71187679
  -OEChem-05142401012D

 31 31  0     1  0  0  0  0  0999 V2000
    2.8660   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71187679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMNjKENRqCeSCkwBEIqYeK6LyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1-(3-isopropoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-(3-propan-2-yloxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1-(3-propan-2-yloxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-(3-propan-2-yloxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-1-(3-propan-2-yloxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-(3-isopropoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-8(2)15-11-6-4-5-10(7-11)12(14)9(3)13/h4-9,13H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YPJLSTVBSRSDHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
208.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.25

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
13  14  8
7  2  3
5  12  8
5  8  8
6  13  8
6  8  8

$$$$