
 CHEMBL1084810

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.1099    2.2333    0.5452 C   0  0  0  0  0
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    4.1732   -3.7490   -1.6049 H   0  0  0  0  0
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    3.7630  -10.6287    0.2132 H   0  0  0  0  0
    5.4967  -10.4800    0.5111 H   0  0  0  0  0
    3.2616  -10.5237    2.5979 H   0  0  0  0  0
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  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 21  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
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  6  8  1  0  0  0
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  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084810

>  <PubChem CID>
46890590

>  <Formula>
C25H31FN4O

>  <Molecular Weight>
422.548000

>  <IUPAC Name>
2-[4-[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCCCN2CC3CCCNC3C2)C4=NC5=C(N4)C=CC(=C5C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OCCCN2CC3CCCNC3C2)C4=NC5=C(N4)C=CC(=C5C)F

>  <InChI Std. ID>
InChI=1S/C25H31FN4O/c1-16-13-19(31-12-4-11-30-14-18-5-3-10-27-23(18)15-30)6-7-20(16)25-28-22-9-8-21(26)17(2)24(22)29-25/h6-9,13,18,23,27H,3-5,10-12,14-15H2,1-2H3,(H,28,29)

>  <InChI Key>
VORZMLWIEYTBEN-UHFFFAOYSA-N

