASS>
153.009578

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
153.15698

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

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

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.009578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
7  6  5

$$$$