26179
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.2652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26179

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASE0ACyAYAAAAiMAKBSAAADAIAkCBBIiBkAAMgIIDKgFRCAAQAggAAoiYcIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MFPZQZZWAMAHOY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
140.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.2

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

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

>  <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  5  8
1  9  8
5  7  8
7  8  8
8  9  8

$$$$
