59192177
  -OEChem-05032423452D

 51 54  0     0  0  0  0  0  0999 V2000
    6.3301   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  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 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59192177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzhngY8xvLIFACoAzV3VACCiCA1IiAI2KE+bNgMJvLEtZuGOSjkxhHI6YeY2eKeKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-(2-phenylethoxy)phenyl]methyl]-6-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-phenethoxybenzyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O2/c28-25(22-10-13-24-21(17-22)7-4-15-26-24)27-18-20-8-11-23(12-9-20)29-16-14-19-5-2-1-3-6-19/h1-13,15,17H,14,16,18H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YVYVNWPUNMIEFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
382.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCOC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCOC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
10  20  8
11  17  8
11  18  8
12  15  8
12  19  8
12  24  8
13  17  8
14  18  8
19  21  8
20  21  8
22  25  8
23  26  8
24  27  8
25  28  8
26  28  8
27  29  8
4  19  8
4  29  8
5  13  8
5  14  8
9  22  8
9  23  8

$$$$