
 CHEMBL3416878

 47 51  0  0  0  0  0  0  0  0999 V2000
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   -0.5402    1.2204   -0.6705 C   0  0  0  0  0
   -0.7330   -0.2093   -0.9226 N   0  0  0  0  0
   -0.2466   -1.1170    0.1111 C   0  0  0  0  0
    1.1763   -0.8175    0.5404 C   0  0  0  0  0
    1.3226    0.6163    1.0455 C   0  0  0  0  0
    0.8147    0.7939    2.4066 N   0  0  0  0  0
    1.5409    0.4298    3.5639 C   0  0  0  0  0
    2.8264   -0.0459    3.7194 C   0  0  0  0  0
    3.2574   -0.3208    5.0244 C   0  0  0  0  0
    2.4067   -0.1221    6.1324 C   0  0  0  0  0
    1.1063    0.3536    5.9602 C   0  0  0  0  0
    0.7114    0.6172    4.6685 C   0  0  0  0  0
   -0.5148    1.0752    4.2160 N   0  0  0  0  0
   -0.4788    1.1737    2.8223 C   0  0  0  0  0
   -1.4270    1.5306    2.1490 O   0  0  0  0  0
   -1.9225   -0.6591   -1.5503 C   0  0  0  0  0
   -2.4086   -1.7586   -1.2816 O   0  0  0  0  0
   -2.5818    0.1949   -2.5412 C   0  0  0  0  0
   -1.9816    0.9442   -3.5390 C   0  0  0  0  0
   -2.9608    1.5386   -4.2892 N   0  0  0  0  0
   -4.2024    1.1527   -3.8433 C   0  0  0  0  0
   -4.0001    0.3129   -2.7468 C   0  0  0  0  0
   -5.1333   -0.2316   -2.1023 C   0  0  0  0  0
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   -6.5766    0.9034   -3.6797 C   0  0  0  0  0
   -5.4773    1.4677   -4.3336 C   0  0  0  0  0
   -8.1638    1.2444   -4.2593 Cl  0  0  0  0  0
    1.5383    1.6383   -0.8099 H   0  0  0  0  0
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    4.2658   -0.6954    5.1893 H   0  0  0  0  0
    2.7694   -0.3459    7.1337 H   0  0  0  0  0
    0.4430    0.5033    6.8033 H   0  0  0  0  0
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   -2.8007    2.1408   -5.0852 H   0  0  0  0  0
   -5.0108   -0.8930   -1.2476 H   0  0  0  0  0
   -7.2811   -0.3629   -2.0826 H   0  0  0  0  0
   -5.6081    2.1138   -5.1949 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
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 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
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 14 42  1  0  0  0
 15 16  2  0  0  0
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 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416878

>  <PubChem CID>
16059348

>  <Formula>
C21H19ClN4O2

>  <Molecular Weight>
394.859000

>  <IUPAC Name>
3-[1-(6-chloro-1H-indole-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(=O)C4=CNC5=C4C=CC(=C5)Cl

>  <Isomeric SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(=O)C4=CNC5=C4C=CC(=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H19ClN4O2/c22-13-5-6-15-16(12-23-18(15)11-13)20(27)25-9-7-14(8-10-25)26-19-4-2-1-3-17(19)24-21(26)28/h1-6,11-12,14,23H,7-10H2,(H,24,28)

>  <InChI Key>
OPUUOMNWXYQDMA-UHFFFAOYSA-N

