
 CHEMBL3809759

 44 47  0  0  0  0  0  0  0  0999 V2000
    8.3570   -0.6958    2.1345 C   0  0  0  0  0
    7.5453    0.4852    1.6265 C   0  0  0  0  0
    7.5333    0.5386    0.1333 C   0  0  0  0  0
    8.6123    0.6631   -0.6183 N   0  0  0  0  0
    8.1772    0.6776   -1.9140 C   0  0  0  0  0
    6.8101    0.5814   -1.9644 C   0  0  0  0  0
    6.4046    0.4828   -0.6566 N   0  0  0  0  0
    5.0146    0.4136   -0.2270 C   0  0  0  0  0
    4.5756   -0.9980    0.0712 C   0  0  0  0  0
    4.5456   -1.9706   -0.9367 C   0  0  0  0  0
    4.1518   -3.2995   -0.6759 C   0  0  0  0  0
    3.7512   -3.6684    0.6127 C   0  0  0  0  0
    3.7620   -2.6792    1.6139 C   0  0  0  0  0
    4.1659   -1.3660    1.3528 C   0  0  0  0  0
    3.3721   -4.9693    0.9871 N   0  0  0  0  0
    3.5836   -6.2541    0.4483 C   0  0  0  0  0
    2.9601   -7.3319    1.1129 C   0  0  0  0  0
    3.1164   -8.6535    0.6894 C   0  0  0  0  0
    3.9013   -8.9292   -0.4183 C   0  0  0  0  0
    4.5083   -7.8817   -1.1039 C   0  0  0  0  0
    4.3419   -6.5391   -0.6975 C   0  0  0  0  0
    5.0438   -5.4810   -1.5095 C   0  0  0  0  0
    4.1557   -4.2834   -1.8150 C   0  0  0  0  0
    8.3537   -0.7155    3.2295 H   0  0  0  0  0
    9.4000   -0.6345    1.8027 H   0  0  0  0  0
    7.9446   -1.6451    1.7742 H   0  0  0  0  0
    7.9866    1.4149    2.0038 H   0  0  0  0  0
    6.5373    0.4270    2.0432 H   0  0  0  0  0
    8.8710    0.7640   -2.7395 H   0  0  0  0  0
    6.1167    0.5703   -2.7931 H   0  0  0  0  0
    4.3907    0.8329   -1.0255 H   0  0  0  0  0
    4.9001    1.0736    0.6400 H   0  0  0  0  0
    4.8470   -1.6988   -1.9471 H   0  0  0  0  0
    3.4653   -2.9316    2.6297 H   0  0  0  0  0
    4.1610   -0.6439    2.1663 H   0  0  0  0  0
    2.9552   -5.0030    1.9103 H   0  0  0  0  0
    2.3412   -7.1478    1.9882 H   0  0  0  0  0
    2.6295   -9.4601    1.2302 H   0  0  0  0  0
    4.0407   -9.9536   -0.7520 H   0  0  0  0  0
    5.1214   -8.1162   -1.9741 H   0  0  0  0  0
    5.9678   -5.1858   -0.9975 H   0  0  0  0  0
    5.3449   -5.9130   -2.4726 H   0  0  0  0  0
    4.5460   -3.7935   -2.7167 H   0  0  0  0  0
    3.1251   -4.5796   -2.0504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 23  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3809759

>  <PubChem CID>
127043388

>  <Formula>
C20H21N3

>  <Molecular Weight>
303.409000

>  <IUPAC Name>
3-[(2-ethylimidazol-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=NC=CN1CC2=CC3=C(C=C2)NC4=CC=CC=C4CC3

>  <Isomeric SMILES>
CCC1=NC=CN1CC2=CC3=C(C=C2)NC4=CC=CC=C4CC3

>  <InChI Std. ID>
InChI=1S/C20H21N3/c1-2-20-21-11-12-23(20)14-15-7-10-19-17(13-15)9-8-16-5-3-4-6-18(16)22-19/h3-7,10-13,22H,2,8-9,14H2,1H3

>  <InChI Key>
AUYHJAUDTJFUMB-UHFFFAOYSA-N

