71587144
 OpenBabel05082101102D

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.7770    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5718   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676   -2.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912   -1.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7932   -3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266   -3.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9836   -3.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502   -2.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    0.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9654   -4.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7007   -4.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783   -4.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    3.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587144

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYeI7KiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl decanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl decanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl decanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl decanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O3/c1-2-3-4-5-6-7-8-11-15(16)18-13-14-10-9-12-17-14/h9-10,12H,2-8,11,13H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ATRAUOWSKCEACM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
252.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.35

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
15  16  8
16  17  8
17  18  8
3  15  8
3  18  8

$$$$
