69762113
  -OEChem-05012418132D

 55 58  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
    9.8622    0.5000    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
   10.7282   -1.0000    0.0000 C   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
   10.7282   -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
    8.1301    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    3.5000    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
   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
    9.8622    3.5000    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
    5.5321    2.0000    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
    3.8000    2.0000    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
    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
    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
    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
   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
    9.2516   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -0.4174    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
   10.3991    2.1900    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
   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
   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
    6.3981    3.1200    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
    4.6660    3.1200    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
    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
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69762113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAjBngQ+wPPIEACoAzV3VACCgCA1EiAI2CE4dNgIYPrA1ZGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O/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/h2-8,10-11,13-16,18-19H,9,12,17H2,1H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BMBCFOSFCXNSDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
395.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.199762429

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  17  8
13  18  8
15  20  8
16  21  8
17  18  8
19  24  8
19  26  8
20  23  8
21  23  8
22  24  8
22  25  8
22  27  8
25  28  8
27  29  8
28  30  8
29  30  8
4  25  8
4  26  8
8  10  8
8  12  8
9  15  8
9  16  8

$$$$