2733208
  -OEChem-05072407532D

 19 17  0     1  0  0  0  0  0999 V2000
    1.7690    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
    4.0010    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
    4.3110    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  6  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACCjFwAaCCABABAQIAACQCAAAAAAAAAAAAIGAAAACAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R)-2-amino-3-sulfanyl-propanoate;hydrochloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>)-2-amino-3-sulfanylpropanoate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
methyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R)-2-azanyl-3-sulfanyl-propanoate;hydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHOHXJZQBJXAKL-DFWYDOINSA-N

> <PUBCHEM_EXACT_MASS>
171.0120774

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
171.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CS)N.Cl

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

> <PUBCHEM_CACTVS_TPSA>
53.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.0120774

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$