
 CHEMBL3810150

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.0165    1.6319    0.4941 C   0  0  0  0  0
   -0.2006    1.6898   -0.4192 C   0  0  0  0  0
   -1.2293    0.6527   -0.0557 C   0  0  0  0  0
   -0.9217   -0.7114   -0.0169 C   0  0  0  0  0
   -1.9560   -1.6129    0.3004 C   0  0  0  0  0
   -3.2615   -1.1837    0.5527 C   0  0  0  0  0
   -3.5762    0.1735    0.4940 C   0  0  0  0  0
   -2.5501    1.0815    0.1973 C   0  0  0  0  0
   -4.9826    0.6455    0.7678 C   0  0  0  0  0
   -5.5244    1.4271   -0.3315 N   0  0  0  0  0
   -5.7340    0.9559   -1.6001 C   0  0  0  0  0
   -6.2410    1.8784   -2.3847 N   0  0  0  0  0
   -6.3703    2.9919   -1.5927 C   0  0  0  0  0
   -6.8552    4.2658   -1.9227 C   0  0  0  0  0
   -6.9017    5.2498   -0.9289 C   0  0  0  0  0
   -6.4729    4.9713    0.3697 C   0  0  0  0  0
   -5.9795    3.7079    0.7186 C   0  0  0  0  0
   -5.9388    2.7380   -0.2912 C   0  0  0  0  0
    0.3594   -1.2510   -0.2210 N   0  0  0  0  0
    1.6671   -0.7315   -0.2404 C   0  0  0  0  0
    2.6997   -1.6230   -0.6046 C   0  0  0  0  0
    4.0401   -1.2352   -0.6259 C   0  0  0  0  0
    4.3819    0.0632   -0.2813 C   0  0  0  0  0
    3.3813    0.9642    0.0705 C   0  0  0  0  0
    2.0207    0.5874    0.0804 C   0  0  0  0  0
    0.7325    1.4665    1.5412 H   0  0  0  0  0
    1.4953    2.6196    0.4539 H   0  0  0  0  0
   -0.6446    2.6893   -0.3213 H   0  0  0  0  0
    0.0729    1.5794   -1.4765 H   0  0  0  0  0
   -1.7467   -2.6790    0.3616 H   0  0  0  0  0
   -4.0217   -1.9244    0.7929 H   0  0  0  0  0
   -2.7803    2.1459    0.1484 H   0  0  0  0  0
   -4.9959    1.2464    1.6827 H   0  0  0  0  0
   -5.6689   -0.1971    0.9156 H   0  0  0  0  0
   -5.4906   -0.0563   -1.8966 H   0  0  0  0  0
   -7.1869    4.4719   -2.9337 H   0  0  0  0  0
   -7.2774    6.2398   -1.1743 H   0  0  0  0  0
   -6.5219    5.7523    1.1268 H   0  0  0  0  0
   -5.6465    3.5052    1.7308 H   0  0  0  0  0
    0.3365   -2.2510   -0.3851 H   0  0  0  0  0
    2.4631   -2.6506   -0.8737 H   0  0  0  0  0
    4.8102   -1.9497   -0.9052 H   0  0  0  0  0
    5.4226    0.3748   -0.2849 H   0  0  0  0  0
    3.6694    1.9785    0.3407 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 39  1  0  0  0
 19 20  1  0  0  0
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 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3810150

>  <PubChem CID>
127043385

>  <Formula>
C22H19N3

>  <Molecular Weight>
325.415000

>  <IUPAC Name>
3-(benzimidazol-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2)CN3C=NC4=CC=CC=C43)NC5=CC=CC=C51

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2)CN3C=NC4=CC=CC=C43)NC5=CC=CC=C51

>  <InChI Std. ID>
InChI=1S/C22H19N3/c1-2-6-19-17(5-1)10-11-18-13-16(9-12-20(18)24-19)14-25-15-23-21-7-3-4-8-22(21)25/h1-9,12-13,15,24H,10-11,14H2

>  <InChI Key>
ITQWZIBFIONIHT-UHFFFAOYSA-N

