6514
 OpenBabel05082101102D

 12 11  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
    4.2690    0.7500    0.0000 C   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
    3.4030    0.2500    0.0000 C   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
    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
    6.5380    0.4400    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  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6514

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgQIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-mercaptopropanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercaptopropionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

>  <PUBCHEM_IUPAC_INCHIKEY>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
106.008851

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
106.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
38.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.008851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
