520191
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7601   -1.6307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    1.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    1.3785    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520191

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAADASA2AAyAYAAAAiMAqBSAAADAIAkCBBAiBkAAMgIIDKgFRCAAQAggAAoiYcIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,5-dimethyl-3-thienyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,5-dimethyl-3-thiophenyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dimethylthiophen-3-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2,5-dimethylthiophen-3-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,5-dimethylthiophen-3-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,5-dimethyl-3-thienyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PUSJAEJRDNPYKM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
154.045236

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(S1)C)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(S1)C)C(=O)C

>  <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  4  8
1  5  8
3  4  8
3  6  8
5  6  8

$$$$
