
 CHEMBL1082296

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.2794    2.2499   -0.9873 C   0  0  0  0  0
    3.0838    0.8672   -0.4231 C   0  0  0  0  0
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    4.7370   -3.5982   -0.4410 C   0  0  0  0  0
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    3.9721   -7.4667   -2.3277 C   0  0  0  0  0
    0.7760    1.4118    0.4411 C   0  0  0  0  0
    0.8312    2.7223    0.5916 N   0  0  0  0  0
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   -0.9508    4.4590    0.9629 C   0  0  0  0  0
   -0.0469    5.6485    1.0460 C   0  0  0  0  0
   -2.8702    5.8015    1.3349 F   0  0  0  0  0
    2.4604    2.5093   -1.6656 H   0  0  0  0  0
    4.2069    2.3178   -1.5666 H   0  0  0  0  0
    3.3458    2.9861   -0.1805 H   0  0  0  0  0
    0.9513   -1.1332    1.3466 H   0  0  0  0  0
    2.7475   -2.7310    1.0310 H   0  0  0  0  0
    5.0323    0.2045   -1.1081 H   0  0  0  0  0
    3.7632   -3.7391   -0.9241 H   0  0  0  0  0
    4.7121   -4.0252    0.5684 H   0  0  0  0  0
    6.7872   -4.1693   -0.7522 H   0  0  0  0  0
    5.9480   -3.7479   -2.2205 H   0  0  0  0  0
    5.5434   -6.2710   -0.5344 H   0  0  0  0  0
    6.3775   -6.1934   -2.0854 H   0  0  0  0  0
    5.1322   -5.3962   -4.0410 H   0  0  0  0  0
    3.7954   -4.3731   -3.4542 H   0  0  0  0  0
    2.1770   -6.1460   -3.8044 H   0  0  0  0  0
    2.6651   -5.2351   -6.0360 H   0  0  0  0  0
    4.0850   -6.2721   -6.1948 H   0  0  0  0  0
    1.1678   -7.1593   -5.9537 H   0  0  0  0  0
    2.2256   -7.3654   -7.3476 H   0  0  0  0  0
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   -4.2755    3.6687    1.1733 H   0  0  0  0  0
   -0.6080    6.5871    1.0893 H   0  0  0  0  0
    0.6020    5.6894    0.1650 H   0  0  0  0  0
    0.5773    5.5813    1.9426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
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 26 27  2  0  0  0
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 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1082296

>  <PubChem CID>
46890592

>  <Formula>
C25H31FN4O

>  <Molecular Weight>
422.548000

>  <IUPAC Name>
2-[4-[3-[(4aR,7aR)-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)OCCCN2C[C@H]3CCCN[C@H]3C2)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)/t18-,23+/m1/s1

>  <InChI Key>
VORZMLWIEYTBEN-JPYJTQIMSA-N

