6435828
 OpenBabel05082101102D

 18 18  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
    4.2418   -1.9428    0.0000 O   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
    4.5691    0.6827    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
    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
    4.0339   -0.9646    0.0000 C   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
    3.6734    2.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.0148    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
    3.4442   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  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 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435828

>  <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>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADASgkAIyBIAABECIAqhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(2-furanyl)-2-methyl-2-propenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(furan-2-yl)-2-methylprop-2-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-3-(furan-2-yl)-2-methylprop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(furan-2-yl)-2-methyl-prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(2-furyl)-2-methyl-acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZNBXZUKDRRRQJK-ALCCZGGFSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
136.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.15

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/C1=CC=CO1)/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  9  8
3  6  8
6  8  8
8  9  8

$$$$
