
 CHEMBL3798941

 71 74  0  0  0  0  0  0  0  0999 V2000
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    1.2214    4.2199   -0.9556 C   0  0  0  0  0
    1.3305    5.4287   -0.3439 F   0  0  0  0  0
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    2.3153   -1.2098   -0.1639 H   0  0  0  0  0
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    3.1854   -9.5392   -3.0438 H   0  0  0  0  0
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   -0.8751   -7.2925   -1.2617 H   0  0  0  0  0
    0.3987   -7.9451   -0.2491 H   0  0  0  0  0
    4.5868  -11.5402    0.1988 H   0  0  0  0  0
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    2.2214    3.5550   -3.0295 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
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 40 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3798941

>  <PubChem CID>
127046190

>  <Formula>
C26H31Cl2F3N6O3

>  <Molecular Weight>
603.468000

>  <IUPAC Name>
[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-3-ylmethanone;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CNCC1C(=O)N2CCC3(C2)CCN(CC3)C4=NC=CC(=N4)NCC5=C(C=C(C=C5)Cl)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CNCC1C(=O)N2CCC3(C2)CCN(CC3)C4=NC=CC(=N4)NCC5=C(C=C(C=C5)Cl)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C24H30Cl2N6O.C2HF3O2/c25-19-2-1-17(20(26)13-19)15-29-21-4-9-28-23(30-21)31-10-5-24(6-11-31)7-12-32(16-24)22(33)18-3-8-27-14-18;3-2(4,5)1(6)7/h1-2,4,9,13,18,27H,3,5-8,10-12,14-16H2,(H,28,29,30);(H,6,7)

>  <InChI Key>
DAGYVHTXPPVTTM-UHFFFAOYSA-N

