14181802
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.2199    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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14181802

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACgwAICCAAABAQIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-methyl-2-sulfanyl-propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercapto-2-methylpropanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-methyl-2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-methyl-2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-methyl-2-sulfanyl-propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercapto-2-methyl-propionic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2S/c1-4-8-5(7)6(2,3)9/h9H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BJYGHGCEEJDHDR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
148.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.055801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
