61658
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.7770    0.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -1.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0909   -0.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   -0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61658

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYaIJAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl 3-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl 3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl 3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl 3-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FKGUIBCHHSHJNQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
182.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  11  8
11  12  8
12  13  8
2  10  8
2  13  8

$$$$
