
 CHEMBL225415

 55 59  0  0  0  0  0  0  0  0999 V2000
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    8.4025    0.9235   -0.4100 N   0  0  0  0  0
    7.0904    1.1650   -0.1640 N   0  0  0  0  0
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    7.3983    3.5980    0.2555 C   0  0  0  0  0
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    5.4165    6.1750    2.5984 Cl  0  0  0  0  0
    8.6917    3.8121   -0.8781 Cl  0  0  0  0  0
    9.8010   -0.9933   -1.0237 C   0  0  0  0  0
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    0.0768    0.5423   -0.4799 H   0  0  0  0  0
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    0.2147   -1.1005   -1.1517 H   0  0  0  0  0
    2.3886   -2.1177    0.7239 H   0  0  0  0  0
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    2.0489    1.4920   -1.5943 H   0  0  0  0  0
    6.1533   -2.3080   -2.0289 H   0  0  0  0  0
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    4.3707    3.5244    2.6968 H   0  0  0  0  0
    5.0777    1.4723    1.6025 H   0  0  0  0  0
   10.5638    0.8920   -0.7332 H   0  0  0  0  0
   12.2351    0.6609   -3.0012 H   0  0  0  0  0
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   14.5548    0.0472   -3.3860 H   0  0  0  0  0
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   12.7503    1.4070   -0.2362 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  2  3  2  0  0  0
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  3 35  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
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  7 37  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL225415

>  <PubChem CID>
11641063

>  <Formula>
C24H24Cl2N4O

>  <Molecular Weight>
455.383000

>  <IUPAC Name>
1-(2,4-dichlorophenyl)-8-methyl-N-pyrrolidin-1-yl-5,6-dihydro-4H-benzo[2,3]cyclohepta[2,4-b]pyrazole-3-carboxamide

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C3=C(CCC2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCC5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C3=C(CCC2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCC5

>  <InChI Std. ID>
InChI=1S/C24H24Cl2N4O/c1-15-7-9-18-16(13-15)5-4-6-19-22(24(31)28-29-11-2-3-12-29)27-30(23(18)19)21-10-8-17(25)14-20(21)26/h7-10,13-14H,2-6,11-12H2,1H3,(H,28,31)

>  <InChI Key>
AGUIPKPCEPDNQT-UHFFFAOYSA-N

