72886
  -OEChem-01250809522D

 17 16  0     1  0  0  0  0  0999 V2000
    6.0010   -0.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 N   0  0  0  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
    4.2690   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   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
    4.7365    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  9  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
72886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAoIIAACQCHBAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-amino-3-sulfo-propanoic acid

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H

> <PUBCHEM_CACTVS_XLOGP>
-4.4

> <PUBCHEM_EXACT_MASS>
169.004493

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
169.15638

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.004493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_SUBSTANCE_ID>
8144623

> <PUBCHEM_SUBSTANCE_VERSION>
11

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:17285

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-3-sulfopropionic acid
2-amino-3-sulfopropanoic acid
3-Sulfoalanine
498-40-8
CHEBI:17285
L-Cysteic acid
L-cysteate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
498-40-8

> <PUBCHEM_XREF_EXT_ID>
CHEBI:17285

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17285

> <PUBCHEM_CID_ASSOCIATIONS>
72886  1

> <PUBCHEM_BONDANNOTATIONS>
9  7  6

$$$$