
 CHEMBL489480

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.6793    1.6053   -2.1642 C   0  0  0  0  0
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    3.9836    2.5945   -1.8046 H   0  0  0  0  0
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    4.5093    0.9124   -1.9951 H   0  0  0  0  0
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    4.3904    0.2472    0.1921 H   0  0  0  0  0
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    1.1736   -4.0374   -7.9851 H   0  0  0  0  0
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   -2.0033    5.0424   -6.9405 H   0  0  0  0  0
   -1.1852    0.8564   -6.3960 H   0  0  0  0  0
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  1 34  1  0  0  0
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  2  7  1  0  0  0
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  3 37  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL489480

>  <PubChem CID>
15984939

>  <Formula>
C26H33N5O

>  <Molecular Weight>
431.584000

>  <IUPAC Name>
3-[[1-[2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C26H33N5O/c1-20-18-30(14-11-28-20)19-22-7-5-21(6-8-22)16-26(32)31-12-9-24(10-13-31)29-25-4-2-3-23(15-25)17-27/h2-8,15,20,24,28-29H,9-14,16,18-19H2,1H3/t20-/m0/s1

>  <InChI Key>
BVWALIIZZWACOM-FQEVSTJZSA-N

