
 CHEMBL1743950

 46 50  0  0  0  0  0  0  0  0999 V2000
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   -3.0385    0.5412   -0.6893 C   0  0  0  0  0
   -2.5108   -0.8020   -0.3208 N   0  0  0  0  0
   -1.1005   -0.9671   -0.7711 C   0  0  0  0  0
   -0.2800    0.2192   -0.3750 C   0  0  0  0  0
   -0.8303    1.4393   -0.0484 C   0  0  0  0  0
    0.1732    2.3152    0.2403 N   0  0  0  0  0
    1.3911    1.6820    0.0982 C   0  0  0  0  0
    2.6896    2.1737    0.2799 C   0  0  0  0  0
    3.7536    1.2914    0.0678 C   0  0  0  0  0
    3.5275   -0.0296   -0.3116 C   0  0  0  0  0
    2.2245   -0.5068   -0.4923 C   0  0  0  0  0
    1.1340    0.3612   -0.2843 C   0  0  0  0  0
   -3.3755   -1.8501   -0.9075 C   0  0  0  0  0
   -2.9880   -3.2783   -0.4914 C   0  0  0  0  0
   -3.9752   -4.2963   -1.0072 C   0  0  0  0  0
   -4.1717   -4.3361   -2.3486 N   0  0  0  0  0
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    0.0562    3.2785    0.5211 H   0  0  0  0  0
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    4.7738    1.6429    0.2025 H   0  0  0  0  0
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   -4.7135   -4.5920   -4.8616 H   0  0  0  0  0
   -6.2557   -6.2413   -5.8741 H   0  0  0  0  0
   -7.4579   -7.8667   -4.4290 H   0  0  0  0  0
   -7.1086   -7.8287   -1.9836 H   0  0  0  0  0
   -5.9780   -6.8142    0.0144 H   0  0  0  0  0
   -4.4193   -5.1330    0.9337 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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  2 29  1  0  0  0
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  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
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  6  7  1  0  0  0
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  7 32  1  0  0  0
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  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1743950

>  <PubChem CID>
13772444

>  <Formula>
C22H21N3

>  <Molecular Weight>
327.431000

>  <IUPAC Name>
2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)CCC4=NC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)CCC4=NC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C22H21N3/c1-3-7-20-16(5-1)9-10-17(23-20)11-13-25-14-12-22-19(15-25)18-6-2-4-8-21(18)24-22/h1-10,24H,11-15H2

>  <InChI Key>
AIQHLPHYTDDMQV-UHFFFAOYSA-N

