67119590
  -OEChem-04262408562D

 51 54  0     1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523   -0.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1451    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 40  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 24  1  0  0  0  0
 17 41  1  0  0  0  0
 18 25  2  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  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 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67119590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADBzhngY+xvLIFACoAzV3VACCiCA1IiAI2KE+bNgMJvLEtZuGOSjkxhHI6YeY2eKeKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]-6-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[(1<I>S</I>)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-[(1S)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(1S)-1-phenylethoxy]benzyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O2/c1-18(20-6-3-2-4-7-20)29-23-12-9-19(10-13-23)17-27-25(28)22-11-14-24-21(16-22)8-5-15-26-24/h2-16,18H,17H2,1H3,(H,27,28)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQADVIQIRVIXJF-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
382.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)OC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=CC=C1)OC2=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>
1

> <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>
5  1  6
11  14  8
12  15  8
13  20  8
13  22  8
16  20  8
16  21  8
16  26  8
17  24  8
18  25  8
21  23  8
22  23  8
24  27  8
25  27  8
26  28  8
28  29  8
4  21  8
4  29  8
6  17  8
6  18  8
7  11  8
7  12  8
9  14  8
9  15  8

$$$$