
 CHEMBL3920191

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.1713   -0.5191    0.3781 C   0  0  0  0  0
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    6.7113    5.6354    1.1196 O   0  0  0  0  0
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    0.7000    0.2582    0.9912 H   0  0  0  0  0
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    2.9628    3.7734   -0.7218 H   0  0  0  0  0
    7.2644    7.5089    1.7344 H   0  0  0  0  0
    8.6053    6.4923    1.1629 H   0  0  0  0  0
    7.8478    6.1929    2.7702 H   0  0  0  0  0
    4.2761   -4.0810   -2.3677 H   0  0  0  0  0
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   -0.7164   -7.1385   -7.3813 H   0  0  0  0  0
   -0.6124   -6.6939   -4.9646 H   0  0  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 18  1  0  0  0
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  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3920191

>  <PubChem CID>
59191623

>  <Formula>
C25H28N6O2

>  <Molecular Weight>
444.539000

>  <IUPAC Name>
methyl 5-[(2R)-4-(1-benzyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(N=C2)C(=O)OC)C3=NN=C(C4=C3CCC4)CC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(N=C2)C(=O)OC)C3=NN=C(C4=C3CCC4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H28N6O2/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(32)33-2)24-20-10-6-9-19(20)21(28-29-24)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,17H,6,9-13,16H2,1-2H3/t17-/m1/s1

>  <InChI Key>
AUJCBNXMODHUDL-QGZVFWFLSA-N

