69762095
  -OEChem-04252421262D

 53 56  0     1  0  0  0  0  0999 V2000
    7.2641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  3  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69762095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAjBngQ+wPPIEACoAzV3VACCgCA1EiAI2CE4dNgIYPrA1ZGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[cinnamyl(methyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[methyl(3-phenylprop-2-enyl)amino]-N-(3-quinolinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[methyl(3-phenylprop-2-enyl)amino]-<I>N</I>-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[methyl(3-phenylprop-2-enyl)amino]-N-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[methyl(3-phenylprop-2-enyl)amino]-N-quinolin-3-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[cinnamyl(methyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O/c1-29(17-9-12-20-10-3-2-4-11-20)25-16-8-6-14-23(25)26(30)28-22-18-21-13-5-7-15-24(21)27-19-22/h2-16,18-19H,17H2,1H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
VOERLSBMUVHYMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
393.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC=CC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC=CC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  16  8
12  17  8
12  20  8
13  19  1
14  16  8
15  17  8
15  18  8
15  21  8
18  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
4  18  8
4  20  8
5  6  8
5  8  8
6  11  8
8  14  8

$$$$