
 CHEMBL225377

 50 54  0  0  0  0  0  0  0  0999 V2000
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    0.6000    1.7640    0.7961 C   0  0  0  0  0
    1.4589    0.7492    0.0709 C   0  0  0  0  0
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    3.0759   -1.1175   -1.2642 C   0  0  0  0  0
    3.6325    0.0470   -0.7409 C   0  0  0  0  0
    2.8341    0.9801   -0.0807 C   0  0  0  0  0
    5.3188    0.3401   -0.9157 Cl  0  0  0  0  0
   -0.5521   -0.6603   -0.3188 C   0  0  0  0  0
   -1.5180    0.2834   -0.6358 C   0  0  0  0  0
   -1.2076    1.6676   -1.1036 C   0  0  0  0  0
   -2.7610   -0.3726   -0.4559 C   0  0  0  0  0
   -2.5791   -1.6276   -0.0038 N   0  0  0  0  0
   -1.2340   -1.7941    0.1085 N   0  0  0  0  0
   -0.7128   -2.9664    0.7359 C   0  0  0  0  0
   -1.3209   -4.2278    0.5967 C   0  0  0  0  0
   -0.7774   -5.3433    1.2520 C   0  0  0  0  0
    0.3588   -5.2100    2.0446 C   0  0  0  0  0
    0.9640   -3.9692    2.1991 C   0  0  0  0  0
    0.4285   -2.8514    1.5540 C   0  0  0  0  0
    1.0210   -6.5867    2.8340 Cl  0  0  0  0  0
   -2.6604   -4.5616   -0.4492 Cl  0  0  0  0  0
   -4.1180    0.1663   -0.6954 C   0  0  0  0  0
   -4.2890    1.2820   -1.1736 O   0  0  0  0  0
   -5.1132   -0.7049   -0.2933 N   0  0  0  0  0
   -6.5050   -0.5059   -0.3502 C   0  0  0  0  0
   -7.1085    0.5739   -1.0007 C   0  0  0  0  0
   -8.4997    0.7154   -1.0063 C   0  0  0  0  0
   -9.3005   -0.2195   -0.3569 C   0  0  0  0  0
   -8.7106   -1.3034    0.2885 C   0  0  0  0  0
   -7.3198   -1.4504    0.2848 C   0  0  0  0  0
    0.0807    3.3129   -0.6209 H   0  0  0  0  0
   -1.1401    2.9958    0.5946 H   0  0  0  0  0
    1.2367    2.5121    1.2859 H   0  0  0  0  0
    0.0852    1.2542    1.6220 H   0  0  0  0  0
    1.2851   -2.2605   -1.5617 H   0  0  0  0  0
    3.6982   -1.8344   -1.7938 H   0  0  0  0  0
    3.2838    1.8883    0.3142 H   0  0  0  0  0
   -0.6148    1.5918   -2.0254 H   0  0  0  0  0
   -2.1086    2.2182   -1.3858 H   0  0  0  0  0
   -1.2341   -6.3231    1.1302 H   0  0  0  0  0
    1.8456   -3.8588    2.8267 H   0  0  0  0  0
    0.9017   -1.8910    1.7454 H   0  0  0  0  0
   -4.7627   -1.5626    0.1265 H   0  0  0  0  0
   -6.5258    1.3221   -1.5284 H   0  0  0  0  0
   -8.9523    1.5595   -1.5205 H   0  0  0  0  0
  -10.3810   -0.1029   -0.3565 H   0  0  0  0  0
   -9.3329   -2.0343    0.7981 H   0  0  0  0  0
   -6.8837   -2.3026    0.7994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL225377

>  <PubChem CID>
11627171

>  <Formula>
C25H18Cl3N3O

>  <Molecular Weight>
482.789000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2)Cl)C3=C(C1)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NC5=CC=CC=C5

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2)Cl)C3=C(C1)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H18Cl3N3O/c26-16-9-11-19-15(13-16)5-4-8-20-23(25(32)29-18-6-2-1-3-7-18)30-31(24(19)20)22-12-10-17(27)14-21(22)28/h1-3,6-7,9-14H,4-5,8H2,(H,29,32)

>  <InChI Key>
BWHUBPUDNYRPGD-UHFFFAOYSA-N

