
 CHEMBL3728246

 60 64  0  0  0  0  0  0  0  0999 V2000
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   -3.1691   -0.5892   -3.4197 N   0  0  0  0  0
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   -1.4944    1.5582   -4.7327 Cl  0  0  0  0  0
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   -2.3625    0.9114    1.4404 H   0  0  0  0  0
   -2.8867    0.6047    3.9227 H   0  0  0  0  0
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   -5.2308    0.2120   -1.8658 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
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  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3728246

>  <PubChem CID>
71178914

>  <Formula>
C25H21Cl2FN6O4S

>  <Molecular Weight>
591.439000

>  <IUPAC Name>
N-[7-(2,5-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylformamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCC1C2=CC=C(C=C2)F)C(=O)C3=C(N4C(=C(C=N4)S(=O)(=O)NC=O)N=C3)NC5=C(C=CC(=C5)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=C(C=C2)F)C(=O)C3=C(N4C(=C(C=N4)S(=O)(=O)NC=O)N=C3)NC5=C(C=CC(=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H21Cl2FN6O4S/c26-17-3-6-20(27)21(11-17)32-23-19(12-29-24-22(13-30-34(23)24)39(37,38)31-14-35)25(36)33-9-7-16(8-10-33)15-1-4-18(28)5-2-15/h1-6,11-14,16,32H,7-10H2,(H,31,35)

>  <InChI Key>
CQNHXQBRYSMGBC-UHFFFAOYSA-N

