12185
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12185

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAAAACkwAKCCAAABAQIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-sulfanylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptoacetic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-sulfanylacetate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-sulfanylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-sulfanylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptoacetic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PVBRSNZAOAJRKO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
120.024501

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CS

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.024501

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
