538506
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    5.9360   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852   -2.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -2.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475   -3.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   -3.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -2.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -0.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
538506

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgkAIyDIAABECIAKjSiAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYfLyCCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZVMWAVZRUZDYMV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
210.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.27

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.125594

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
12  13  8
13  14  8
14  15  8
2  12  8
2  15  8

$$$$
