5319765
 OpenBabel05082101102D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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>
5319765

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
30.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(methyltrisulfanyl)propane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(methyltrisulfanyl)propane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(methyltrisulfanyl)propane

>  <PUBCHEM_IUPAC_NAME>
1-(methyltrisulfanyl)propane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(methyltrisulfanyl)propane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(methyltrisulfanyl)propane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZOYASYRPGHCQHW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
153.994464

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSSSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSSSC

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.994464

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
