305551
 OpenBabel05082101102D

 21 21  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    1.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
305551

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAABABIAAAQCAAAEAAACAACKJggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-oxotetrahydrofuran-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
5-oxo-2-oxolanecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-oxooxolane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 5-oxooxolane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-oxidanylideneoxolane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ketotetrahydrofuran-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MJQGWRVDIFBMNW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
158.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.057909

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
6  9  3

$$$$
