
 CHEMBL3235265

 57 60  0  0  0  0  0  0  0  0999 V2000
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    3.3146    1.7217   -2.3715 H   0  0  0  0  0
    1.6696    1.1365   -2.4964 H   0  0  0  0  0
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  1  2  1  0  0  0
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  2 35  1  0  0  0
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  3 37  1  0  0  0
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  5 40  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3235265

>  <PubChem CID>
90654338

>  <Formula>
C25H26N4O2

>  <Molecular Weight>
414.509000

>  <IUPAC Name>
[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C#CC4=CC(=CC=C4)CO

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C#CC4=CC(=CC=C4)CO

>  <InChI Std. ID>
InChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1

>  <InChI Key>
AEIYXQGHBFFFPX-CTNGQTDRSA-N

