151276
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
151276

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAgIAAIiAEGiIgNJjKGNRqAcCMkwBELuAeIzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxy-4-oxidanyl-phenyl)ethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GOQGGGANVKPMNH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.17

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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  5  8
4  8  8
5  7  8
7  9  8
8  10  8
9  10  8

$$$$
