
 CHEMBL255644

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.7664    1.2820   -3.6725 C   0  0  0  0  0
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    3.1622   -0.4512    3.5274 C   0  0  0  0  0
    2.8226   -1.3089    4.5267 N   0  0  0  0  0
    1.5326   -1.6901    4.5788 C   0  0  0  0  0
    0.5724   -1.2503    3.6878 C   0  0  0  0  0
    0.9625   -0.3772    2.6708 C   0  0  0  0  0
    2.4931    1.1638   -4.7239 H   0  0  0  0  0
    3.3851    2.1822   -3.6331 H   0  0  0  0  0
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    1.5690   -0.9580   -2.6395 H   0  0  0  0  0
    2.9359   -2.0666   -2.7545 H   0  0  0  0  0
    1.4914   -2.4019   -4.6293 H   0  0  0  0  0
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    5.2931   -1.0861   -5.8603 H   0  0  0  0  0
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    5.4194    0.5318   -3.9754 H   0  0  0  0  0
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    4.3256   -1.2874    1.3002 H   0  0  0  0  0
    5.6767   -0.4909    0.5375 H   0  0  0  0  0
    4.6932    1.1532    1.9993 H   0  0  0  0  0
    4.0933    2.8670    0.0585 H   0  0  0  0  0
    5.6643    2.2191    0.3574 H   0  0  0  0  0
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    1.3048    2.5771    3.1466 H   0  0  0  0  0
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   -0.4005    5.0816    0.1059 H   0  0  0  0  0
    0.7215    3.7127   -1.6373 H   0  0  0  0  0
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    4.2095   -0.1725    3.5624 H   0  0  0  0  0
    1.2830   -2.3787    5.3806 H   0  0  0  0  0
   -0.4561   -1.5814    3.7729 H   0  0  0  0  0
    0.2166   -0.0416    1.9538 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
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  2 18  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL255644

>  <PubChem CID>
44447734

>  <Formula>
C28H31Cl2N5O

>  <Molecular Weight>
524.490000

>  <IUPAC Name>
(3,5-dichloropyridin-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN(CC1)C(=O)C2=C(C=NC=C2Cl)Cl)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5

>  <Isomeric SMILES>
CC1(CCN(CC1)C(=O)C2=C(C=NC=C2Cl)Cl)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H31Cl2N5O/c1-28(11-16-33(17-12-28)27(36)26-24(29)19-32-20-25(26)30)34-14-9-22(10-15-34)35(21-6-3-2-4-7-21)23-8-5-13-31-18-23/h2-8,13,18-20,22H,9-12,14-17H2,1H3

>  <InChI Key>
NEWOCKYIUSCKBX-UHFFFAOYSA-N

