
 CHEMBL3808552

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.8733    1.7974    0.2889 C   0  0  0  0  0
   -0.3195    1.6381   -0.6436 C   0  0  0  0  0
   -1.2766    0.5906   -0.1422 C   0  0  0  0  0
   -0.8734   -0.7360    0.0452 C   0  0  0  0  0
   -1.8357   -1.6639    0.4856 C   0  0  0  0  0
   -3.1582   -1.2920    0.7391 C   0  0  0  0  0
   -3.5606    0.0315    0.5604 C   0  0  0  0  0
   -2.6155    0.9597    0.1048 C   0  0  0  0  0
   -4.9807    0.4506    0.8353 C   0  0  0  0  0
   -5.8105    0.3368   -0.3492 N   0  0  0  0  0
   -6.0734    1.3255   -1.2571 C   0  0  0  0  0
   -6.9467    0.7571   -2.1549 C   0  0  0  0  0
   -7.2305   -0.5381   -1.8058 N   0  0  0  0  0
   -6.5319   -0.7636   -0.7161 C   0  0  0  0  0
    0.4426   -1.1990   -0.1220 N   0  0  0  0  0
    1.7120   -0.5898   -0.1340 C   0  0  0  0  0
    2.8196   -1.4390   -0.3488 C   0  0  0  0  0
    4.1320   -0.9641   -0.3348 C   0  0  0  0  0
    4.3699    0.3814   -0.1064 C   0  0  0  0  0
    3.2939    1.2434    0.0886 C   0  0  0  0  0
    1.9603    0.7784    0.0578 C   0  0  0  0  0
    0.5716    1.7682    1.3435 H   0  0  0  0  0
    1.2864    2.7988    0.1094 H   0  0  0  0  0
   -0.8371    2.6044   -0.6999 H   0  0  0  0  0
   -0.0122    1.3967   -1.6692 H   0  0  0  0  0
   -1.5535   -2.7013    0.6519 H   0  0  0  0  0
   -3.8613   -2.0474    1.0821 H   0  0  0  0  0
   -2.9211    1.9924   -0.0585 H   0  0  0  0  0
   -5.0228    1.4901    1.1818 H   0  0  0  0  0
   -5.4274   -0.1661    1.6244 H   0  0  0  0  0
   -5.6328    2.3104   -1.1982 H   0  0  0  0  0
   -7.3897    1.2126   -3.0310 H   0  0  0  0  0
   -6.5149   -1.6927   -0.1616 H   0  0  0  0  0
    0.4949   -2.2103   -0.1669 H   0  0  0  0  0
    2.6655   -2.5021   -0.5208 H   0  0  0  0  0
    4.9610   -1.6481   -0.4933 H   0  0  0  0  0
    5.3868    0.7625   -0.0805 H   0  0  0  0  0
    3.5003    2.2972    0.2666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
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 15 16  1  0  0  0
 15 34  1  0  0  0
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 16 17  2  0  0  0
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 17 35  1  0  0  0
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 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808552

>  <PubChem CID>
127043389

>  <Formula>
C18H17N3

>  <Molecular Weight>
275.355000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2)CN3C=CN=C3)NC4=CC=CC=C41

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2)CN3C=CN=C3)NC4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C18H17N3/c1-2-4-17-15(3-1)6-7-16-11-14(5-8-18(16)20-17)12-21-10-9-19-13-21/h1-5,8-11,13,20H,6-7,12H2

>  <InChI Key>
UFKYBUKAYBWVLA-UHFFFAOYSA-N

