735940
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.1154    0.0000 O   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
    4.7770   -0.4755    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
    5.7281   -0.7845    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
    5.0298    0.9175    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
    4.3162   -0.8904    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
    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
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
735940

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(2-furyl)but-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(2-furanyl)-3-buten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(furan-2-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(E)-4-(furan-2-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(furan-2-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(2-furyl)but-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
GBKGJMYPQZODMI-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
136.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.15

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

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

>  <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  8  8
3  5  8
5  7  8
7  8  8

$$$$
