70153
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.8090    1.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -2.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -1.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475   -3.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   -3.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -2.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70153

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACyAYAAAAiEACBCAAADAIAgCBBIiBgAAIgIICKgERCAAAAggAAoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-octylthiophene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-octylthiophene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-octylthiophene

>  <PUBCHEM_IUPAC_NAME>
2-octylthiophene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-octylthiophene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-octylthiophene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GIFWAJGKWIDXMY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
196.128572

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20S

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC1=CC=CS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC1=CC=CS1

>  <PUBCHEM_CACTVS_TPSA>
28.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.128572

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  13  8
1  9  8
11  12  8
12  13  8
9  11  8

$$$$
