8030
  -OEChem-11232502512D

  9  9  0     0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3732    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
22.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACwAYAAAAiEACBCAAADAIAgCBBIiBgAAIgIIAAgAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
thiophene

> <PUBCHEM_IUPAC_CAS_NAME>
thiophene

> <PUBCHEM_IUPAC_NAME_MARKUP>
thiophene

> <PUBCHEM_IUPAC_NAME>
thiophene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
thiophene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiophene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
YTPLMLYBLZKORZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
84.00337130

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4S

> <PUBCHEM_MOLECULAR_WEIGHT>
84.14

> <PUBCHEM_SMILES>
C1=CSC=C1

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CSC=C1

> <PUBCHEM_CACTVS_TPSA>
28.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.00337130

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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  4  8
1  5  8
2  3  8
2  4  8
3  5  8

$$$$
