579675
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.3947    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  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
579675

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADASAmAAyBIAABECIAqBSAAICCAAkIAAAiAFGCMgMJjKENR6CGSCkwBEIqYeIzgBuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,5-dimethyl-2-furyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,5-dimethyl-2-furanyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,5-dimethylfuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3,5-dimethylfuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,5-dimethylfuran-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,5-dimethyl-2-furyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SQWQZVDNBPEROH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
138.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C(=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C(=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.06808

>  <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  5  8
3  4  8
3  6  8
5  6  8

$$$$
