
 CHEMBL284727

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.7806    7.3686    8.1336 C   0  0  0  0  0
    0.6186    6.8855    7.3198 C   0  0  0  0  0
    0.8019    6.7928    5.9814 N   0  0  0  0  0
   -0.2084    6.3512    5.1929 C   0  0  0  0  0
   -1.4520    5.9847    5.7581 C   0  0  0  0  0
   -2.5097    5.5430    4.9498 C   0  0  0  0  0
   -2.3512    5.4584    3.5731 C   0  0  0  0  0
   -1.1340    5.8086    2.9955 C   0  0  0  0  0
   -0.0662    6.2491    3.7937 C   0  0  0  0  0
    1.1786    6.5772    3.2925 O   0  0  0  0  0
    1.3066    6.7458    1.8845 C   0  0  0  0  0
    2.7688    6.9214    1.5309 C   0  0  0  0  0
    3.6095    5.7927    1.4570 C   0  0  0  0  0
    4.9416    5.9077    1.0540 C   0  0  0  0  0
    5.4726    7.1534    0.7329 C   0  0  0  0  0
    4.6894    8.3066    0.8508 C   0  0  0  0  0
    3.3336    8.1869    1.2498 C   0  0  0  0  0
    2.3251    9.6070    1.2822 Cl  0  0  0  0  0
    5.3193    9.5678    0.6071 N   0  0  0  0  0
    5.3388   10.5160    1.7206 C   0  0  0  0  0
    5.9248    9.8259   -0.6310 C   0  0  0  0  0
    5.9624    9.0134   -1.5559 O   0  0  0  0  0
    6.5552   11.2034   -0.7772 C   0  0  0  0  0
    6.7666   11.6223   -2.2365 C   0  0  0  0  0
    7.3394   13.0169   -2.3204 C   0  0  0  0  0
    6.9851   14.1369   -1.5945 C   0  0  0  0  0
    7.9168   15.1526   -1.8861 C   0  0  0  0  0
    8.7868   14.6926   -2.8640 C   0  0  0  0  0
    8.3535   13.4039   -3.1781 N   0  0  0  0  0
    8.9105   12.5908   -4.2444 C   0  0  0  0  0
    9.9626   15.3339   -3.4542 C   0  0  0  0  0
   10.7306   14.7472   -4.2172 O   0  0  0  0  0
   10.3446   16.7340   -3.1034 C   0  0  0  0  0
    9.4119   17.7695   -2.9729 C   0  0  0  0  0
    9.8364   19.0601   -2.6311 C   0  0  0  0  0
   11.1977   19.3328   -2.4531 C   0  0  0  0  0
   12.1359   18.3118   -2.6260 C   0  0  0  0  0
   11.7107   17.0201   -2.9506 C   0  0  0  0  0
   11.6306   20.6559   -2.1039 C   0  0  0  0  0
   11.9791   21.7232   -1.8176 N   0  0  0  0  0
    3.0471    4.1972    1.8295 Cl  0  0  0  0  0
   -1.6116    6.0690    7.1458 C   0  0  0  0  0
   -0.5648    6.5181    7.9388 C   0  0  0  0  0
    1.4399    7.9944    8.9649 H   0  0  0  0  0
    2.4561    7.9716    7.5184 H   0  0  0  0  0
    2.3369    6.5156    8.5332 H   0  0  0  0  0
   -3.4642    5.2624    5.3900 H   0  0  0  0  0
   -3.1720    5.1127    2.9495 H   0  0  0  0  0
   -1.0519    5.7120    1.9190 H   0  0  0  0  0
    0.6945    7.5943    1.5636 H   0  0  0  0  0
    0.9356    5.8752    1.3319 H   0  0  0  0  0
    5.5747    5.0256    0.9877 H   0  0  0  0  0
    6.5134    7.2208    0.4240 H   0  0  0  0  0
    5.0446   10.0377    2.6600 H   0  0  0  0  0
    4.6700   11.3523    1.4990 H   0  0  0  0  0
    6.3547   10.9033    1.8470 H   0  0  0  0  0
    7.5192   11.1868   -0.2539 H   0  0  0  0  0
    5.9104   11.9412   -0.2921 H   0  0  0  0  0
    5.8123   11.5977   -2.7771 H   0  0  0  0  0
    7.4270   10.8934   -2.7174 H   0  0  0  0  0
    6.1865   14.1953   -0.8659 H   0  0  0  0  0
    7.9477   16.1136   -1.3914 H   0  0  0  0  0
    8.2236   11.7824   -4.5003 H   0  0  0  0  0
    9.8659   12.1857   -3.9031 H   0  0  0  0  0
    9.0339   13.2111   -5.1357 H   0  0  0  0  0
    8.3533   17.5949   -3.1478 H   0  0  0  0  0
    9.0975   19.8518   -2.5134 H   0  0  0  0  0
   13.2004   18.5105   -2.5123 H   0  0  0  0  0
   12.4512   16.2328   -3.0873 H   0  0  0  0  0
   -2.5499    5.7867    7.6167 H   0  0  0  0  0
   -0.6794    6.5848    9.0153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 43  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 42  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 17 18  1  0  0  0
 19 21  1  0  0  0
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 24 25  1  0  0  0
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 31 32  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
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 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
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 42 43  2  0  0  0
 42 70  1  0  0  0
 43 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL284727

>  <PubChem CID>
9916936

>  <Formula>
C34H28Cl2N4O3

>  <Molecular Weight>
611.523000

>  <IUPAC Name>
3-[5-(4-cyanobenzoyl)-1-methylpyrrol-2-yl]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylpropanamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CCC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)C#N)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CCC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)C#N)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C34H28Cl2N4O3/c1-21-7-10-23-5-4-6-30(33(23)38-21)43-20-26-27(35)15-17-28(32(26)36)40(3)31(41)18-14-25-13-16-29(39(25)2)34(42)24-11-8-22(19-37)9-12-24/h4-13,15-17H,14,18,20H2,1-3H3

>  <InChI Key>
CNHAEHBBRBWRJA-UHFFFAOYSA-N

