
 CHEMBL209510

 69 74  0  0  0  0  0  0  0  0999 V2000
    1.4803   -1.1482    3.1617 C   0  0  0  0  0
   -0.0078   -1.0196    3.0142 C   0  0  0  0  0
    0.9078   -0.1969    2.1363 C   0  0  0  0  0
    1.0346   -0.4861    0.6628 C   0  0  0  0  0
    2.4478   -0.6415    0.2945 N   0  0  0  0  0
    2.6224   -1.3679   -0.9685 C   0  0  0  0  0
    2.3895   -0.5186   -2.2191 C   0  0  0  0  0
    3.2684    0.7492   -2.2432 C   0  0  0  0  0
    2.9968    1.5007   -0.9199 C   0  0  0  0  0
    3.2072    0.6143    0.3138 C   0  0  0  0  0
    4.7935    0.4676   -2.4961 C   0  0  0  0  0
    5.0446   -0.4205   -3.7137 C   0  0  0  0  0
    4.6785   -0.0097   -5.0011 C   0  0  0  0  0
    5.0765   -0.7430   -6.1251 C   0  0  0  0  0
    5.8430   -1.9163   -6.0073 C   0  0  0  0  0
    6.1543   -2.3478   -4.7062 C   0  0  0  0  0
    5.7676   -1.6131   -3.5778 C   0  0  0  0  0
    6.3378   -2.6370   -7.2055 C   0  0  0  0  0
    7.6129   -3.2350   -7.2262 C   0  0  0  0  0
    8.1002   -3.8877   -8.3637 C   0  0  0  0  0
    7.3260   -3.9456   -9.5187 C   0  0  0  0  0
    6.0604   -3.3577   -9.5328 C   0  0  0  0  0
    5.5707   -2.7209   -8.3823 C   0  0  0  0  0
    5.2671   -3.3891  -10.7249 C   0  0  0  0  0
    4.6255   -3.4025  -11.6942 N   0  0  0  0  0
    5.5174    1.7516   -2.6650 N   0  0  0  0  0
    6.9694    1.5783   -2.8010 C   0  0  0  0  0
    7.6238    2.9118   -2.9669 C   0  0  0  0  0
    8.2334    3.6232   -2.0395 N   0  0  0  0  0
    8.6910    4.7483   -2.6775 C   0  0  0  0  0
    9.4179    5.8311   -2.1621 C   0  0  0  0  0
    9.7749    6.8640   -3.0354 C   0  0  0  0  0
    9.4162    6.8178   -4.3846 C   0  0  0  0  0
    8.6891    5.7494   -4.9167 C   0  0  0  0  0
    8.3448    4.7314   -4.0254 C   0  0  0  0  0
    7.6496    3.5593   -4.1796 N   0  0  0  0  0
    9.7678    7.8144   -5.2121 F   0  0  0  0  0
   10.6704    8.2028   -2.4194 Cl  0  0  0  0  0
    1.9504   -0.7184    4.0384 H   0  0  0  0  0
    1.9535   -2.0579    2.8085 H   0  0  0  0  0
   -0.5483   -0.5128    3.8058 H   0  0  0  0  0
   -0.5415   -1.8588    2.5832 H   0  0  0  0  0
    0.9690    0.8647    2.3484 H   0  0  0  0  0
    0.5369    0.3009    0.0846 H   0  0  0  0  0
    0.4912   -1.4160    0.4524 H   0  0  0  0  0
    1.9665   -2.2473   -0.9986 H   0  0  0  0  0
    3.6402   -1.7749   -0.9912 H   0  0  0  0  0
    2.5479   -1.1302   -3.1132 H   0  0  0  0  0
    1.3344   -0.2150   -2.2551 H   0  0  0  0  0
    2.9021    1.3825   -3.0633 H   0  0  0  0  0
    3.6162    2.3982   -0.8313 H   0  0  0  0  0
    1.9607    1.8638   -0.9287 H   0  0  0  0  0
    4.2711    0.3641    0.4023 H   0  0  0  0  0
    2.9855    1.1953    1.2163 H   0  0  0  0  0
    5.2019   -0.0348   -1.6108 H   0  0  0  0  0
    4.1278    0.9183   -5.1406 H   0  0  0  0  0
    4.8118   -0.3503   -7.1045 H   0  0  0  0  0
    6.7261   -3.2607   -4.5500 H   0  0  0  0  0
    6.0748   -1.9632   -2.5940 H   0  0  0  0  0
    8.2612   -3.1821   -6.3530 H   0  0  0  0  0
    9.0898   -4.3390   -8.3479 H   0  0  0  0  0
    7.7169   -4.4442  -10.4037 H   0  0  0  0  0
    4.5728   -2.2851   -8.4115 H   0  0  0  0  0
    5.3767    2.3310   -1.8379 H   0  0  0  0  0
    7.2285    0.9747   -3.6780 H   0  0  0  0  0
    7.3836    1.0804   -1.9170 H   0  0  0  0  0
    9.6897    5.8501   -1.1132 H   0  0  0  0  0
    8.4180    5.7284   -5.9655 H   0  0  0  0  0
    7.2222    3.2183   -5.0294 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 53  1  0  0  0
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 11 26  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 17 59  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 63  1  0  0  0
 24 25  3  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 33 37  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209510

>  <PubChem CID>
11156790

>  <Formula>
C31H31ClFN5

>  <Molecular Weight>
528.072000

>  <IUPAC Name>
3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)NCC5=NC6=CC(=C(C=C6N5)F)Cl

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)NCC5=NC6=CC(=C(C=C6N5)F)Cl

>  <InChI Std. ID>
InChI=1S/C31H31ClFN5/c32-26-15-28-29(16-27(26)33)37-30(36-28)18-35-31(24-10-12-38(13-11-24)19-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34/h1-3,6-9,14-16,20,24,31,35H,4-5,10-13,18-19H2,(H,36,37)

>  <InChI Key>
IFIJZCFVDUUXOH-UHFFFAOYSA-N

