70651425
  -OEChem-05082405252D

 50 51  0     1  0  0  0  0  0999 V2000
    4.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7500    0.0000 O   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
    3.0000   -2.7500    0.0000 C   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
    3.8660   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    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
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    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
    5.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    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
    7.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.0600    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 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  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 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70651425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADhSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeIzODPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-hydroxy-4,4-dimethyl-hexoxy)phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(2-hydroxy-4,4-dimethylhexoxy)phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-hydroxy-4,4-dimethylhexoxy)phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-(2-hydroxy-4,4-dimethylhexoxy)phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(4,4-dimethyl-2-oxidanyl-hexoxy)phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-hydroxy-4,4-dimethyl-hexoxy)phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O3/c1-4-21(2,3)14-18(22)15-24-19-12-10-17(11-13-19)20(23)16-8-6-5-7-9-16/h5-13,18,22H,4,14-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AZBBYBBRZQSFDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
326.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

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

$$$$