70644181
  -OEChem-05102406082D

 53 53  0     1  0  0  0  0  0999 V2000
    4.5981    0.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    2.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    1.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    4.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    3.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    2.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    2.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 22  1  0  0  0  0
  2 53  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 48  1  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 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 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70644181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADgyBkAAyxoLAAgCIACVSUACCAAAhIgAIiAEGbIgIJjLCkZOEcAhk1BHI2Ae4yEAPgEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethyl-hexanamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethyl-hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethyl-hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H31NO2/c1-8-18(5,6)13-19(7,17(2,3)4)16(22)20-14-9-11-15(21)12-10-14/h9-12,21H,8,13H2,1-7H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
SNDQGIPHEBLUBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
305.235479232

> <PUBCHEM_MOLECULAR_FORMULA>
C19H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
305.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.235479232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  8  3

$$$$