68216870
  -OEChem-05092406342D

 47 47  0     1  0  0  0  0  0999 V2000
    4.5981    0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 47  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68216870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADwyBkAAyxoLAAgCIACVSUACCAAAhIgAIiAEGbIgIJjLCkZOEcAhk1BHI2Ae4QAAPgEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-4,4-dimethyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-4,4-dimethylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-<I>N</I>-(4-hydroxyphenyl)-4,4-dimethylpentanamide

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-4,4-dimethylpentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-4,4-dimethyl-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-4,4-dimethyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO2/c1-16(2,3)11-14(17(4,5)6)15(20)18-12-7-9-13(19)10-8-12/h7-10,14,19H,11H2,1-6H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XPBZZFZGZIBFER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
277.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CC(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CC(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  6  3

$$$$