19872333
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    4.2601   -2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    2.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19872333

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
291

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIAIDQCAIACAAgIAAACAFAAEgAABAAAAQCAAAFwAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dimethyl-4-oxo-3-furyl) butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid (2,5-dimethyl-4-oxo-3-furanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dimethyl-4-oxofuran-3-yl) butanoate

>  <PUBCHEM_IUPAC_NAME>
(2,5-dimethyl-4-oxofuran-3-yl) butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,5-dimethyl-4-oxidanylidene-furan-3-yl) butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid (4-keto-2,5-dimethyl-3-furyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JOLGAERKCZYHLF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
198.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1=C(OC(C1=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC1=C(OC(C1=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5  9  3

$$$$
