69761809
  -OEChem-04232411012D

 55 57  0     1  0  0  0  0  0999 V2000
    5.5321    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7500    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   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    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
    7.2641   -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
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.7500    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
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    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
    3.8000   -0.2500    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
    3.8000   -1.2500    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
    7.2641    2.7500    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
    2.0000   -0.2292    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
    9.3252   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5600    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
    7.8841    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.7500    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
    1.4643    0.0829    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 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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 15  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADQjBngQ+wPMIEACoAzV3VACCgCAxEiAI2CE4dJgIYOLAkZGUIAhghADIyAcQgMAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-methylpentyl)phenyl]-N-(3-quinolyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-hexan-2-ylphenyl)-N-(3-quinolinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-hexan-2-ylphenyl)-<I>N</I>-quinolin-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-hexan-2-ylphenyl)-N-quinolin-3-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-hexan-2-ylphenyl)-N-quinolin-3-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-methylpentyl)phenyl]-N-(3-quinolyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O/c1-4-6-9-18(3)19-12-14-21(15-13-19)26(24(27)5-2)22-16-20-10-7-8-11-23(20)25-17-22/h7-8,10-18H,4-6,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBUQYRSTJWWYQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
360.220163521

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)C1=CC=C(C=C1)N(C2=CC3=CC=CC=C3N=C2)C(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C)C1=CC=C(C=C1)N(C2=CC3=CC=CC=C3N=C2)C(=O)CC

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.220163521

> <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  13  8
11  14  8
12  13  8
12  14  8
16  18  8
16  21  8
18  20  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
3  21  8
3  22  8
4  8  3
7  10  8
7  11  8

$$$$