
 CHEMBL1088553

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.9348   10.8711    4.5154 C   0  0  0  0  0
    7.3879   10.8018    3.0616 C   0  0  0  0  0
    8.8565   10.3519    2.8294 C   0  0  0  0  0
    9.1488   10.4336    1.3141 C   0  0  0  0  0
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    9.1433    8.9273    3.3789 C   0  0  0  0  0
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    7.2806    7.0859    3.1221 C   0  0  0  0  0
    7.0110    6.0896    2.2152 N   0  0  0  0  0
    7.9259    6.2039    1.2752 C   0  0  0  0  0
    8.7480    7.2704    1.5355 N   0  0  0  0  0
    8.1001    5.3460    0.0632 C   0  0  0  0  0
    9.3342    4.4323    0.1320 C   0  0  0  0  0
   10.6468    5.1866    0.1148 C   0  0  0  0  0
   11.3240    5.4372    1.3122 C   0  0  0  0  0
   12.4634    6.2461    1.3297 C   0  0  0  0  0
   12.9807    6.8086    0.1537 C   0  0  0  0  0
   12.3183    6.5138   -1.0489 C   0  0  0  0  0
   11.1644    5.7169   -1.0712 C   0  0  0  0  0
   14.1056    7.6589    0.1716 N   0  0  0  0  0
   14.2376    8.5759    1.3341 C   0  0  0  0  0
   15.2431    9.7153    1.0556 C   0  0  0  0  0
   16.6243    9.1639    0.6640 C   0  0  0  0  0
   16.4522    8.1000   -0.3496 C   0  0  0  0  0
   15.2598    7.4352   -0.5198 C   0  0  0  0  0
   15.4872    6.5013   -1.4879 N   0  0  0  0  0
   16.7430    6.5459   -1.9865 N   0  0  0  0  0
   17.3299    7.5181   -1.2788 C   0  0  0  0  0
    5.8903   11.1966    4.5612 H   0  0  0  0  0
    7.5247   11.5918    5.0885 H   0  0  0  0  0
    6.9964    9.8975    5.0086 H   0  0  0  0  0
    7.2445   11.7968    2.6196 H   0  0  0  0  0
    6.7062   10.1340    2.5207 H   0  0  0  0  0
    8.4180    9.8678    0.7267 H   0  0  0  0  0
   10.1474   10.0466    1.0805 H   0  0  0  0  0
    9.1053   11.4702    0.9601 H   0  0  0  0  0
    9.7448   11.2755    4.6190 H   0  0  0  0  0
    9.6421   12.3623    3.2232 H   0  0  0  0  0
   10.8704   11.0915    3.2746 H   0  0  0  0  0
    8.9634    8.8976    4.4609 H   0  0  0  0  0
   10.2145    8.7069    3.2621 H   0  0  0  0  0
    6.6834    7.2027    4.0175 H   0  0  0  0  0
    9.5356    7.5532    0.9645 H   0  0  0  0  0
    8.1443    5.9844   -0.8276 H   0  0  0  0  0
    7.2076    4.7176   -0.0453 H   0  0  0  0  0
    9.3204    3.7463   -0.7246 H   0  0  0  0  0
    9.2837    3.7976    1.0263 H   0  0  0  0  0
   10.9465    5.0361    2.2517 H   0  0  0  0  0
   12.9493    6.4170    2.2863 H   0  0  0  0  0
   12.6690    6.9499   -1.9815 H   0  0  0  0  0
   10.6629    5.5370   -2.0204 H   0  0  0  0  0
   13.2654    9.0308    1.5634 H   0  0  0  0  0
   14.5706    8.0177    2.2182 H   0  0  0  0  0
   15.3353   10.3577    1.9385 H   0  0  0  0  0
   14.8585   10.3397    0.2383 H   0  0  0  0  0
   17.1135    8.7398    1.5498 H   0  0  0  0  0
   17.2601    9.9714    0.2869 H   0  0  0  0  0
   14.8439    5.8090   -1.8509 H   0  0  0  0  0
   18.3700    7.7511   -1.4695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
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 12 13  1  0  0  0
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 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1088553

>  <PubChem CID>
25026058

>  <Formula>
C23H31N5

>  <Molecular Weight>
377.536000

>  <IUPAC Name>
7-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-1,4,5,6-tetrahydropyrazolo[3,4-b]pyridine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)N3CCCC4=C3NN=C4

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)N3CCCC4=C3NN=C4

>  <InChI Std. ID>
InChI=1S/C23H31N5/c1-4-23(2,3)14-19-16-24-21(26-19)12-9-17-7-10-20(11-8-17)28-13-5-6-18-15-25-27-22(18)28/h7-8,10-11,15-16H,4-6,9,12-14H2,1-3H3,(H,24,26)(H,25,27)

>  <InChI Key>
BZQGYQLMMTVEDK-UHFFFAOYSA-N

