557222
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7770    0.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -2.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -1.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475   -3.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   -3.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -2.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
557222

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYeIbAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl hexanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl hexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IBIDUABZZSJJNF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
196.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)OCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
11  12  8
12  13  8
13  14  8
2  11  8
2  14  8

$$$$
