69277608
  -OEChem-05092407432D

 51 54  0     1  0  0  0  0  0999 V2000
    7.1962   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -3.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69277608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCjBngQ8wPLIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhglgDIyYcYicCeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-benzamido-1-phenyl-ethyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-benzamido-1-phenylethyl)-6-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-benzamido-1-phenylethyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-benzamido-1-phenylethyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-benzamido-1-phenyl-ethyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-benzamido-1-phenyl-ethyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O2/c29-24(19-10-5-2-6-11-19)27-17-23(18-8-3-1-4-9-18)28-25(30)21-13-14-22-20(16-21)12-7-15-26-22/h1-16,23H,17H2,(H,27,29)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GRGXIDAUTBLXPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
395.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16337692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
11  17  8
12  13  8
12  18  8
13  14  8
14  19  8
14  23  8
16  20  8
17  20  8
18  21  8
19  21  8
22  24  8
22  25  8
23  26  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
5  19  8
5  27  8
6  7  3
8  10  8
8  11  8

$$$$