90972
 OpenBabel05082101102D

 22 21  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
    4.0611   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2869    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
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90972

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(methyldisulfanyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methyldisulfanyl)propanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(methyldisulfanyl)propanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-(methyldisulfanyl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(methyldisulfanyl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methyldisulfanyl)propionic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DZOQRCWJNNRVPT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
180.027872

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
76.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.027872

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
5  6  3

$$$$
