
 CHEMBL75642

 48 52  0  0  0  0  0  0  0  0999 V2000
    5.9907   -3.2337    0.4518 C   0  0  0  0  0
    5.6120   -2.2708   -0.5755 N   0  0  0  0  0
    6.6841   -2.0672   -1.5500 C   0  0  0  0  0
    5.9541   -1.3680   -2.6764 C   0  0  0  0  0
    4.6316   -2.1124   -2.7486 C   0  0  0  0  0
    4.4097   -2.6805   -1.3360 C   0  0  0  0  0
    3.1361   -2.1329   -0.6654 C   0  0  0  0  0
    1.8631   -2.5382   -1.3516 C   0  0  0  0  0
    1.3757   -3.8248   -1.4806 C   0  0  0  0  0
    0.1780   -3.7694   -2.1397 N   0  0  0  0  0
   -0.1461   -2.4646   -2.4280 C   0  0  0  0  0
    0.9009   -1.6696   -1.9654 C   0  0  0  0  0
    0.8141   -0.2706   -2.1450 C   0  0  0  0  0
   -0.3176    0.2854   -2.7644 C   0  0  0  0  0
   -1.3595   -0.5464   -3.1944 C   0  0  0  0  0
   -1.2835   -1.9363   -3.0464 C   0  0  0  0  0
   -0.4331    1.6964   -2.9107 N   0  0  0  0  0
   -1.6193    2.4024   -2.8959 C   0  0  0  0  0
   -1.4436    3.7020   -2.9519 N   0  0  0  0  0
   -0.0919    3.8692   -3.0587 C   0  0  0  0  0
    0.5758    2.6428   -3.0688 C   0  0  0  0  0
    1.9638    2.5671   -3.2754 C   0  0  0  0  0
    2.6709    3.7701   -3.4038 C   0  0  0  0  0
    2.0192    5.0059   -3.3439 C   0  0  0  0  0
    0.6308    5.0665   -3.1767 C   0  0  0  0  0
    2.7722    6.2181   -3.4734 C   0  0  0  0  0
    3.3894    7.1967   -3.5795 N   0  0  0  0  0
    5.1883   -3.3551    1.1868 H   0  0  0  0  0
    6.8705   -2.8787    0.9999 H   0  0  0  0  0
    6.2237   -4.2192    0.0327 H   0  0  0  0  0
    7.1053   -3.0170   -1.9027 H   0  0  0  0  0
    7.4910   -1.4476   -1.1469 H   0  0  0  0  0
    5.7757   -0.3151   -2.4246 H   0  0  0  0  0
    6.5034   -1.4049   -3.6216 H   0  0  0  0  0
    3.8333   -1.4532   -3.1016 H   0  0  0  0  0
    4.7212   -2.9413   -3.4621 H   0  0  0  0  0
    4.3518   -3.7751   -1.4155 H   0  0  0  0  0
    3.1954   -1.0388   -0.6047 H   0  0  0  0  0
    3.0813   -2.4897    0.3715 H   0  0  0  0  0
    1.7774   -4.7739   -1.1507 H   0  0  0  0  0
   -0.4022   -4.5667   -2.3612 H   0  0  0  0  0
    1.6015    0.3493   -1.7312 H   0  0  0  0  0
   -2.2405   -0.1446   -3.6905 H   0  0  0  0  0
   -2.0874   -2.5764   -3.3967 H   0  0  0  0  0
   -2.5818    1.9221   -2.7816 H   0  0  0  0  0
    2.4862    1.6194   -3.3612 H   0  0  0  0  0
    3.7488    3.7297   -3.5618 H   0  0  0  0  0
    0.1002    6.0136   -3.1525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 48  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL75642

>  <PubChem CID>
9950538

>  <Formula>
C22H21N5

>  <Molecular Weight>
355.445000

>  <IUPAC Name>
1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzimidazole-5-carbonitrile

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCCC1CC2=CNC3=C2C=C(C=C3)N4C=NC5=C4C=CC(=C5)C#N

>  <Isomeric SMILES>
CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)N4C=NC5=C4C=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C22H21N5/c1-26-8-2-3-17(26)10-16-13-24-20-6-5-18(11-19(16)20)27-14-25-21-9-15(12-23)4-7-22(21)27/h4-7,9,11,13-14,17,24H,2-3,8,10H2,1H3/t17-/m1/s1

>  <InChI Key>
KVKYGVOAHGNAKZ-QGZVFWFLSA-N

