
 CHEMBL497238

 56 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL497238

>  <PubChem CID>
44186482

>  <Formula>
C26H24N6

>  <Molecular Weight>
420.520000

>  <IUPAC Name>
6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCN1C2=NN=C(C3=CC=CC=C32)CC4=CC=CC=C4)C5=NC=C(C=C5)C#N

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)CC4=CC=CC=C4)C5=NC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1

>  <InChI Key>
AOYORYCIQQUHIQ-IBGZPJMESA-N

