
 CHEMBL1078540

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1030    0.1692   -1.9620 C   0  0  0  0  0
    2.0588    1.2459   -1.4333 C   0  0  0  0  0
    2.6055    0.9708   -0.0993 N   0  0  0  0  0
    1.6013    1.0736    0.9649 C   0  0  0  0  0
    0.5393   -0.0337    0.9500 C   0  0  0  0  0
   -0.5698    0.2103   -0.0469 C   0  0  0  0  0
   -0.3011    0.3012   -1.4218 C   0  0  0  0  0
   -1.3650    0.5076   -2.3103 C   0  0  0  0  0
   -2.6773    0.6371   -1.8471 C   0  0  0  0  0
   -2.9563    0.5596   -0.4851 C   0  0  0  0  0
   -1.8974    0.3361    0.4052 C   0  0  0  0  0
   -4.2527    0.6874    0.0642 N   0  0  0  0  0
   -5.4179    0.9980   -0.6173 C   0  0  0  0  0
   -5.5206    1.2627   -1.8089 O   0  0  0  0  0
   -6.6477    1.0550    0.2101 C   0  0  0  0  0
   -7.6783    1.8880   -0.1921 C   0  0  0  0  0
   -8.8485    2.0325    0.4816 N   0  0  0  0  0
   -9.0443    1.3144    1.6077 C   0  0  0  0  0
   -8.0639    0.4206    2.0480 C   0  0  0  0  0
   -6.8561    0.2902    1.3535 C   0  0  0  0  0
  -10.2566    1.4320    2.2997 N   0  0  0  0  0
  -10.1476    1.7472    3.7406 C   0  0  0  0  0
   -9.9082    3.2517    3.9543 C   0  0  0  0  0
  -10.9522    4.0357    3.3542 O   0  0  0  0  0
  -11.0140    3.7847    1.9369 C   0  0  0  0  0
  -11.2668    2.2949    1.6403 C   0  0  0  0  0
    1.4849   -0.8376   -1.7505 H   0  0  0  0  0
    1.0786    0.2516   -3.0565 H   0  0  0  0  0
    2.9165    1.2833   -2.1161 H   0  0  0  0  0
    1.5961    2.2405   -1.4645 H   0  0  0  0  0
    3.3391    1.6551    0.0885 H   0  0  0  0  0
    1.1388    2.0686    0.9661 H   0  0  0  0  0
    2.1477    0.9860    1.9120 H   0  0  0  0  0
    0.9942   -1.0140    0.7582 H   0  0  0  0  0
    0.1108   -0.1006    1.9585 H   0  0  0  0  0
   -1.1852    0.5726   -3.3817 H   0  0  0  0  0
   -3.4577    0.7939   -2.5843 H   0  0  0  0  0
   -2.0968    0.2627    1.4717 H   0  0  0  0  0
   -4.3024    0.6132    1.0713 H   0  0  0  0  0
   -7.5982    2.4905   -1.0944 H   0  0  0  0  0
   -8.2474   -0.2109    2.9114 H   0  0  0  0  0
   -6.1281   -0.4377    1.6957 H   0  0  0  0  0
   -9.3745    1.1618    4.2482 H   0  0  0  0  0
  -11.1020    1.4732    4.2082 H   0  0  0  0  0
   -9.9052    3.4749    5.0258 H   0  0  0  0  0
   -8.9415    3.5679    3.5450 H   0  0  0  0  0
  -11.8375    4.3840    1.5356 H   0  0  0  0  0
  -10.0890    4.1481    1.4764 H   0  0  0  0  0
  -12.2447    2.0216    2.0573 H   0  0  0  0  0
  -11.3330    2.1079    0.5618 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
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 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1078540

>  <PubChem CID>
46882626

>  <Formula>
C20H24N4O2

>  <Molecular Weight>
352.438000

>  <IUPAC Name>
6-morpholin-4-yl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyridine-3-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC2=C1C=CC(=C2)NC(=O)C3=CN=C(C=C3)N4CCOCC4

>  <Isomeric SMILES>
C1CNCCC2=C1C=CC(=C2)NC(=O)C3=CN=C(C=C3)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C20H24N4O2/c25-20(17-2-4-19(22-14-17)24-9-11-26-12-10-24)23-18-3-1-15-5-7-21-8-6-16(15)13-18/h1-4,13-14,21H,5-12H2,(H,23,25)

>  <InChI Key>
DIXPUJYHGIQDPR-UHFFFAOYSA-N

