70311978
  -OEChem-04262422212D

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    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    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
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  2  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70311978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgAQAAAADSjBngQ+gJLIEACoAzV3VACCgCAxAiAI2KE4ZJgIYPLAlZGUIAhglgDIyAcYiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[cyclohexa-1,3-dien-1-yl(2-pyridyl)methyl]-2-(4-isopropylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-cyclohexa-1,3-dienyl(2-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propan-2-ylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propan-2-ylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propan-2-ylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[cyclohexa-1,3-dien-1-yl(2-pyridyl)methyl]-2-p-cumenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O/c1-17(2)19-13-11-18(12-14-19)16-22(26)25-23(20-8-4-3-5-9-20)21-10-6-7-15-24-21/h3-4,6-8,10-15,17,23H,5,9,16H2,1-2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XAEZBJHWGOQASN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
346.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)CC(=O)NC(C2=CC=CCC2)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)CC(=O)NC(C2=CC=CCC2)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.204513457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  17  8
14  18  8
15  19  8
15  20  8
17  19  8
18  20  8
4  2  3
21  24  8
24  26  8
25  26  8
3  25  8
3  8  8
8  21  8

$$$$