24834
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    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 11  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24834

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
115

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethoxybenzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
4-ethoxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethoxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
4-ethoxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethoxybenzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethoxybenzaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JRHHJNMASOIRDS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
150.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  5  8
3  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$
