
 CHEMBL55629

 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.9817   -5.6511    2.3639 C   0  0  0  0  0
    0.3458   -6.0779    2.8941 C   0  0  0  0  0
    0.6713   -6.1609    4.1895 C   0  0  0  0  0
    1.9524   -6.4358    4.5666 N   0  0  0  0  0
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    3.7769   -6.1634    1.3924 C   0  0  0  0  0
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    3.4389   -3.5427    1.4449 C   0  0  0  0  0
    2.7703   -3.0645    0.2123 N   0  0  0  0  0
    1.9534   -1.8567    0.5371 C   0  0  0  0  0
    1.0090   -1.3679   -0.6019 C   0  0  0  0  0
    0.1300   -2.4738   -1.0576 N   0  0  0  0  0
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   -2.7294    0.4747    1.7757 C   0  0  0  0  0
   -3.2316    1.7263    1.9299 F   0  0  0  0  0
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   -1.4157    0.5338    2.0818 F   0  0  0  0  0
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   -1.7197   -5.5292    3.1640 H   0  0  0  0  0
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    6.2939   -5.4409    2.2471 H   0  0  0  0  0
    6.0880   -3.6452    2.2670 H   0  0  0  0  0
    5.6588   -3.6510   -0.2072 H   0  0  0  0  0
    5.8852   -5.4503   -0.2378 H   0  0  0  0  0
    4.0454   -2.7059    1.8189 H   0  0  0  0  0
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    2.6283   -1.0330    0.7985 H   0  0  0  0  0
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   -3.8021   -0.7735    0.3944 H   0  0  0  0  0
   -3.3171    0.8273   -0.2385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL55629

>  <PubChem CID>
44298746

>  <Formula>
C22H27F3N4O3

>  <Molecular Weight>
452.478000

>  <IUPAC Name>
5-methyl-3-[[1-[[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]methyl]cyclopropyl]methyl]-1H-pyrimidine-2,4-dione

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CNC(=O)N(C1=O)CC2(CC2)CN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F

>  <Isomeric SMILES>
CC1=CNC(=O)N(C1=O)CC2(CC2)CN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H27F3N4O3/c1-16-12-26-20(31)29(19(16)30)14-21(6-7-21)13-27-8-10-28(11-9-27)17-4-2-3-5-18(17)32-15-22(23,24)25/h2-5,12H,6-11,13-15H2,1H3,(H,26,31)

>  <InChI Key>
ALXPTLNJYZORDB-UHFFFAOYSA-N

