
 CHEMBL3963631

 63 66  0  0  0  0  0  0  0  0999 V2000
   12.1121   -3.5711   -9.4353 C   0  0  0  0  0
   10.7121   -3.5765   -8.9088 C   0  0  0  0  0
    9.6466   -3.1782   -9.7100 C   0  0  0  0  0
    8.3643   -3.1056   -9.2857 N   0  0  0  0  0
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   10.4318   -3.9156   -7.5812 C   0  0  0  0  0
    8.8200   -4.2321   -5.7015 C   0  0  0  0  0
    9.6973   -4.0399   -4.8657 O   0  0  0  0  0
    7.5637   -4.7705   -5.4728 N   0  0  0  0  0
    6.9906   -5.1093   -4.2279 C   0  0  0  0  0
    7.6672   -5.0379   -3.0093 C   0  0  0  0  0
    7.0317   -5.3486   -1.7847 C   0  0  0  0  0
    5.6824   -5.7232   -1.8108 C   0  0  0  0  0
    5.0059   -5.8257   -3.0296 C   0  0  0  0  0
    5.6578   -5.5293   -4.2297 C   0  0  0  0  0
    4.7981   -6.1022   -0.3771 Cl  0  0  0  0  0
    7.8568   -5.3084   -0.5136 C   0  0  0  0  0
    7.8823   -4.0110    0.2048 N   0  0  0  0  0
    8.5145   -2.9614   -0.6099 C   0  0  0  0  0
    8.7121   -1.6519    0.1572 C   0  0  0  0  0
    9.5408   -1.8643    1.4243 C   0  0  0  0  0
    8.8479   -2.9354    2.2712 C   0  0  0  0  0
    8.6068   -4.2218    1.4760 C   0  0  0  0  0
   10.9993   -2.2345    1.1272 C   0  0  0  0  0
   11.5563   -3.2122    1.6181 O   0  0  0  0  0
   11.6541   -1.3541    0.2909 N   0  0  0  0  0
   13.0553   -1.5398   -0.0510 C   0  0  0  0  0
   13.4082   -0.8349   -1.3693 C   0  0  0  0  0
   14.6841   -0.0544   -1.0843 C   0  0  0  0  0
   14.5458    0.3256    0.3790 C   0  0  0  0  0
   13.9875   -0.9410    1.0120 C   0  0  0  0  0
   12.7462   -4.2659   -8.8749 H   0  0  0  0  0
   12.5381   -2.5660   -9.3568 H   0  0  0  0  0
   12.1331   -3.8845  -10.4844 H   0  0  0  0  0
    9.7979   -2.8888  -10.7470 H   0  0  0  0  0
    7.0973   -3.3130   -7.6892 H   0  0  0  0  0
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    6.9743   -4.9525   -6.2750 H   0  0  0  0  0
    8.7136   -4.7480   -2.9765 H   0  0  0  0  0
    3.9644   -6.1374   -3.0520 H   0  0  0  0  0
    5.0984   -5.6160   -5.1576 H   0  0  0  0  0
    8.8813   -5.6257   -0.7573 H   0  0  0  0  0
    7.4845   -6.0910    0.1598 H   0  0  0  0  0
    7.8732   -2.7265   -1.4671 H   0  0  0  0  0
    9.4812   -3.2987   -1.0046 H   0  0  0  0  0
    9.1744   -0.9125   -0.5059 H   0  0  0  0  0
    7.7309   -1.2428    0.4334 H   0  0  0  0  0
    9.5719   -0.9299    1.9991 H   0  0  0  0  0
    9.4423   -3.1666    3.1635 H   0  0  0  0  0
    7.8853   -2.5469    2.6283 H   0  0  0  0  0
    9.5662   -4.7198    1.2898 H   0  0  0  0  0
    8.0214   -4.8995    2.1103 H   0  0  0  0  0
   11.2399   -0.4447    0.1340 H   0  0  0  0  0
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   13.5540   -1.5517   -2.1841 H   0  0  0  0  0
   15.5602   -0.6983   -1.2281 H   0  0  0  0  0
   14.7917    0.8178   -1.7353 H   0  0  0  0  0
   15.4989    0.6263    0.8232 H   0  0  0  0  0
   13.8351    1.1525    0.4928 H   0  0  0  0  0
   14.8121   -1.6389    1.2040 H   0  0  0  0  0
   13.4956   -0.7366    1.9681 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3963631

>  <PubChem CID>
72704244

>  <Formula>
C25H31ClN4O2

>  <Molecular Weight>
454.999000

>  <IUPAC Name>
N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-methylpyridine-3-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN=CC(=C1)C(=O)NC2=CC(=C(C=C2)Cl)CN3CCC(CC3)C(=O)NC4CCCC4

>  <Isomeric SMILES>
CC1=CN=CC(=C1)C(=O)NC2=CC(=C(C=C2)Cl)CN3CCC(CC3)C(=O)NC4CCCC4

>  <InChI Std. ID>
InChI=1S/C25H31ClN4O2/c1-17-12-19(15-27-14-17)25(32)29-22-6-7-23(26)20(13-22)16-30-10-8-18(9-11-30)24(31)28-21-4-2-3-5-21/h6-7,12-15,18,21H,2-5,8-11,16H2,1H3,(H,28,31)(H,29,32)

>  <InChI Key>
BEMHXXTYUFFZNQ-UHFFFAOYSA-N

