231325
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -2.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
231325

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAICCAAkIAAIiAFGCMgMJjKENR6CGSCkwBEIqYeIzqCgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furyl)pentan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HTOZHTBIOGGHDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
152.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.08373

>  <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  11  8
1  8  8
10  11  8
8  9  8
9  10  8

$$$$
