79089
  -OEChem-11232504072D

 15 15  0     0  0  0  0  0  0999 V2000
    3.0878   -1.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAADACEWACiAYAAAAiEAgBCAAADAIAgCBAAiBAAAIgIIAAgAQAAAAAAAAAgAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dimethylthiophene

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethylthiophene

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dimethylthiophene

> <PUBCHEM_IUPAC_NAME>
3,4-dimethylthiophene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethylthiophene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dimethylthiophene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPSFYJDZKSRMKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
112.03467143

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8S

> <PUBCHEM_MOLECULAR_WEIGHT>
112.19

> <PUBCHEM_SMILES>
CC1=CSC=C1C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CSC=C1C

> <PUBCHEM_CACTVS_TPSA>
28.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.03467143

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  7  8
2  3  8
2  6  8
3  7  8

$$$$
