11980
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.1718    0.0000 O   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
    3.6180    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
    3.3090    1.7627    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
    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
    6.3477   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.1706    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
    3.6734    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11980

>  <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>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyDIAABECIAKjSiAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYaIJggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-furancarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NHXSTXWKZVAVOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
140.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.047344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2  10  8
2  5  8
5  7  8
7  9  8
9  10  8

$$$$
