65290
 OpenBabel05082101102D

 15 15  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65290

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
54.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGAQAAAAAAACEQACCAAAAAAgAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-1,2,4-trithiane

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1,2,4-trithiane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-1,2,4-trithiane

>  <PUBCHEM_IUPAC_NAME>
3-methyl-1,2,4-trithiane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1,2,4-trithiane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-1,2,4-trithiane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UXPUEXDAOSQIQS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
151.978814

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1SCCSS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1SCCSS1

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.978814

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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  7  3

$$$$
