
 CHEMBL3128187

 57 60  0  0  0  0  0  0  0  0999 V2000
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    1.4890   -0.4584    1.4958 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 26  1  0  0  0
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  2 34  1  0  0  0
  3  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3128187

>  <PubChem CID>
76314766

>  <Formula>
C23H27N5O2

>  <Molecular Weight>
405.502000

>  <IUPAC Name>
(2S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-pyrazol-1-ylpropanamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(=O)NC1=CC=C(C=C1)CC2CCC(N2)C(C3=CN=CC=C3)O)N4C=CC=N4

>  <Isomeric SMILES>
C[C@@H](C(=O)NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CN=CC=C3)O)N4C=CC=N4

>  <InChI Std. ID>
InChI=1S/C23H27N5O2/c1-16(28-13-3-12-25-28)23(30)27-19-7-5-17(6-8-19)14-20-9-10-21(26-20)22(29)18-4-2-11-24-15-18/h2-8,11-13,15-16,20-22,26,29H,9-10,14H2,1H3,(H,27,30)/t16-,20-,21+,22+/m0/s1

>  <InChI Key>
BCNXERGQHXCNKJ-FBEWHJACSA-N

