
 CHEMBL453083

 70 75  0  0  0  0  0  0  0  0999 V2000
    2.3408    0.6638    3.5914 C   0  0  0  0  0
    3.4918    0.5241    2.6130 C   0  0  0  0  0
    3.7527    1.8028    2.0289 O   0  0  0  0  0
    4.7067    1.8452    1.0475 C   0  0  0  0  0
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    7.2067   -0.2073   -0.8099 N   0  0  0  0  0
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    1.7530   -4.0334    0.3427 C   0  0  0  0  0
   10.3432   -1.8865   -1.6149 C   0  0  0  0  0
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   12.5626   -7.7875    0.1281 C   0  0  0  0  0
   13.0680   -8.9260    0.7769 C   0  0  0  0  0
   13.2475  -10.1460    0.1005 C   0  0  0  0  0
   13.7285  -11.2640    0.7793 C   0  0  0  0  0
   14.0353  -11.1669    2.1317 C   0  0  0  0  0
   13.8587   -9.9519    2.7997 C   0  0  0  0  0
   13.3757   -8.8244    2.1482 C   0  0  0  0  0
   13.2060   -7.6867    2.8384 N   0  0  0  0  0
   12.6939   -6.6197    2.1740 C   0  0  0  0  0
    2.1160   -0.2975    4.0630 H   0  0  0  0  0
    1.4423    1.0251    3.0811 H   0  0  0  0  0
    2.5833    1.3921    4.3718 H   0  0  0  0  0
    3.2104   -0.2006    1.8401 H   0  0  0  0  0
    4.3767    0.1721    3.1560 H   0  0  0  0  0
    4.2385    3.9176    0.7091 H   0  0  0  0  0
    5.9219    4.2077   -1.0830 H   0  0  0  0  0
    7.3133    2.3167   -1.8110 H   0  0  0  0  0
    5.4463   -0.1652    1.1908 H   0  0  0  0  0
    8.9963    0.7825   -1.5315 H   0  0  0  0  0
    6.3928   -3.7630    0.7134 H   0  0  0  0  0
    4.2284   -4.8275    1.1836 H   0  0  0  0  0
    2.2463   -1.8322   -1.2008 H   0  0  0  0  0
    4.4058   -0.7901   -1.6989 H   0  0  0  0  0
    1.3318   -3.5778    1.2442 H   0  0  0  0  0
    1.8589   -5.1109    0.5077 H   0  0  0  0  0
    1.0492   -3.8992   -0.4852 H   0  0  0  0  0
   12.5035   -3.1976   -2.2366 H   0  0  0  0  0
   11.2604   -4.4372   -2.4043 H   0  0  0  0  0
   13.1933   -5.4904   -1.4100 H   0  0  0  0  0
   13.3712   -4.2128   -0.1951 H   0  0  0  0  0
   10.3015   -5.1463    1.6837 H   0  0  0  0  0
   11.6127   -3.9470    1.5849 H   0  0  0  0  0
    9.3256   -4.3633   -0.4137 H   0  0  0  0  0
    9.5533   -3.0024    0.7216 H   0  0  0  0  0
   12.2861   -7.8417   -0.9220 H   0  0  0  0  0
   13.0027  -10.2311   -0.9555 H   0  0  0  0  0
   13.8587  -12.2071    0.2552 H   0  0  0  0  0
   14.4080  -12.0326    2.6729 H   0  0  0  0  0
   14.0951   -9.8830    3.8586 H   0  0  0  0  0
   12.5754   -5.7418    2.8013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
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  8 10  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 22 23  2  0  0  0
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 31 65  1  0  0  0
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 32 33  2  0  0  0
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 39 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL453083

>  <PubChem CID>
44578767

>  <Formula>
C32H31N5O2

>  <Molecular Weight>
517.633000

>  <IUPAC Name>
[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C32H31N5O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27/h4-14,19-22H,3,15-18H2,1-2H3

>  <InChI Key>
CXLIEBRFLLQFMR-UHFFFAOYSA-N

