
 CHEMBL3629598

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.1564   -6.6486   -4.0348 C   0  0  0  0  0
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    3.0803  -11.4443   -7.5496 C   0  0  0  0  0
    2.8495  -12.3624   -8.2204 N   0  0  0  0  0
    4.9245   -6.6696   -7.2503 Cl  0  0  0  0  0
    0.1837   -6.1819   -3.8498 H   0  0  0  0  0
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   -3.2106   -6.0700   -1.3406 H   0  0  0  0  0
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    3.1008   -9.2468   -3.5035 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
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  3  4  1  0  0  0
  3 24  1  0  0  0
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  9 10  1  0  0  0
  9 38  1  0  0  0
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 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3629598

>  <PubChem CID>
122194421

>  <Formula>
C22H24ClN5O4S

>  <Molecular Weight>
489.975000

>  <IUPAC Name>
3-chloro-4-[[6-[(9-cyclopropylsulfonyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3COCC(C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)Cl

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CC3COCC(C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C22H24ClN5O4S/c1-13-21(27-20-5-2-14(9-24)6-19(20)23)25-12-26-22(13)32-17-7-15-10-31-11-16(8-17)28(15)33(29,30)18-3-4-18/h2,5-6,12,15-18H,3-4,7-8,10-11H2,1H3,(H,25,26,27)

>  <InChI Key>
JWHKXNLBDHGTSF-UHFFFAOYSA-N

