83553
 OpenBabel05082101102D

 26 26  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
    5.3122    1.1718    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
    4.5691    0.5026    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
    5.7281   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.8627    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
    2.3090    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
    7.0064    1.5319    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
    4.1083    0.0878    0.0000 H   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
    5.9722    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.4810    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
    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
    7.4213    1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    1.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    1.9926    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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  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
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83553

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASwkAMyDIAABECIAKhSgAICCAAkIAAIiAFGCMgdJjKENR6iGSCkwBEOqYaIJAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethoxymethyl)furan

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(diethoxymethyl)furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethoxymethyl)furan

>  <PUBCHEM_IUPAC_NAME>
2-(diethoxymethyl)furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethoxymethyl)furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(diethoxymethyl)furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SEILDMUKBMYIEZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
170.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
31.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  12  8
3  5  8
5  8  8
8  9  8
9  12  8

$$$$
