
 CHEMBL3731775

 72 78  0  0  0  0  0  0  0  0999 V2000
    2.3953   -0.1040   -2.0274 C   0  0  0  0  0
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    4.0730    2.6054    1.4462 H   0  0  0  0  0
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    3.8177   -1.8988   -0.5984 H   0  0  0  0  0
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    5.9577   11.1699   -1.3263 H   0  0  0  0  0
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   -0.9686    7.1160   -0.4992 H   0  0  0  0  0
   -2.9425    7.0958    0.9098 H   0  0  0  0  0
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    0.5050    7.9181    3.3690 H   0  0  0  0  0
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    1.1420    7.7350    1.0378 H   0  0  0  0  0
    1.8212    6.3673    1.9492 H   0  0  0  0  0
   -2.5272    6.3401    4.5532 H   0  0  0  0  0
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   -2.6163   10.3480    1.3127 H   0  0  0  0  0
   -1.1916   10.8549    2.2824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3731775

>  <PubChem CID>
90315919

>  <Formula>
C30H29ClN6O5S

>  <Molecular Weight>
621.109000

>  <IUPAC Name>
N-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C4CC4)C(=O)N5CCC6(CC5)C7=CC=CC=C7CO6

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C4CC4)C(=O)N5CCC6(CC5)C7=CC=CC=C7CO6

>  <InChI Std. ID>
InChI=1S/C30H29ClN6O5S/c1-18-14-21(31)8-9-24(18)34-26-22(15-32-27-25(16-33-37(26)27)43(40,41)35-28(38)19-6-7-19)29(39)36-12-10-30(11-13-36)23-5-3-2-4-20(23)17-42-30/h2-5,8-9,14-16,19,34H,6-7,10-13,17H2,1H3,(H,35,38)

>  <InChI Key>
DQQQPEZKICVZRY-UHFFFAOYSA-N

