
 CHEMBL225622

 56 60  0  0  0  0  0  0  0  0999 V2000
   -1.1960    2.2313    2.1549 C   0  0  0  0  0
   -2.4891    1.4345    2.2872 C   0  0  0  0  0
   -2.4559    0.1660    1.4375 C   0  0  0  0  0
   -1.2224   -0.7041    1.7023 C   0  0  0  0  0
    0.0762    0.1127    1.6410 C   0  0  0  0  0
    0.0211    1.3781    2.4958 C   0  0  0  0  0
   -1.3394   -1.4116    2.9676 N   0  0  0  0  0
   -0.7903   -2.6604    3.1689 C   0  0  0  0  0
   -0.2509   -3.3103    2.2792 O   0  0  0  0  0
   -0.8991   -3.1391    4.5597 C   0  0  0  0  0
   -1.3578   -2.3342    5.5380 N   0  0  0  0  0
   -1.2220   -3.0357    6.6941 N   0  0  0  0  0
   -0.8648   -4.3542    6.4302 C   0  0  0  0  0
   -0.5675   -4.4135    5.0763 C   0  0  0  0  0
   -0.0432   -5.6320    4.3922 C   0  0  0  0  0
    1.3241   -6.0909    4.9234 C   0  0  0  0  0
    1.5943   -5.8954    6.4256 C   0  0  0  0  0
    0.4447   -6.2586    7.3426 C   0  0  0  0  0
   -0.7364   -5.4781    7.3638 C   0  0  0  0  0
   -1.7946   -5.8403    8.2077 C   0  0  0  0  0
   -1.6733   -6.9473    9.0512 C   0  0  0  0  0
   -0.4994   -7.6982    9.0480 C   0  0  0  0  0
    0.5553   -7.3626    8.2001 C   0  0  0  0  0
   -0.3513   -9.0555   10.0950 Cl  0  0  0  0  0
   -1.2800   -2.3521    7.9493 C   0  0  0  0  0
   -2.0534   -1.1914    8.1444 C   0  0  0  0  0
   -1.9965   -0.5068    9.3688 C   0  0  0  0  0
   -1.1819   -0.9687   10.3977 C   0  0  0  0  0
   -0.4208   -2.1169   10.2250 C   0  0  0  0  0
   -0.4645   -2.8016    9.0075 C   0  0  0  0  0
   -1.1122   -0.1144   11.8882 Cl  0  0  0  0  0
   -3.1956   -0.5629    7.0027 Cl  0  0  0  0  0
   -1.1023    2.6085    1.1287 H   0  0  0  0  0
   -1.2317    3.1061    2.8137 H   0  0  0  0  0
   -3.3366    2.0574    1.9788 H   0  0  0  0  0
   -2.6539    1.1736    3.3394 H   0  0  0  0  0
   -3.3725   -0.4114    1.6076 H   0  0  0  0  0
   -2.4577    0.4569    0.3789 H   0  0  0  0  0
   -1.1753   -1.4658    0.9141 H   0  0  0  0  0
    0.9322   -0.4981    1.9518 H   0  0  0  0  0
    0.2592    0.4044    0.5987 H   0  0  0  0  0
   -0.0058    1.1076    3.5582 H   0  0  0  0  0
    0.9340    1.9643    2.3401 H   0  0  0  0  0
   -1.6606   -0.9375    3.8093 H   0  0  0  0  0
   -0.7688   -6.4444    4.5361 H   0  0  0  0  0
    0.0248   -5.4960    3.3093 H   0  0  0  0  0
    1.4451   -7.1523    4.6717 H   0  0  0  0  0
    2.1127   -5.5596    4.3744 H   0  0  0  0  0
    2.4862   -6.4757    6.6945 H   0  0  0  0  0
    1.8744   -4.8508    6.6199 H   0  0  0  0  0
   -2.7277   -5.2811    8.2015 H   0  0  0  0  0
   -2.5005   -7.2251    9.6995 H   0  0  0  0  0
    1.4622   -7.9629    8.2060 H   0  0  0  0  0
   -2.5965    0.3877    9.5211 H   0  0  0  0  0
    0.2261   -2.4764   11.0223 H   0  0  0  0  0
    0.2013   -3.6537    8.9007 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL225622

>  <PubChem CID>
11583984

>  <Formula>
C25H24Cl3N3O

>  <Molecular Weight>
488.837000

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

>  <XlogP>
7.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCC(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1CCC(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H24Cl3N3O/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/h9-14,18H,1-8H2,(H,29,32)

>  <InChI Key>
ADAVAHIZKNKQSU-UHFFFAOYSA-N

