68968644
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.8870   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108   -3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -2.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -2.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -3.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   -3.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966   -2.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -2.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   -3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256   -3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68968644

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgkAIyDIAABECIAKjSiAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYeI7qzoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isopentyl 4-(2-furyl)butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-furanyl)butanoic acid 3-methylbutyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylbutyl 4-(furan-2-yl)butanoate

>  <PUBCHEM_IUPAC_NAME>
3-methylbutyl 4-(furan-2-yl)butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbutyl 4-(furan-2-yl)butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-furyl)butyric acid isoamyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RDRMEIURGDBOHW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
224.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOC(=O)CCCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOC(=O)CCCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
13  14  8
14  15  8
15  16  8
2  13  8
2  16  8

$$$$
