
 CHEMBL2049195

 70 74  0  0  0  0  0  0  0  0999 V2000
    0.6498    0.5898    2.6436 C   0  0  0  0  0
    1.9731    0.3532    1.9810 C   0  0  0  0  0
    2.9436   -0.4309    2.6075 C   0  0  0  0  0
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    3.8197    1.4162   -1.1598 C   0  0  0  0  0
    5.7287   -0.2564    0.0624 N   0  0  0  0  0
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    6.4077   -2.5259    0.5050 N   0  0  0  0  0
    7.0874   -4.6731    1.1384 C   0  0  0  0  0
    8.0251   -5.7006    1.2016 C   0  0  0  0  0
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   10.8596   -4.2156   -0.6546 N   0  0  0  0  0
   11.3600   -5.2382   -1.5685 C   0  0  0  0  0
   11.0023   -4.8850   -2.9817 C   0  0  0  0  0
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   14.4330   -1.9832    1.0191 C   0  0  0  0  0
   13.1853   -2.3775    1.8050 C   0  0  0  0  0
    7.9707    0.1025   -1.6986 C   0  0  0  0  0
    5.1922   -1.4312    2.8636 C   0  0  0  0  0
   -0.0698    1.0393    1.9509 H   0  0  0  0  0
    0.7717    1.2630    3.4978 H   0  0  0  0  0
    0.2222   -0.3572    2.9907 H   0  0  0  0  0
    2.7180   -0.8685    3.5800 H   0  0  0  0  0
    1.5589    1.6043    0.2843 H   0  0  0  0  0
    3.0111    2.0969   -1.4424 H   0  0  0  0  0
    3.9342    0.6796   -1.9595 H   0  0  0  0  0
    4.7307    2.0174   -1.0791 H   0  0  0  0  0
    6.2715    0.5732    0.2878 H   0  0  0  0  0
    9.6210   -2.0154   -1.5374 H   0  0  0  0  0
    6.1232   -4.7971    1.6260 H   0  0  0  0  0
    7.7913   -6.6175    1.7357 H   0  0  0  0  0
   10.0031   -6.3296    0.7033 H   0  0  0  0  0
   10.9588   -6.2317   -1.3383 H   0  0  0  0  0
   12.4487   -5.3274   -1.4877 H   0  0  0  0  0
    9.9810   -4.5346   -3.0730 H   0  0  0  0  0
   13.0587   -4.2212   -3.5868 H   0  0  0  0  0
   11.7260   -3.5923   -4.6504 H   0  0  0  0  0
   10.8515   -5.9394   -4.9403 H   0  0  0  0  0
   12.1852   -6.5669   -3.8733 H   0  0  0  0  0
   11.2172   -2.2618    0.0618 H   0  0  0  0  0
   12.4930   -2.9286   -0.9125 H   0  0  0  0  0
   11.7187   -3.9458    1.8924 H   0  0  0  0  0
   13.1052   -5.5998    0.5526 H   0  0  0  0  0
   13.8606   -5.0076    2.0172 H   0  0  0  0  0
   15.5036   -4.9983    0.2025 H   0  0  0  0  0
   14.5027   -3.9458   -0.7921 H   0  0  0  0  0
   14.9630   -1.1837    1.5466 H   0  0  0  0  0
   14.1836   -1.6028    0.0223 H   0  0  0  0  0
   13.4889   -2.6442    2.8258 H   0  0  0  0  0
   12.5024   -1.5242    1.8875 H   0  0  0  0  0
    7.0382    0.4216   -2.1756 H   0  0  0  0  0
    8.6927   -0.0651   -2.5066 H   0  0  0  0  0
    8.3460    0.9061   -1.0601 H   0  0  0  0  0
    6.2210   -1.1046    2.6960 H   0  0  0  0  0
    5.0868   -2.5026    2.6709 H   0  0  0  0  0
    5.0035   -1.2704    3.9327 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
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  7 38  1  0  0  0
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  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
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 28 60  1  0  0  0
 29 30  1  0  0  0
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 33 69  1  0  0  0
 33 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2049195

>  <PubChem CID>
70690480

>  <Formula>
C29H37N3O

>  <Molecular Weight>
443.635000

>  <IUPAC Name>
5-N-(cyclopropylmethyl)-3-methyl-5-N-(oxan-4-ylmethyl)-2-N-(2,4,6-trimethylphenyl)quinoline-2,5-diamine

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)NC2=C(C=C3C(=N2)C=CC=C3N(CC4CC4)CC5CCOCC5)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)NC2=C(C=C3C(=N2)C=CC=C3N(CC4CC4)CC5CCOCC5)C)C

>  <InChI Std. ID>
InChI=1S/C29H37N3O/c1-19-14-20(2)28(21(3)15-19)31-29-22(4)16-25-26(30-29)6-5-7-27(25)32(17-23-8-9-23)18-24-10-12-33-13-11-24/h5-7,14-16,23-24H,8-13,17-18H2,1-4H3,(H,30,31)

>  <InChI Key>
AMPLHRZGGAECTP-UHFFFAOYSA-N

