
 CHEMBL3984538

 72 77  0  0  0  0  0  0  0  0999 V2000
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   16.9235   -4.8102    1.6501 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3984538

>  <PubChem CID>
46896692

>  <Formula>
C31H36ClN3O

>  <Molecular Weight>
502.099000

>  <IUPAC Name>
8-chloro-N-[(6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-5,6-dihydro-4H-benzo[2,3]cyclohepta[2,4-b]pyrazole-3-carboxamide

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN2C3=C(CCCC4=C3C=CC(=C4)Cl)C(=N2)C(=O)NCC5CCC6CC5C6(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN2C3=C(CCCC4=C3C=CC(=C4)Cl)C(=N2)C(=O)NCC5CCC6CC5C6(C)C

>  <InChI Std. ID>
InChI=1S/C31H36ClN3O/c1-19-7-9-20(10-8-19)18-35-29-25-14-13-24(32)15-21(25)5-4-6-26(29)28(34-35)30(36)33-17-22-11-12-23-16-27(22)31(23,2)3/h7-10,13-15,22-23,27H,4-6,11-12,16-18H2,1-3H3,(H,33,36)

>  <InChI Key>
AMNQRNUIDTVSRG-UHFFFAOYSA-N

