71752927
  DSViewer          3D                             0

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.3012   -2.7163   -0.0880 O   0  0  0  0  0  0  0  0  0  1
    4.6632   -3.9783   -0.4819 O   0  0  0  0  0  0  0  0  0  2
    3.9302    2.1917   -1.0954 O   0  0  0  0  0  0  0  0  0  3
    4.6571    0.0609    0.6224 C   0  0  0  0  0  0  0  0  0  4
    4.7231    1.5020    1.0388 C   0  0  0  0  0  0  0  0  0  5
    3.5055   -0.5793    0.4738 C   0  0  0  0  0  0  0  0  0  6
    5.9212   -0.6478    0.3953 C   0  0  0  0  0  0  0  0  0  7
    3.4883   -2.0015    0.0810 C   0  0  0  0  0  0  0  0  0  8
    4.6673   -2.6439   -0.1206 C   0  0  0  0  0  0  0  0  0  9
    5.9154   -1.9255    0.0458 C   0  0  0  0  0  0  0  0  0 10
    4.7274    2.3890   -0.1718 C   0  0  0  0  0  0  0  0  0 11
    5.7466    3.4862   -0.2811 C   0  0  0  0  0  0  0  0  0 12
    1.1655   -1.8779    0.1663 C   0  0  0  0  0  0  0  0  0 13
    3.8564    1.7389    1.6560 H   0  0  0  0  0  0  0  0  0 14
    5.6349    1.6702    1.6120 H   0  0  0  0  0  0  0  0  0 15
    2.5665   -0.0522    0.6427 H   0  0  0  0  0  0  0  0  0 16
    6.8682   -0.1215    0.5146 H   0  0  0  0  0  0  0  0  0 17
    6.8605   -2.4430   -0.1187 H   0  0  0  0  0  0  0  0  0 18
    6.3561    3.5080    0.6222 H   0  0  0  0  0  0  0  0  0 19
    5.2391    4.4437   -0.3996 H   0  0  0  0  0  0  0  0  0 20
    6.3853    3.3047   -1.1455 H   0  0  0  0  0  0  0  0  0 21
    5.6039   -4.2823   -0.5830 H   0  0  0  0  0  0  0  0  0 22
    0.2503   -2.4537    0.0293 H   0  0  0  0  0  0  0  0  0 23
    1.1720   -1.0365   -0.5266 H   0  0  0  0  0  0  0  0  0 24
    1.2101   -1.5055    1.1898 H   0  0  0  0  0  0  0  0  0 25
  1  8  1  0  0  0
  1 13  1  0  0  0
  2  9  1  0  0  0
  2 22  1  0  0  0
  3 11  2  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5 11  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  7 10  2  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71752927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNJjKGNRqAcCMkwBELuAeIzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxy-phenyl)propan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxyphenyl)-2-propanone

> <PUBCHEM_IUPAC_NAME>
1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxyphenyl)propan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,1,3,3-pentadeuterio-3-(3-methoxy-4-oxidanyl-phenyl)propan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxy-phenyl)acetone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3/i1D3,5D2

> <PUBCHEM_IUPAC_INCHIKEY>
LFVCJQWZGDLHSD-RPIBLTHZSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
185.11

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
185.231

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(=O)C([2H])([2H])C1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.11

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
17

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$