
 CHEMBL2437432

 70 75  0  0  0  0  0  0  0  0999 V2000
   -0.4555   -0.1176    2.8044 C   0  0  0  0  0
   -1.2275   -0.7824    1.6643 C   0  0  0  0  0
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   -0.6032    0.8776   -0.3591 H   0  0  0  0  0
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    3.9999   -0.1099    0.8850 H   0  0  0  0  0
    5.3257    0.1167    2.8345 H   0  0  0  0  0
    6.1636    1.0571    1.6506 H   0  0  0  0  0
    6.1748    2.7187    3.0947 H   0  0  0  0  0
    4.1965    4.2534    3.0856 H   0  0  0  0  0
    4.6362    3.6231    1.5083 H   0  0  0  0  0
    2.3121    2.7888    3.2778 H   0  0  0  0  0
    2.2588    3.4234    1.6334 H   0  0  0  0  0
    2.9000    1.2303    8.4370 H   0  0  0  0  0
    2.0280   -1.5322    5.2945 H   0  0  0  0  0
    3.4641   -0.3053    3.7275 H   0  0  0  0  0
    3.0505    3.9614   10.6770 H   0  0  0  0  0
    4.7326    5.8088   10.9595 H   0  0  0  0  0
    6.3603    6.1025    9.0626 H   0  0  0  0  0
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2437432

>  <PubChem CID>
72375119

>  <Formula>
C28H31FN8O2

>  <Molecular Weight>
530.608000

>  <IUPAC Name>
1-[1-[1-[(2-aminopyridin-4-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrimidin-2-ylbenzimidazol-2-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCC1C(=O)N2CCC(CC2)N3C4=C(C=C(C=C4)F)N(C3=O)C5=NC=CC=N5)CC6=CC(=NC=C6)N

>  <Isomeric SMILES>
C1CN(CCC1C(=O)N2CCC(CC2)N3C4=C(C=C(C=C4)F)N(C3=O)C5=NC=CC=N5)CC6=CC(=NC=C6)N

>  <InChI Std. ID>
InChI=1S/C28H31FN8O2/c29-21-2-3-23-24(17-21)37(27-32-9-1-10-33-27)28(39)36(23)22-7-14-35(15-8-22)26(38)20-5-12-34(13-6-20)18-19-4-11-31-25(30)16-19/h1-4,9-11,16-17,20,22H,5-8,12-15,18H2,(H2,30,31)

>  <InChI Key>
ASYPSYLJDLVBFQ-UHFFFAOYSA-N

