18185507
 OpenBabel05082101102D

 23 22  0  0  1  0  0  0  0  0999 V2000
    4.2690    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    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  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
18185507

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
57.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAwAAAAAAAAAAQAAABAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-sulfanylpropylsulfanyl)propane-1-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1-mercaptopropylthio)-1-propanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-sulfanylpropylsulfanyl)propane-1-thiol

>  <PUBCHEM_IUPAC_NAME>
1-(1-sulfanylpropylsulfanyl)propane-1-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-sulfanylpropylsulfanyl)propane-1-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-mercaptopropylthio)propane-1-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MPDULAQZHPFPOG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
182.025764

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(S)SC(CC)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(S)SC(CC)S

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.025764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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
5  3  3

$$$$
