7733
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.9360   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557   -1.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -1.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -2.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -2.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -3.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -3.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7733

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgkAIyDIAABECIAKjSiAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYfLyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl 3-(2-furyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-furanyl)propanoic acid 2-methylpropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl 3-(furan-2-yl)propanoate

>  <PUBCHEM_IUPAC_NAME>
2-methylpropyl 3-(furan-2-yl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl 3-(furan-2-yl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-furyl)propionic acid isobutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SVDPTFHRRNUNRS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
196.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC(=O)CCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC(=O)CCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
11  12  8
12  13  8
13  14  8
2  11  8
2  14  8

$$$$
