12506
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.8090    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.8116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    2.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -2.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424   -1.6338    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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12506

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAABAAIAAAACAAAEAAACAACAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydrofuran-2-ylmethyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-oxolanylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
oxolan-2-ylmethyl acetate

>  <PUBCHEM_IUPAC_NAME>
oxolan-2-ylmethyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxolan-2-ylmethyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid tetrahydrofurfuryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AAQDYYFAFXGBFZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
144.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1CCCO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1CCCO1

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
4  8  3

$$$$
