83653
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
83653

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAADASE2ACyAYAAAAiMAqBSAAADAIAkCBBIiBkAAMgIIDKgFRCAAQAggAAoiQcIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-methyl-2-thienyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methyl-2-thiophenyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methylthiophen-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3-methylthiophen-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methylthiophen-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-methyl-2-thienyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YBJDKNXEWQSGEL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
140.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=C1)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=C1)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
45.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.029586

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

$$$$
