15825653
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15825653

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAihSgAACCAAkIAAIiAEGiMgNJjKGNRqCeSOkwBELuYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-isopropoxy-benzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-propan-2-yloxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-propan-2-yloxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-propan-2-yloxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-propan-2-yloxy-benzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-isopropoxy-benzaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-7(2)13-10-5-8(6-11)3-4-9(10)12/h3-7,12H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MUXFIYORPMXGNT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=C(C=CC(=C1)C=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=C(C=CC(=C1)C=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <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>
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>
10  12  8
11  12  8
5  8  8
5  9  8
8  10  8
9  11  8

$$$$
