
 CHEMBL71793

 87 91  0  0  0  0  0  0  0  0999 V2000
    1.8934   -1.8939    1.7468 C   0  0  0  0  0
    3.4014   -1.7482    1.6299 C   0  0  0  0  0
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    6.0879   -1.0787    1.4496 O   0  0  0  0  0
    5.6700    1.1500    0.8929 N   0  0  0  0  0
    6.9672    1.6329    0.6193 C   0  0  0  0  0
    8.1298    0.9078    0.8623 C   0  0  0  0  0
    9.3761    1.4289    0.4974 C   0  0  0  0  0
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    7.0790    2.9048    0.0441 C   0  0  0  0  0
   10.8127    3.1037   -0.5815 C   0  0  0  0  0
   11.3572    4.3781   -0.7024 C   0  0  0  0  0
   12.6465    4.1655   -1.2138 N   0  0  0  0  0
   13.6386    5.0793   -1.6263 C   0  0  0  0  0
   13.3751    6.2664   -1.7240 O   0  0  0  0  0
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   14.0676    2.2898   -1.4900 N   0  0  0  0  0
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   11.8444    5.6699    1.9004 C   0  0  0  0  0
    9.9978    7.1595    1.4148 C   0  0  0  0  0
    9.6473    7.3775    2.8485 C   0  0  0  0  0
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    9.8553    8.4188    4.7633 C   0  0  0  0  0
   10.2939    8.4021    3.4794 O   0  0  0  0  0
    1.6263   -2.9428    1.9099 H   0  0  0  0  0
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    4.9100    1.7922    0.7097 H   0  0  0  0  0
    8.1105   -0.0744    1.3235 H   0  0  0  0  0
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    8.3575    4.3810   -0.8347 H   0  0  0  0  0
    6.1939    3.5014   -0.1600 H   0  0  0  0  0
   16.0344    2.6443   -2.0166 H   0  0  0  0  0
   14.9880    0.4472   -1.9096 H   0  0  0  0  0
   13.3915    0.2704   -1.2363 H   0  0  0  0  0
   13.1408    1.4733    1.2764 H   0  0  0  0  0
   14.1221    1.2347    3.5199 H   0  0  0  0  0
   16.4112    0.3127    3.7965 H   0  0  0  0  0
   17.7219   -0.3570    1.7853 H   0  0  0  0  0
   18.6691    5.6144   -2.3971 H   0  0  0  0  0
   20.2399    4.3133   -3.8578 H   0  0  0  0  0
   18.8623    3.4849   -4.5957 H   0  0  0  0  0
   19.6126    3.3313   -1.6350 H   0  0  0  0  0
   19.9628    2.1047   -2.8658 H   0  0  0  0  0
   18.2911    2.4443   -2.4196 H   0  0  0  0  0
   17.5141    6.9666   -4.1854 H   0  0  0  0  0
   17.8352    5.7180   -5.3612 H   0  0  0  0  0
   20.0236    7.2569   -3.8518 H   0  0  0  0  0
   19.4365    7.6564   -5.4752 H   0  0  0  0  0
   20.2763    6.1303   -5.2014 H   0  0  0  0  0
    9.8988    5.8879   -0.8551 H   0  0  0  0  0
   11.4865    6.5407   -0.6262 H   0  0  0  0  0
   12.2802    4.6773    1.7432 H   0  0  0  0  0
   11.6693    5.7287    2.9800 H   0  0  0  0  0
   12.5926    6.4228    1.6286 H   0  0  0  0  0
    9.0687    7.2612    0.8387 H   0  0  0  0  0
   10.6703    7.9595    1.0768 H   0  0  0  0  0
    8.1661    5.8975    3.5043 H   0  0  0  0  0
    8.4258    7.2051    5.8992 H   0  0  0  0  0
   10.2903    9.1812    5.3946 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL71793

>  <PubChem CID>
44309585

>  <Formula>
C36H40FN5O5

>  <Molecular Weight>
641.744000

>  <IUPAC Name>
pentan-3-yl 2-[4-(butanoylamino)phenyl]-8-[(2-fluorophenyl)methyl]-3-[[furan-2-ylmethyl(methyl)amino]methyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=CC=CC=C4F)C(=O)OC(CC)CC)CN(C)CC5=CC=CO5

>  <Isomeric SMILES>
CCCC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=CC=CC=C4F)C(=O)OC(CC)CC)CN(C)CC5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C36H40FN5O5/c1-5-11-32(43)38-26-17-15-24(16-18-26)33-31(23-40(4)21-28-13-10-19-46-28)42-34(44)29(35(45)47-27(6-2)7-3)22-41(36(42)39-33)20-25-12-8-9-14-30(25)37/h8-10,12-19,22,27H,5-7,11,20-21,23H2,1-4H3,(H,38,43)

>  <InChI Key>
AJSJTPARXRHMIG-UHFFFAOYSA-N

