69762259
  -OEChem-04162416362D

 58 61  0     1  0  0  0  0  0999 V2000
    7.2641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 49  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69762259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAjBngQ+wPPIEACoAzV3VACCgCA1EiAI2CE4dNgIYPrA1ZGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-phenylethyl(propyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-phenylethyl(propyl)amino]-N-(3-quinolinyl)benzamide

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

> <PUBCHEM_IUPAC_NAME>
2-[2-phenylethyl(propyl)amino]-N-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-phenylethyl(propyl)amino]-N-quinolin-3-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[phenethyl(propyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O/c1-2-17-30(18-16-21-10-4-3-5-11-21)26-15-9-7-13-24(26)27(31)29-23-19-22-12-6-8-14-25(22)28-20-23/h3-15,19-20H,2,16-18H2,1H3,(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
QIBXOXAGPGOVML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
409.215412493

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC1=CC=CC=C1)C2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.215412493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
11  17  8
11  18  8
12  16  8
14  19  8
16  19  8
17  20  8
18  21  8
20  23  8
21  23  8
22  24  8
22  27  8
24  25  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
4  26  8
4  27  8
7  10  8
7  12  8

$$$$