
 CHEMBL1083162

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1197    1.4795    1.3405 C   0  0  0  0  0
    2.3447    2.0942    0.7148 C   0  0  0  0  0
    2.3451    3.4031    0.1889 C   0  0  0  0  0
    3.5437    3.9043   -0.3523 C   0  0  0  0  0
    4.7065    3.1261   -0.4050 C   0  0  0  0  0
    4.6990    1.8259    0.0884 C   0  0  0  0  0
    3.5247    1.3257    0.6555 C   0  0  0  0  0
    5.7544    0.9556    0.0809 O   0  0  0  0  0
    6.9544    1.3992   -0.5531 C   0  0  0  0  0
    7.9693    0.2578   -0.5235 C   0  0  0  0  0
    9.2746    0.6724   -1.2007 C   0  0  0  0  0
   10.2381   -0.4283   -1.1652 N   0  0  0  0  0
   11.4984   -0.0475   -1.8130 C   0  0  0  0  0
   12.5084   -1.2041   -1.7682 C   0  0  0  0  0
   13.7932   -0.8383   -2.4275 C   0  0  0  0  0
   14.9372   -0.2396   -1.9446 C   0  0  0  0  0
   15.8715   -0.0984   -2.9373 N   0  0  0  0  0
   15.3181   -0.6109   -4.0111 C   0  0  0  0  0
   14.0596   -1.0744   -3.7536 N   0  0  0  0  0
    1.1370    4.2428    0.1745 C   0  0  0  0  0
    0.1546    4.2486    1.0570 N   0  0  0  0  0
   -0.7792    5.1533    0.6044 C   0  0  0  0  0
   -0.3577    5.7258   -0.5891 C   0  0  0  0  0
    0.8560    5.1380   -0.8346 N   0  0  0  0  0
   -1.0976    6.6711   -1.3009 C   0  0  0  0  0
   -2.3301    7.0281   -0.7518 C   0  0  0  0  0
   -2.7721    6.4629    0.4441 C   0  0  0  0  0
   -2.0168    5.5229    1.1640 C   0  0  0  0  0
   -2.5588    4.9397    2.4317 C   0  0  0  0  0
   -3.9710    6.8392    0.9157 F   0  0  0  0  0
    0.8539    2.0099    2.2601 H   0  0  0  0  0
    1.2910    0.4313    1.6091 H   0  0  0  0  0
    0.2788    1.4971    0.6406 H   0  0  0  0  0
    3.5992    4.9235   -0.7285 H   0  0  0  0  0
    5.5985    3.5714   -0.8320 H   0  0  0  0  0
    3.5315    0.3123    1.0542 H   0  0  0  0  0
    7.3618    2.2635   -0.0150 H   0  0  0  0  0
    6.7495    1.6702   -1.5961 H   0  0  0  0  0
    7.5389   -0.6224   -1.0186 H   0  0  0  0  0
    8.1513   -0.0398    0.5174 H   0  0  0  0  0
    9.6883    1.5455   -0.6824 H   0  0  0  0  0
    9.0709    0.9602   -2.2391 H   0  0  0  0  0
    9.8429   -1.2488   -1.6243 H   0  0  0  0  0
   11.9265    0.8265   -1.3065 H   0  0  0  0  0
   11.3121    0.2344   -2.8571 H   0  0  0  0  0
   12.0846   -2.0909   -2.2572 H   0  0  0  0  0
   12.7062   -1.4838   -0.7253 H   0  0  0  0  0
   15.1366    0.0983   -0.9355 H   0  0  0  0  0
   15.7739   -0.6749   -4.9903 H   0  0  0  0  0
   13.4449   -1.5139   -4.4245 H   0  0  0  0  0
    1.4329    5.2986   -1.6454 H   0  0  0  0  0
   -0.7464    7.1013   -2.2321 H   0  0  0  0  0
   -2.9637    7.7521   -1.2571 H   0  0  0  0  0
   -2.9455    5.7303    3.0835 H   0  0  0  0  0
   -1.7826    4.4030    2.9860 H   0  0  0  0  0
   -3.3678    4.2379    2.2046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 28  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083162

>  <PubChem CID>
46235428

>  <Formula>
C23H26FN5O

>  <Molecular Weight>
407.493000

>  <IUPAC Name>
3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCCCNCCC2=CN=CN2)C3=NC4=C(N3)C=CC(=C4C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OCCCNCCC2=CN=CN2)C3=NC4=C(N3)C=CC(=C4C)F

>  <InChI Std. ID>
InChI=1S/C23H26FN5O/c1-15-12-18(30-11-3-9-25-10-8-17-13-26-14-27-17)4-5-19(15)23-28-21-7-6-20(24)16(2)22(21)29-23/h4-7,12-14,25H,3,8-11H2,1-2H3,(H,26,27)(H,28,29)

>  <InChI Key>
DTGZGHPOXFQXNP-UHFFFAOYSA-N

