
 CHEMBL1082386

 53 57  0  0  0  0  0  0  0  0999 V2000
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    1.7458    1.8030    3.3128 N   0  0  0  0  0
    3.0024    1.6059    3.7732 C   0  0  0  0  0
    3.9792    0.9860    2.9582 C   0  0  0  0  0
    5.3471    0.8240    3.3141 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1082386

>  <PubChem CID>
46891103

>  <Formula>
C26H21N5O

>  <Molecular Weight>
419.488000

>  <IUPAC Name>
3-[4-(4-benzoylpiperazin-1-yl)phthalazin-1-yl]benzonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=CC(=C4)C#N)C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=CC(=C4)C#N)C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H21N5O/c27-18-19-7-6-10-21(17-19)24-22-11-4-5-12-23(22)25(29-28-24)30-13-15-31(16-14-30)26(32)20-8-2-1-3-9-20/h1-12,17H,13-16H2

>  <InChI Key>
AMQWUBPMEUNWCK-UHFFFAOYSA-N

