2734646
 OpenBabel05082101102D

 21 22  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
    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
    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
    6.2619   -0.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2424    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2734646

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGgAAAAAADASAmAAyBsAABECIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeIyOCOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethylbenzofuran

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethylbenzofuran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethyl-1-benzofuran

>  <PUBCHEM_IUPAC_NAME>
2,3-dimethyl-1-benzofuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethyl-1-benzofuran

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethylbenzofuran

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YGBXXWTZWLALGR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
146.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
13.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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
2  3  8
2  4  8
2  6  8
3  5  8
4  8  8
6  10  8
8  11  8

$$$$
