
 CHEMBL458001

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.8073   -0.4841   -5.6923 C   0  0  0  0  0
    0.7791    0.2773   -4.8283 C   0  0  0  0  0
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  -13.3153    2.7286  -14.1902 C   0  0  0  0  0
  -13.8055    1.9742  -13.1295 C   0  0  0  0  0
  -13.0192    1.7672  -11.9897 C   0  0  0  0  0
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    1.3219   -0.8758   -6.5945 H   0  0  0  0  0
    2.5818    0.2145   -6.0275 H   0  0  0  0  0
    0.3016    1.0488   -5.4435 H   0  0  0  0  0
    1.3124    0.7755   -4.0120 H   0  0  0  0  0
    0.7908   -1.4983   -2.6547 H   0  0  0  0  0
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    1.8868   -3.3077   -3.9001 H   0  0  0  0  0
    0.9276   -2.9906   -5.3389 H   0  0  0  0  0
    2.9502   -1.2082   -4.1645 H   0  0  0  0  0
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   -5.4757    1.0580   -1.5166 H   0  0  0  0  0
   -6.0547   -0.0710   -2.7223 H   0  0  0  0  0
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   -6.4492    5.3716   -3.1510 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 41  1  0  0  0
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  5  6  1  0  0  0
  5 43  1  0  0  0
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  6 45  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL458001

>  <PubChem CID>
44581972

>  <Formula>
C28H26ClN5O2

>  <Molecular Weight>
499.999000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1)C2=C(C(=O)N(N=C2)CC3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)Cl

>  <Isomeric SMILES>
C1CN(CCN1)C2=C(C(=O)N(N=C2)CC3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C28H26ClN5O2/c29-26-25(33-15-13-30-14-16-33)18-31-34(28(26)36)19-20-5-4-8-24(17-20)32-27(35)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,17-18,30H,13-16,19H2,(H,32,35)

>  <InChI Key>
IIGRUZXPSNFKHF-UHFFFAOYSA-N

