69760631
  -OEChem-05032422282D

 53 55  0     1  0  0  0  0  0999 V2000
    7.2641   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5573   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6312   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 45  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69760631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADwjBngQ+wPLIEACoAzV3VACCgCAxEiAI2CE4dJgIYPLAlZGUIAhglADIyAcYiMCPwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylbutan-2-yl)phenyl]-N-(3-quinolinyl)-3-butenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methylbutan-2-yl)phenyl]-<I>N</I>-quinolin-3-ylbut-3-enamide

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-ylbut-3-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-yl-but-3-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-tert-amylphenyl)-N-(3-quinolyl)but-3-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O/c1-5-21(17-11-13-19(14-12-17)24(3,4)6-2)23(27)26-20-15-18-9-7-8-10-22(18)25-16-20/h5,7-16,21H,1,6H2,2-4H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NJFFBHXLDPLRBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.6

> <PUBCHEM_EXACT_MASS>
358.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1=CC=C(C=C1)C(C=C)C(=O)NC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1=CC=C(C=C1)C(C=C)C(=O)NC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.204513457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  14  8
12  13  8
12  14  8
15  17  3
18  19  8
18  23  8
19  21  8
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8
3  22  8
3  23  8
6  10  8
6  9  8
9  13  8

$$$$