57208113
  -OEChem-04242408452D

 54 54  0     0  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 48  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 49  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
  4 12  1  0  0  0  0
  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
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57208113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADgyBmAAyxoLAAgCIAiVSUACCAAAhIgAIiAAEbMgIJiLCkZOEcAhk1BHI2YewwOAPgEACQAAIAAAAgASAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-ditert-amyl-4-hydroxy-phenyl)but-2-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31NO2/c1-8-11-17(22)21-14-12-15(19(4,5)9-2)18(23)16(13-14)20(6,7)10-3/h8,11-13,23H,9-10H2,1-7H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CXYMHWKDMOUXEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
317.235479232

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.235479232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
6  15  8
6  8  8
7  16  8
7  8  8

$$$$