81659
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81659

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACCCAAAAggIAACQCAAAAAAAABAAAAEAAAAAAAAgAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethylsulfanylpropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(ethylthio)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethylsulfanylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-ethylsulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethylsulfanylpropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(ethylthio)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O2S/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)

>  <PUBCHEM_IUPAC_INCHIKEY>
MSFAOLUZTRRBJG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
134.040151

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCSCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCSCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
62.6

>  <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>
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

$$$$
