
 CHEMBL81486

 60 63  0  0  0  0  0  0  0  0999 V2000
    5.7698    1.4986   -6.7208 C   0  0  0  0  0
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    7.2138    2.9144   -0.5865 C   0  0  0  0  0
    7.8266    2.8165    0.7578 N   0  0  0  0  0
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    9.4123   -2.0478   -0.2599 C   0  0  0  0  0
    9.3998   -4.7515   -0.2940 Cl  0  0  0  0  0
   10.8277    0.5259   -2.4676 O   0  0  0  0  0
   10.7070    0.6434   -3.8849 C   0  0  0  0  0
    6.6943    1.0868   -7.1327 H   0  0  0  0  0
    5.7391    2.5750   -6.9252 H   0  0  0  0  0
    4.9100    1.0226   -7.2001 H   0  0  0  0  0
    5.6073    0.2547   -1.5874 H   0  0  0  0  0
    4.7000   -1.7826   -1.5647 H   0  0  0  0  0
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    7.7678   -4.5938   -4.2688 H   0  0  0  0  0
    7.3900   -2.2381   -4.9198 H   0  0  0  0  0
    5.2333    3.8040   -2.5058 H   0  0  0  0  0
    5.2409    2.0778   -0.1033 H   0  0  0  0  0
    5.2923    3.8355   -0.1529 H   0  0  0  0  0
    7.5616    3.8453   -1.0544 H   0  0  0  0  0
    7.5645    2.1053   -1.2338 H   0  0  0  0  0
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    9.8085    0.1471   -4.2689 H   0  0  0  0  0
   11.6062    0.2589   -4.3763 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL81486

>  <PubChem CID>
10928520

>  <Formula>
C24H28ClN5O2

>  <Molecular Weight>
453.971000

>  <IUPAC Name>
4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]-2-methyl-6-phenylpyridazin-3-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=O)C(=CC(=N1)C2=CC=CC=C2)NCCN3CCN(CC3)C4=C(C=CC(=C4)Cl)OC

>  <Isomeric SMILES>
CN1C(=O)C(=CC(=N1)C2=CC=CC=C2)NCCN3CCN(CC3)C4=C(C=CC(=C4)Cl)OC

>  <InChI Std. ID>
InChI=1S/C24H28ClN5O2/c1-28-24(31)21(17-20(27-28)18-6-4-3-5-7-18)26-10-11-29-12-14-30(15-13-29)22-16-19(25)8-9-23(22)32-2/h3-9,16-17,26H,10-15H2,1-2H3

>  <InChI Key>
BJGCUGXZSIBUBN-UHFFFAOYSA-N

