80454
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -2.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  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
  8  9  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>
80454

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYaIJAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid 2-furfuryl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
SZWUNATWHPNXKD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
168.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.19

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=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

$$$$
