15435
 OpenBabel05082101102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.6783   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -0.5560    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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15435

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
188

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGgAAAAAADASAmAAyBsAABECIAqBSAAICCAAkIAAIiAFGCMgMJjKENR6COSCkwBEIqYeIzqDuAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(benzofuran-2-yl)ethanone

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(benzofuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YUTFQTAITWWGFH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
160.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC2=CC=CC=C2O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC2=CC=CC=C2O1

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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
10  11  8
3  4  8
3  6  8
3  7  8
4  8  8
5  6  8
7  10  8
8  11  8

$$$$
