7291
  -OEChem-05042413152D

 14 13  0     1  0  0  0  0  0999 V2000
    6.0010    0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
32

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACBSkwAKAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-sulfanylpropane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-mercaptopropane-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-sulfanylpropane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-sulfanylpropane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-sulfanylpropane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercaptopropane-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
108.02450067

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
108.16

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

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

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.02450067

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
4  2  3

$$$$