5280536
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280536

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

>  <PUBCHEM_IUPAC_INCHIKEY>
DKZBBWMURDFHNE-NSCUHMNNSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
178.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4  6  8
4  8  8
5  6  8
5  7  8
7  9  8
8  9  8

$$$$
