
 CHEMBL1644176

 61 65  0  0  0  0  0  0  0  0999 V2000
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    2.4780   -7.4188    6.1063 O   0  0  0  0  0
    0.6333   -7.1298    7.4682 N   0  0  0  0  0
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   -0.0374    0.0223    0.1003 H   0  0  0  0  0
   -2.6880   -0.3552    0.2332 H   0  0  0  0  0
   -1.8201    0.0672   -1.2318 H   0  0  0  0  0
   -2.8056   -2.7008   -0.4671 H   0  0  0  0  0
   -3.4060   -1.6477   -1.7450 H   0  0  0  0  0
   -0.8750   -2.3979    4.7344 H   0  0  0  0  0
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    0.8050   -9.0291   11.3387 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 42  1  0  0  0
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  4  5  1  0  0  0
  4  7  1  0  0  0
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  5  6  1  0  0  0
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  5 46  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1644176

>  <PubChem CID>
10255803

>  <Formula>
C25H24F3N7O2

>  <Molecular Weight>
511.509000

>  <IUPAC Name>
4-[[5-cyclohexyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC(CC1)C2=C(C=NN2C3=CC=C(C=C3)OC(F)(F)F)CC4=CC=C(C=C4)C(=O)NC5=NNN=N5

>  <Isomeric SMILES>
C1CCC(CC1)C2=C(C=NN2C3=CC=C(C=C3)OC(F)(F)F)CC4=CC=C(C=C4)C(=O)NC5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H24F3N7O2/c26-25(27,28)37-21-12-10-20(11-13-21)35-22(17-4-2-1-3-5-17)19(15-29-35)14-16-6-8-18(9-7-16)23(36)30-24-31-33-34-32-24/h6-13,15,17H,1-5,14H2,(H2,30,31,32,33,34,36)

>  <InChI Key>
ATAZDKCXHQDNAJ-UHFFFAOYSA-N

