2507689
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6783   -1.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2507689

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGgAAAAAADASAmAAyBsAABECIAqBSAAICCAAkIAAIiAFGCMgMJjKENR6COSCkwBEIqYeIzuDugAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-methylbenzofuran-2-yl)ethanone

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methyl-1-benzofuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3-methyl-1-benzofuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methyl-1-benzofuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-methylbenzofuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O2/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MTNZPWYMBRSDTL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
174.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC2=CC=CC=C12)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC2=CC=CC=C12)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  6  8
11  12  8
3  4  8
3  5  8
3  7  8
4  6  8
5  9  8
7  11  8
9  12  8

$$$$
