61985
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.7770    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129   -3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -0.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    0.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -2.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912   -2.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    0.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -3.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5418   -4.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -3.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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>
61985

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYeI7KiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl octanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl octanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl octanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl octanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JNIWCVWKECYDSV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
224.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.3

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OCC1=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
3  13  8
3  16  8

$$$$
