70651882
  -OEChem-04242400152D

 52 53  0     0  0  0  0  0  0999 V2000
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    2.5369   -5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3660   -5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -5.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -4.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5380   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3810   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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  5  8  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70651882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADESgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjKENRqCeSClwBELqYeIzODOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(Z)-2-[(2-hydroxy-1,1-dimethyl-ethoxy)methyl]but-2-enoxy]phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[(Z)-2-[(1-hydroxy-2-methylpropan-2-yl)oxymethyl]but-2-enoxy]phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>Z</I>)-2-[(1-hydroxy-2-methylpropan-2-yl)oxymethyl]but-2-enoxy]phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-[(Z)-2-[(1-hydroxy-2-methylpropan-2-yl)oxymethyl]but-2-enoxy]phenyl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(Z)-2-[(2-methyl-1-oxidanyl-propan-2-yl)oxymethyl]but-2-enoxy]phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(Z)-2-[(2-hydroxy-1,1-dimethyl-ethoxy)methyl]but-2-enoxy]phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O4/c1-4-17(15-26-22(2,3)16-23)14-25-20-12-10-19(11-13-20)21(24)18-8-6-5-7-9-18/h4-13,23H,14-16H2,1-3H3/b17-4-

> <PUBCHEM_IUPAC_INCHIKEY>
CPNPCOCFVBGLFR-INGKJJEOSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
354.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(/COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)\COC(C)(C)CO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  16  8
13  17  8
15  18  8
15  19  8
16  18  8
17  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$