60960
 OpenBabel05082101102D

 16 14  0  0  1  0  0  0  0  0999 V2000
    1.3360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgQIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
IFQSXNOEEPCSLW-DKWTVANSSA-N

>  <PUBCHEM_EXACT_MASS>
156.996427

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8ClNO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
157.62

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

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

>  <PUBCHEM_CACTVS_TPSA>
64.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.996427

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$
