521504
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975    0.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1614    0.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858    0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521504

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACAUAAyAYAAAAiEACBCAAADAIAgCBBIiBgAAIgIICKgERCAAAAggAAoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-5-ethyl-thiophene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-5-ethylthiophene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-5-ethylthiophene

>  <PUBCHEM_IUPAC_NAME>
2-butyl-5-ethylthiophene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-5-ethyl-thiophene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-5-ethyl-thiophene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16S/c1-3-5-6-10-8-7-9(4-2)11-10/h7-8H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ORAPMLHUSQJCQH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
168.097272

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16S

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=C(S1)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=C(S1)CC

>  <PUBCHEM_CACTVS_TPSA>
28.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.097272

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  6  8
4  7  8
6  9  8
7  9  8

$$$$
