519709
 OpenBabel05082101102D

 18 17  0  0  1  0  0  0  0  0999 V2000
    6.3301   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519709

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
82.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAQIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptopropanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptopropionic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LXXNWCFBZHKFPT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
134.040151

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.2

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)S

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.040151

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
4  1  3

$$$$
