61955
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.7770    0.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -2.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -2.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   -1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61955

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYaIJAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl pentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
pentanoic acid 2-furanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl pentanoate

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl pentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl pentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
valeric acid 2-furfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HRYAVTBTUKVHBU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
182.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  11  8
11  12  8
12  13  8
2  10  8
2  13  8

$$$$
