73818
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.2239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -2.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424   -1.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73818

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
71

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACyAYAAAAiEACBCAAADAIAgCBBIiBgAAIgIICKgERCAAAAggAAoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butylthiophene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butylthiophene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-butylthiophene

>  <PUBCHEM_IUPAC_NAME>
2-butylthiophene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butylthiophene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butylthiophene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MNDZHERKKXUTOE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
140.065972

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12S

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=CS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=CS1

>  <PUBCHEM_CACTVS_TPSA>
28.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.065972

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  5  8
1  9  8
5  7  8
7  8  8
8  9  8

$$$$
