
 CHEMBL1084736

 56 60  0  0  0  0  0  0  0  0999 V2000
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    3.8620    4.1351    1.7627 C   0  0  0  0  0
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    0.3771    0.9574   -0.1641 H   0  0  0  0  0
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    1.0052    0.3762   -1.7043 H   0  0  0  0  0
    2.1947   -0.1302    1.0946 H   0  0  0  0  0
    2.2391   -2.1856   -0.2852 H   0  0  0  0  0
    3.8587   -1.5954    0.0799 H   0  0  0  0  0
    5.1946   -0.4260   -1.6559 H   0  0  0  0  0
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  4  5  1  0  0  0
  4 26  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084736

>  <PubChem CID>
46891298

>  <Formula>
C27H23N5O

>  <Molecular Weight>
433.515000

>  <IUPAC Name>
4-[4-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C27H23N5O/c1-19-18-31(27(33)22-7-3-2-4-8-22)15-16-32(19)26-24-10-6-5-9-23(24)25(29-30-26)21-13-11-20(17-28)12-14-21/h2-14,19H,15-16,18H2,1H3/t19-/m1/s1

>  <InChI Key>
BNHNNXHEHWISKR-LJQANCHMSA-N

