
 CHEMBL1766108

 67 71  0  0  0  0  0  0  0  0999 V2000
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    4.3001  -10.1232    1.8593 H   0  0  0  0  0
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    5.0013    1.8605   -2.6217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
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  3 41  1  0  0  0
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  4 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1766108

>  <PubChem CID>
54584354

>  <Formula>
C29H30ClN5O2

>  <Molecular Weight>
516.042000

>  <IUPAC Name>
7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=CC(=C(C=C3N=C2)Cl)C(=O)NC4=NC=NC=C4)OCCC5CCCCN5)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=CC(=C(C=C3N=C2)Cl)C(=O)NC4=NC=NC=C4)OCC[C@H]5CCCCN5)C

>  <InChI Std. ID>
InChI=1S/C29H30ClN5O2/c1-18-11-19(2)13-20(12-18)24-16-33-26-15-25(30)22(29(36)35-27-6-9-31-17-34-27)14-23(26)28(24)37-10-7-21-5-3-4-8-32-21/h6,9,11-17,21,32H,3-5,7-8,10H2,1-2H3,(H,31,34,35,36)/t21-/m1/s1

>  <InChI Key>
BMJFEESLJOXGMQ-OAQYLSRUSA-N

