
 CHEMBL224114

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.3522   -4.2578    1.6390 C   0  0  0  0  0
    3.5950   -3.7005    1.0114 C   0  0  0  0  0
    4.4762   -4.5318    0.3123 C   0  0  0  0  0
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    3.9220   -2.3516    1.1624 C   0  0  0  0  0
    7.1961   -2.2164   -0.6477 N   0  0  0  0  0
    7.6642   -0.9159   -0.7076 C   0  0  0  0  0
    7.0690    0.0790   -0.3136 O   0  0  0  0  0
    9.0003   -0.8098   -1.3330 C   0  0  0  0  0
    9.7378   -1.9036   -1.6032 N   0  0  0  0  0
   10.9200   -1.4360   -2.0844 N   0  0  0  0  0
   10.8607   -0.0671   -2.3113 C   0  0  0  0  0
    9.6718    0.3704   -1.7485 C   0  0  0  0  0
    9.2266    1.7964   -1.7336 C   0  0  0  0  0
   10.1866    2.7503   -1.0090 C   0  0  0  0  0
   11.6916    2.4641   -1.1232 C   0  0  0  0  0
   12.1819    2.0364   -2.4898 C   0  0  0  0  0
   11.8234    0.7782   -3.0268 C   0  0  0  0  0
   12.3114    0.3950   -4.2844 C   0  0  0  0  0
   13.1649    1.2382   -4.9978 C   0  0  0  0  0
   13.5209    2.4742   -4.4649 C   0  0  0  0  0
   13.0358    2.8766   -3.2208 C   0  0  0  0  0
   14.5652    3.5151   -5.3515 Cl  0  0  0  0  0
   12.0564   -2.2944   -2.1705 C   0  0  0  0  0
   11.9525   -3.6578   -2.4956 C   0  0  0  0  0
   13.1063   -4.4555   -2.5337 C   0  0  0  0  0
   14.3529   -3.9075   -2.2423 C   0  0  0  0  0
   14.4683   -2.5636   -1.9097 C   0  0  0  0  0
   13.3264   -1.7605   -1.8707 C   0  0  0  0  0
   15.7595   -4.8953   -2.2985 Cl  0  0  0  0  0
   10.4874   -4.4358   -2.9913 Cl  0  0  0  0  0
    1.8517   -4.9511    0.9556 H   0  0  0  0  0
    1.6378   -3.4626    1.8786 H   0  0  0  0  0
    2.6048   -4.7844    2.5646 H   0  0  0  0  0
    4.2485   -5.5883    0.1894 H   0  0  0  0  0
    6.3205   -4.6913   -0.7728 H   0  0  0  0  0
    5.3030   -0.7837    0.7660 H   0  0  0  0  0
    3.2665   -1.6821    1.7153 H   0  0  0  0  0
    7.8178   -2.8995   -1.0717 H   0  0  0  0  0
    9.1203    2.1281   -2.7754 H   0  0  0  0  0
    8.2321    1.9095   -1.2942 H   0  0  0  0  0
    9.9870    3.7664   -1.3734 H   0  0  0  0  0
    9.9340    2.7628    0.0597 H   0  0  0  0  0
   12.2356    3.3598   -0.7956 H   0  0  0  0  0
   11.9759    1.6880   -0.3994 H   0  0  0  0  0
   12.0148   -0.5510   -4.7326 H   0  0  0  0  0
   13.5351    0.9310   -5.9726 H   0  0  0  0  0
   13.3236    3.8465   -2.8215 H   0  0  0  0  0
   13.0337   -5.5062   -2.8057 H   0  0  0  0  0
   15.4384   -2.1345   -1.6688 H   0  0  0  0  0
   13.4518   -0.7261   -1.5571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL224114

>  <PubChem CID>
11533349

>  <Formula>
C26H20Cl3N3O

>  <Molecular Weight>
496.816000

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

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H20Cl3N3O/c1-15-5-9-19(10-6-15)30-26(33)24-21-4-2-3-16-13-17(27)7-11-20(16)25(21)32(31-24)23-12-8-18(28)14-22(23)29/h5-14H,2-4H2,1H3,(H,30,33)

>  <InChI Key>
ADAPNBZDCCCWBS-UHFFFAOYSA-N

