61166
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -2.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61166

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYaIJAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl propanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LGBXNZSSTFWRFS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
154.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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
2  11  8
2  5  8
5  8  8
8  10  8

$$$$
