95395
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    3.7891    2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4071    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95395

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIwCIAABACIAiDSCAACAAAgAAAIiAEAAIgJIDKAFRCCIAAkwAEKiAeI6KiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydrofuran-2-ylmethyl 2-phenylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid 2-oxolanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
oxolan-2-ylmethyl 2-phenylacetate

>  <PUBCHEM_IUPAC_NAME>
oxolan-2-ylmethyl 2-phenylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxolan-2-ylmethyl 2-phenylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid tetrahydrofurfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-3,5-6,12H,4,7-10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WFCXNQRMOLKRMG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
220.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1)COC(=O)CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(OC1)COC(=O)CC2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
4  8  3

$$$$
