14505
 OpenBabel05082101102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14505

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
98.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAICCAAkIAAIiAFGCMgMJjKENR6CGSCkwBEIqYeITgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-furyl)ethanone

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IEMMBWWQXVXBEU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
110.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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  3  8
1  8  8
3  4  8
4  6  8
6  8  8

$$$$
