70651337
  -OEChem-05132412032D

 54 55  0     1  0  0  0  0  0999 V2000
    4.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 41  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70651337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADhSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgNNjKENR6CeSCkwBELqYeIzODPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-hydroxy-4,4-dimethyl-pentoxy)phenyl]-2-methoxy-2-phenyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-phenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-phenylethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4,4-dimethyl-2-oxidanyl-pentoxy)phenyl]-2-methoxy-2-phenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-hydroxy-4,4-dimethyl-pentoxy)phenyl]-2-methoxy-2-phenyl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O4/c1-22(2,3)14-18(23)15-26-19-12-10-16(11-13-19)20(24)21(25-4)17-8-6-5-7-9-17/h5-13,18,21,23H,14-15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVGRUZDQMVOVDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
356.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
356.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  1  3
12  14  8
12  15  8
13  18  8
13  19  8
14  18  8
15  19  8
16  17  3
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$