
 CHEMBL450105

 80 85  0  0  0  0  0  0  0  0999 V2000
    1.9578    2.2930   -2.2850 C   0  0  0  0  0
    2.9696    1.7961   -1.2681 C   0  0  0  0  0
    2.4921    0.5542   -0.7470 O   0  0  0  0  0
    3.3988   -0.4596   -0.6208 C   0  0  0  0  0
    2.8606   -1.7453   -0.6862 C   0  0  0  0  0
    3.6904   -2.8638   -0.6252 C   0  0  0  0  0
    5.0683   -2.7024   -0.4849 C   0  0  0  0  0
    5.6116   -1.4162   -0.3619 C   0  0  0  0  0
    4.7705   -0.2946   -0.4262 C   0  0  0  0  0
    7.0212   -1.2508   -0.2559 N   0  0  0  0  0
    7.9382   -2.0625   -0.8932 C   0  0  0  0  0
    9.1376   -1.3855   -0.8778 C   0  0  0  0  0
    9.0217   -0.2901   -0.0530 N   0  0  0  0  0
    7.7609   -0.2309    0.3507 C   0  0  0  0  0
    7.2866    0.7781    1.3141 C   0  0  0  0  0
    7.8717    2.0536    1.3054 C   0  0  0  0  0
    7.4454    3.0491    2.1898 C   0  0  0  0  0
    6.4292    2.7869    3.1132 C   0  0  0  0  0
    5.8546    1.5127    3.1423 C   0  0  0  0  0
    6.2954    0.5122    2.2680 C   0  0  0  0  0
    5.9479    3.8713    4.0315 C   0  0  0  0  0
   10.3595   -1.7822   -1.5936 C   0  0  0  0  0
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   12.1855    2.2903   -0.0879 O   0  0  0  0  0
   11.8236    0.1902    0.7207 N   0  0  0  0  0
   12.1165    0.5344    2.0981 C   0  0  0  0  0
   11.8832   -0.6796    2.9791 C   0  0  0  0  0
   11.3882   -1.7434    2.6362 O   0  0  0  0  0
   12.2624   -0.4837    4.2574 O   0  0  0  0  0
   13.3969    1.6990   -4.6252 C   0  0  0  0  0
   13.1734    3.0781   -4.7556 C   0  0  0  0  0
   13.6375    3.8165   -5.8648 C   0  0  0  0  0
   13.3887    5.1959   -6.0016 C   0  0  0  0  0
   13.8652    5.8960   -7.1092 C   0  0  0  0  0
   14.5938    5.2242   -8.0832 C   0  0  0  0  0
   14.8386    3.8553   -7.9446 C   0  0  0  0  0
   14.3710    3.1367   -6.8513 C   0  0  0  0  0
   14.6320    1.8277   -6.7596 N   0  0  0  0  0
   14.1579    1.1613   -5.6710 C   0  0  0  0  0
    2.2653    3.2561   -2.7018 H   0  0  0  0  0
    0.9667    2.3981   -1.8332 H   0  0  0  0  0
    1.8615    1.5717   -3.1041 H   0  0  0  0  0
    3.0579    2.5082   -0.4406 H   0  0  0  0  0
    3.9363    1.7151   -1.7761 H   0  0  0  0  0
    1.7879   -1.8742   -0.8097 H   0  0  0  0  0
    3.2615   -3.8604   -0.6949 H   0  0  0  0  0
    5.6895   -3.5938   -0.4364 H   0  0  0  0  0
    5.1844    0.7059   -0.3648 H   0  0  0  0  0
    7.6568   -2.9595   -1.4265 H   0  0  0  0  0
    8.6708    2.2835    0.6024 H   0  0  0  0  0
    7.9152    4.0300    2.1526 H   0  0  0  0  0
    5.0597    1.2842    3.8497 H   0  0  0  0  0
    5.8409   -0.4728    2.3435 H   0  0  0  0  0
    5.3390    4.5909    3.4751 H   0  0  0  0  0
    6.7967    4.3942    4.4843 H   0  0  0  0  0
    5.3410    3.4637    4.8467 H   0  0  0  0  0
   12.6894   -2.3180   -2.4796 H   0  0  0  0  0
   13.3906   -0.9858   -1.5665 H   0  0  0  0  0
   14.0036   -0.8560   -3.9116 H   0  0  0  0  0
   12.2974   -0.8477   -4.4328 H   0  0  0  0  0
   11.8535    2.5005   -2.5118 H   0  0  0  0  0
   10.9059    1.4673   -3.5883 H   0  0  0  0  0
   10.1594    0.9059   -1.5456 H   0  0  0  0  0
   11.1954   -0.5980    0.5892 H   0  0  0  0  0
   11.4505    1.3441    2.4087 H   0  0  0  0  0
   13.1614    0.8496    2.1595 H   0  0  0  0  0
   12.0427   -1.3293    4.7026 H   0  0  0  0  0
   12.6407    3.6291   -3.9882 H   0  0  0  0  0
   12.8209    5.7305   -5.2436 H   0  0  0  0  0
   13.6698    6.9605   -7.2092 H   0  0  0  0  0
   14.9753    5.7579   -8.9496 H   0  0  0  0  0
   15.4117    3.3334   -8.7071 H   0  0  0  0  0
   14.4379    0.1139   -5.6957 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
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  2  3  1  0  0  0
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  2 51  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 52  1  0  0  0
  6  7  2  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
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 24 25  1  0  0  0
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 30 32  1  0  0  0
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 32 33  1  0  0  0
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 33 34  1  0  0  0
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 39 44  1  0  0  0
 39 40  2  0  0  0
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 41 42  2  0  0  0
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 45 46  2  0  0  0
 46 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL450105

>  <PubChem CID>
24769546

>  <Formula>
C35H34N6O5

>  <Molecular Weight>
618.694000

>  <IUPAC Name>
2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4C(=O)NCC(=O)O)C5=CC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(C[C@H]4C(=O)NCC(=O)O)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1

>  <InChI Key>
QKHVTHLTEWQMRA-HKBQPEDESA-N

