557223
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.7770    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -1.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -2.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676   -3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   -3.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966   -2.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
557223

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
180

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYeI7CiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl heptanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl heptanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl heptanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl heptanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VZRGLBPRLIGTPE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
210.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.27

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.125594

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
12  13  8
13  14  8
14  15  8
3  12  8
3  15  8

$$$$
