57110529
  -OEChem-05122418442D

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    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9875    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 53  1  0  0  0  0
  2 20  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
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  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
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 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 43  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
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 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 27  2  0  0  0  0
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 26 28  2  0  0  0  0
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 28 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57110529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADgyBmAAyxoLAAgCIAiVSUACCAAAhIgAIiAAEbMgIJiLCkZOEcAhk1BHI2YewwOAPgEACQAAIAAAAgASAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3,5-bis(1,1-dimethylpropyl)-4-hydroxy-phenyl]-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-3-phenyl-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(2-methylbutan-2-yl)-4-oxidanyl-phenyl]-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-ditert-amyl-4-hydroxy-phenyl)-3-phenyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33NO2/c1-7-24(3,4)20-16-19(17-21(23(20)28)25(5,6)8-2)26-22(27)15-14-18-12-10-9-11-13-18/h9-17,28H,7-8H2,1-6H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AYLORQCEHLEFRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
379.251129295

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)CC)NC(=O)C=CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)CC)NC(=O)C=CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.251129295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
16  17  8
21  22  1
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  15  8
6  8  8
7  16  8
7  8  8

$$$$