228583
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228583

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjaMNRqCGSCk4BEIqYeIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-furyl)propan-2-one

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(furan-2-yl)propan-2-one

>  <PUBCHEM_IUPAC_NAME>
1-(furan-2-yl)propan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(furan-2-yl)propan-2-one

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IQOJTGSBENZIOL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
124.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  9  8
4  6  8
6  7  8
7  9  8

$$$$
