
 CHEMBL464916

 52 54  0  0  0  0  0  0  0  0999 V2000
   12.4093    2.4420   -0.5177 C   0  0  0  0  0
   11.2014    3.0211    0.1565 C   0  0  0  0  0
    9.9256    2.8046   -0.3870 C   0  0  0  0  0
    8.7815    3.3633    0.1973 C   0  0  0  0  0
    8.9315    4.1047    1.3759 C   0  0  0  0  0
   10.1932    4.3138    1.9356 C   0  0  0  0  0
   11.3251    3.7795    1.3245 C   0  0  0  0  0
    7.5366    3.1662   -0.4285 N   0  0  0  0  0
    6.3788    3.9473   -0.3703 C   0  0  0  0  0
    5.2019    3.3030   -0.4669 N   0  0  0  0  0
    4.0774    4.0598   -0.4272 C   0  0  0  0  0
    4.0506    5.4435   -0.2576 C   0  0  0  0  0
    5.2775    6.1201   -0.1743 C   0  0  0  0  0
    6.4425    5.3381   -0.2683 C   0  0  0  0  0
    5.3868    7.6292   -0.0085 C   0  0  0  0  0
    6.5372    8.0611    0.9163 C   0  0  0  0  0
    5.5378    8.3121   -1.3703 C   0  0  0  0  0
    2.7283    6.1232   -0.2359 C   0  0  0  0  0
    2.5492    7.1652   -0.8515 O   0  0  0  0  0
    1.7475    5.4938    0.5040 N   0  0  0  0  0
    0.3801    5.9722    0.5491 C   0  0  0  0  0
    0.0493    6.2062    2.0100 C   0  0  0  0  0
    0.5719    7.5183    2.6579 C   0  0  0  0  0
   -0.7532    7.5640    3.4474 C   0  0  0  0  0
   -1.3778    6.7442    2.2994 C   0  0  0  0  0
   12.3836    1.3494   -0.4634 H   0  0  0  0  0
   13.3354    2.7854   -0.0447 H   0  0  0  0  0
   12.4400    2.7512   -1.5675 H   0  0  0  0  0
    9.8260    2.2240   -1.3020 H   0  0  0  0  0
    8.0648    4.5187    1.8838 H   0  0  0  0  0
   10.2912    4.8965    2.8478 H   0  0  0  0  0
   12.3027    3.9605    1.7653 H   0  0  0  0  0
    7.2805    2.1898   -0.5286 H   0  0  0  0  0
    3.1611    3.4894   -0.5590 H   0  0  0  0  0
    7.4205    5.8106   -0.2755 H   0  0  0  0  0
    4.4751    7.9989    0.4744 H   0  0  0  0  0
    7.5198    7.8931    0.4618 H   0  0  0  0  0
    6.5066    7.5184    1.8679 H   0  0  0  0  0
    6.4669    9.1317    1.1376 H   0  0  0  0  0
    6.4564    7.9966   -1.8781 H   0  0  0  0  0
    5.5750    9.4006   -1.2546 H   0  0  0  0  0
    4.7001    8.0759   -2.0343 H   0  0  0  0  0
    1.9748    4.6724    1.0494 H   0  0  0  0  0
   -0.2500    5.1804    0.1321 H   0  0  0  0  0
    0.2520    6.8752   -0.0556 H   0  0  0  0  0
    0.2666    5.3211    2.6274 H   0  0  0  0  0
    0.6931    8.3547    1.9593 H   0  0  0  0  0
    1.4793    7.4233    3.2594 H   0  0  0  0  0
   -0.7158    7.0277    4.4027 H   0  0  0  0  0
   -1.1795    8.5564    3.6109 H   0  0  0  0  0
   -2.1142    5.9942    2.6001 H   0  0  0  0  0
   -1.8047    7.3617    1.5003 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 35  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL464916

>  <PubChem CID>
44570121

>  <Formula>
C21H27N3O

>  <Molecular Weight>
337.467000

>  <IUPAC Name>
N-(cyclobutylmethyl)-6-(3-methylanilino)-4-propan-2-ylpyridine-3-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC2=NC=C(C(=C2)C(C)C)C(=O)NCC3CCC3

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC2=NC=C(C(=C2)C(C)C)C(=O)NCC3CCC3

>  <InChI Std. ID>
InChI=1S/C21H27N3O/c1-14(2)18-11-20(24-17-9-4-6-15(3)10-17)22-13-19(18)21(25)23-12-16-7-5-8-16/h4,6,9-11,13-14,16H,5,7-8,12H2,1-3H3,(H,22,24)(H,23,25)

>  <InChI Key>
ADRKPMOHIQQDOV-UHFFFAOYSA-N

