
 CHEMBL495028

 76 80  0  0  0  0  0  0  0  0999 V2000
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    5.6129   -2.0041   -6.6825 H   0  0  0  0  0
    7.1354   -2.3787   -4.7756 H   0  0  0  0  0
    9.4142   -1.4816   -4.8034 H   0  0  0  0  0
    8.6426    0.3458   -8.6349 H   0  0  0  0  0
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   14.3245    1.2952   -6.8165 H   0  0  0  0  0
   13.0667    1.2347   -4.6871 H   0  0  0  0  0
   10.7365    0.4717   -4.6346 H   0  0  0  0  0
   12.8057    0.1841  -10.1113 H   0  0  0  0  0
   14.2668   -0.1508   -9.2039 H   0  0  0  0  0
   15.5826    1.0260  -10.7454 H   0  0  0  0  0
   15.4206    2.7579  -10.9039 H   0  0  0  0  0
   14.7684    1.7244  -13.0084 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL495028

>  <PubChem CID>
11557048

>  <Formula>
C31H39N5O

>  <Molecular Weight>
497.687000

>  <IUPAC Name>
3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)CC2=CC=CC(=C2)C(=O)NCC3=CC=CC(=C3)C4=CC(=CC=C4)CN5CCNCC5

>  <Isomeric SMILES>
CN1CCN(CC1)CC2=CC=CC(=C2)C(=O)NCC3=CC=CC(=C3)C4=CC(=CC=C4)CN5CCNCC5

>  <InChI Std. ID>
InChI=1S/C31H39N5O/c1-34-15-17-36(18-16-34)24-27-7-4-10-30(21-27)31(37)33-22-25-5-2-8-28(19-25)29-9-3-6-26(20-29)23-35-13-11-32-12-14-35/h2-10,19-21,32H,11-18,22-24H2,1H3,(H,33,37)

>  <InChI Key>
AAADPBLPXCELKR-UHFFFAOYSA-N

