83652
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.0852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83652

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASE0ACyAYAAAAiMAKBSAAADAIAkCBBIiBkAAMgIIDKgFRCAAQAggAAoiYcIiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-thienyl)propane-1,2-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-thiophen-2-ylpropane-1,2-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-thiophen-2-ylpropane-1,2-dione

>  <PUBCHEM_IUPAC_NAME>
1-thiophen-2-ylpropane-1,2-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-thiophen-2-ylpropane-1,2-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-thienyl)propane-1,2-dione

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FDYDDUUWFJQMQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
154.008851

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
62.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.008851

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

$$$$
