6435826
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -0.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -2.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -1.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435826

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADASgkAIyBIAABECIAqhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-(2-furylmethylene)butanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(2-furanylmethylidene)butanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-2-(furan-2-ylmethylidene)butanal

>  <PUBCHEM_IUPAC_NAME>
(2E)-2-(furan-2-ylmethylidene)butanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2-(furan-2-ylmethylidene)butanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-ethyl-3-(2-furyl)acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
UCPFCQBLYDXPTR-SOFGYWHQSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
150.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC1=CC=CO1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C\C1=CC=CO1)/C=O

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
1  11  8
1  6  8
10  11  8
6  8  8
8  10  8

$$$$
