61167
 OpenBabel05082101102D

 24 24  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
    5.9360   -1.1191    0.0000 C   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
    4.5691    1.1462    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
    7.0949   -2.4063    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
    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
    7.5066   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.8142    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
    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
    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  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  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61167

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYaIJAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl butanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IXISGRHWGVGCAK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
168.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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
2  12  8
2  9  8
9  10  8

$$$$
