
 CHEMBL3808954

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.4986   -3.5430   -3.3546 C   0  0  0  0  0
    2.8604   -2.1581   -2.9621 C   0  0  0  0  0
    3.2507   -1.2083   -3.7901 N   0  0  0  0  0
    3.4904   -0.1059   -3.0159 C   0  0  0  0  0
    3.2563   -0.3835   -1.6924 C   0  0  0  0  0
    2.8355   -1.6884   -1.6680 N   0  0  0  0  0
    2.5100   -2.4399   -0.4655 C   0  0  0  0  0
    1.0317   -2.4352   -0.1680 C   0  0  0  0  0
    0.2834   -3.6183   -0.2274 C   0  0  0  0  0
   -1.0906   -3.6411    0.0948 C   0  0  0  0  0
   -1.7389   -2.4603    0.4714 C   0  0  0  0  0
   -0.9824   -1.2758    0.5166 C   0  0  0  0  0
    0.3792   -1.2594    0.2067 C   0  0  0  0  0
   -3.0842   -2.3848    0.8688 N   0  0  0  0  0
   -4.0081   -3.3055    1.3991 C   0  0  0  0  0
   -5.2861   -2.8001    1.7250 C   0  0  0  0  0
   -6.2724   -3.5965    2.3084 C   0  0  0  0  0
   -6.0038   -4.9283    2.5786 C   0  0  0  0  0
   -4.7588   -5.4568    2.2462 C   0  0  0  0  0
   -3.7582   -4.6660    1.6378 C   0  0  0  0  0
   -2.4465   -5.3437    1.3300 C   0  0  0  0  0
   -1.8404   -4.9415   -0.0081 C   0  0  0  0  0
    2.6532   -3.6863   -4.4288 H   0  0  0  0  0
    1.4468   -3.7473   -3.1361 H   0  0  0  0  0
    3.1203   -4.2738   -2.8288 H   0  0  0  0  0
    3.8253    0.8258   -3.4522 H   0  0  0  0  0
    3.3439    0.2198   -0.8005 H   0  0  0  0  0
    3.0598   -1.9945    0.3726 H   0  0  0  0  0
    2.8963   -3.4576   -0.5889 H   0  0  0  0  0
    0.7733   -4.5454   -0.5211 H   0  0  0  0  0
   -1.4511   -0.3417    0.8185 H   0  0  0  0  0
    0.9200   -0.3181    0.2704 H   0  0  0  0  0
   -3.4304   -1.4320    0.8836 H   0  0  0  0  0
   -5.5229   -1.7554    1.5359 H   0  0  0  0  0
   -7.2401   -3.1710    2.5579 H   0  0  0  0  0
   -6.7575   -5.5569    3.0451 H   0  0  0  0  0
   -4.5668   -6.5057    2.4659 H   0  0  0  0  0
   -1.7491   -5.1670    2.1587 H   0  0  0  0  0
   -2.6148   -6.4282    1.2878 H   0  0  0  0  0
   -1.1495   -5.7348   -0.3213 H   0  0  0  0  0
   -2.5989   -4.8695   -0.7980 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 22  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 14 33  1  0  0  0
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 18 19  1  0  0  0
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 19 37  1  0  0  0
 20 21  1  0  0  0
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 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808954

>  <PubChem CID>
127044537

>  <Formula>
C19H19N3

>  <Molecular Weight>
289.382000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=NC=CN1CC2=CC3=C(C=C2)NC4=CC=CC=C4CC3

>  <Isomeric SMILES>
CC1=NC=CN1CC2=CC3=C(C=C2)NC4=CC=CC=C4CC3

>  <InChI Std. ID>
InChI=1S/C19H19N3/c1-14-20-10-11-22(14)13-15-6-9-19-17(12-15)8-7-16-4-2-3-5-18(16)21-19/h2-6,9-12,21H,7-8,13H2,1H3

>  <InChI Key>
PDYLZSJQYVKUSG-UHFFFAOYSA-N

