22251515
 OpenBabel05082101102D

 21 20  0  0  1  0  0  0  0  0999 V2000
    7.1962   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  3  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
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   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
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    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
    1.4631   -0.5600    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
    6.9501    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22251515

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAQIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptopropanoic acid propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_NAME>
propyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl 2-sulfanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptopropionic acid propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SZNSBSIVODFXBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
148.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.23

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC(=O)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>
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>
6  1  3

$$$$
