62090
 OpenBabel05082101102D

 29 28  0  0  1  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62090

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACBSkwAKCAAAAAgwAAAAAAAAAAAAAABAAAAAAAAAAEAAgAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-methyl-2-sulfanyl-propyl)sulfanylbutan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(3-mercaptobutan-2-ylthio)-2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol

>  <PUBCHEM_IUPAC_NAME>
3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-mercapto-1-methyl-propyl)thio]butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PHLKBLKTWMSFGF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
194.079908

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18OS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C)SC(C)C(C)S)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C)SC(C)C(C)S)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.079908

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  2  3
7  3  3
4  8  3
5  9  3

$$$$
