11434978
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11434978

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYeIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(5-methyl-2-furyl)prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(5-methyl-2-furanyl)-2-propenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(5-methylfuran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(5-methylfuran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(5-methylfuran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(5-methyl-2-furyl)acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+

>  <PUBCHEM_IUPAC_INCHIKEY>
XYYLGSWUPMPWLD-NSCUHMNNSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
136.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)/C=C/C=O

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.052429

>  <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>
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  3  8
1  4  8
3  5  8
4  6  8
5  6  8

$$$$
