79248
 OpenBabel05082101102D

 20 20  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
    5.3122    1.1718    0.0000 O   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
    5.7281   -0.7845    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
    5.9360   -1.7627    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
    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
    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79248

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASE0ACyAYAAAAiMAKBSAAADAIAkCBBIiBkAAMgIIDKgFRCAAQAggAAoiYcIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-thienyl)butan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-thiophen-2-yl-1-butanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-thiophen-2-ylbutan-1-one

>  <PUBCHEM_IUPAC_NAME>
1-thiophen-2-ylbutan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-thiophen-2-ylbutan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-thienyl)butan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YXHIINNJOGKPLF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
154.045236

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)C1=CC=CS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)C1=CC=CS1

>  <PUBCHEM_CACTVS_TPSA>
45.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.045236

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  10  8
1  7  8
7  8  8
8  9  8
9  10  8

$$$$
