
 CHEMBL480219

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.6551    2.0127   -0.8969 C   0  0  0  0  0
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    6.7751   -0.4987   -0.2752 H   0  0  0  0  0
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    0.9455   -1.4326  -12.6908 H   0  0  0  0  0
   -0.7906   -1.2347  -12.5518 H   0  0  0  0  0
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    4.4154    0.6465  -16.5009 H   0  0  0  0  0
    3.9094    0.5052  -14.0985 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL480219

>  <PubChem CID>
16041292

>  <Formula>
C28H35FN6O

>  <Molecular Weight>
490.627000

>  <IUPAC Name>
[1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]imidazol-2-yl]-[4-(3-fluoroanilino)piperidin-1-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CC(N1)C)CC2=CC=C(C=C2)N3C=CN=C3C(=O)N4CCC(CC4)NC5=CC(=CC=C5)F

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC=C(C=C2)N3C=CN=C3C(=O)N4CCC(CC4)NC5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C28H35FN6O/c1-20-17-33(18-21(2)31-20)19-22-6-8-26(9-7-22)35-15-12-30-27(35)28(36)34-13-10-24(11-14-34)32-25-5-3-4-23(29)16-25/h3-9,12,15-16,20-21,24,31-32H,10-11,13-14,17-19H2,1-2H3/t20-,21+

>  <InChI Key>
BKNPWPRZETXJRA-OYRHEFFESA-N

