23462
 OpenBabel05082101102D

 19 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23462

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgQIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-sulfanyl-propanoic acid;hydrate;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-mercaptopropanoic acid;hydrate;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-sulfanyl-propanoic acid;hydrate;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-mercapto-propionic acid;hydrate;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QIJRTFXNRTXDIP-JIZZDEOASA-N

>  <PUBCHEM_EXACT_MASS>
175.006992

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H10ClNO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.64

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

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

>  <PUBCHEM_CACTVS_TPSA>
65.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.006992

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  6  6

$$$$
