
 CHEMBL504861

 74 79  0  0  0  0  0  0  0  0999 V2000
    6.2231    6.1216   -3.7388 C   0  0  0  0  0
    5.5515    5.3253   -2.6327 C   0  0  0  0  0
    6.4271    4.2559   -2.2851 O   0  0  0  0  0
    5.9725    3.3533   -1.3659 C   0  0  0  0  0
    4.9637    3.5652   -0.4325 C   0  0  0  0  0
    4.6283    2.5505    0.4715 C   0  0  0  0  0
    5.2880    1.3165    0.4412 C   0  0  0  0  0
    6.2899    1.0906   -0.5047 C   0  0  0  0  0
    6.6388    2.1266   -1.3881 C   0  0  0  0  0
    6.9853   -0.1510   -0.5900 N   0  0  0  0  0
    8.2804   -0.2624   -1.0496 C   0  0  0  0  0
    8.6537   -1.5840   -0.9525 C   0  0  0  0  0
    7.6166   -2.2880   -0.3944 N   0  0  0  0  0
    6.5947   -1.4512   -0.2514 C   0  0  0  0  0
    5.2597   -1.9441    0.1162 C   0  0  0  0  0
    4.0883   -1.5490   -0.5363 C   0  0  0  0  0
    2.8462   -2.0914   -0.1975 C   0  0  0  0  0
    2.7533   -3.0922    0.7748 C   0  0  0  0  0
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    5.1573   -2.9511    1.0896 C   0  0  0  0  0
    1.4261   -3.6848    1.1458 C   0  0  0  0  0
    4.1283   -0.6520   -1.5325 F   0  0  0  0  0
    9.9645   -2.0893   -1.3918 C   0  0  0  0  0
   10.8640   -1.2791   -1.6349 O   0  0  0  0  0
   10.1721   -3.4566   -1.6022 N   0  0  0  0  0
    9.3124   -4.5480   -1.1186 C   0  0  0  0  0
    9.3598   -5.8107   -2.0055 C   0  0  0  0  0
   10.7534   -6.1930   -2.3385 N   0  0  0  0  0
   11.5028   -5.0761   -2.9496 C   0  0  0  0  0
   11.5238   -3.8753   -1.9932 C   0  0  0  0  0
   10.8031   -7.4272   -3.0093 C   0  0  0  0  0
   10.9284   -7.5567   -4.3922 C   0  0  0  0  0
   10.9546   -8.8095   -5.0274 C   0  0  0  0  0
   11.0698   -8.8471   -6.4285 C   0  0  0  0  0
   11.1024  -10.0531   -7.1199 C   0  0  0  0  0
   11.0207  -11.2408   -6.4144 C   0  0  0  0  0
   10.9020  -11.2187   -5.0204 C   0  0  0  0  0
   10.8618  -10.0092   -4.2728 C   0  0  0  0  0
   10.7340   -9.8813   -2.8538 C   0  0  0  0  0
   10.7024   -8.6010   -2.2613 C   0  0  0  0  0
   10.6170  -10.9971   -1.8636 C   0  0  0  0  0
   10.4674  -10.8516   -0.6623 O   0  0  0  0  0
   10.6875  -12.2392   -2.3619 O   0  0  0  0  0
    5.5909    6.9519   -4.0644 H   0  0  0  0  0
    6.4405    5.4817   -4.6007 H   0  0  0  0  0
    7.1821    6.5229   -3.3932 H   0  0  0  0  0
    4.5961    4.9293   -2.9963 H   0  0  0  0  0
    5.3847    5.9831   -1.7735 H   0  0  0  0  0
    4.4367    4.5107   -0.3673 H   0  0  0  0  0
    3.8528    2.7277    1.2133 H   0  0  0  0  0
    5.0213    0.5740    1.1872 H   0  0  0  0  0
    7.4017    1.9915   -2.1512 H   0  0  0  0  0
    8.8598    0.5873   -1.3819 H   0  0  0  0  0
    1.9620   -1.7371   -0.7205 H   0  0  0  0  0
    3.8790   -4.3011    2.1720 H   0  0  0  0  0
    6.0557   -3.3201    1.5832 H   0  0  0  0  0
    0.6947   -3.5513    0.3418 H   0  0  0  0  0
    1.0418   -3.2070    2.0521 H   0  0  0  0  0
    1.5205   -4.7616    1.3228 H   0  0  0  0  0
    8.2696   -4.2508   -1.0580 H   0  0  0  0  0
    9.6557   -4.7886   -0.1052 H   0  0  0  0  0
    8.8446   -6.6205   -1.4740 H   0  0  0  0  0
    8.8048   -5.6144   -2.9329 H   0  0  0  0  0
   12.5352   -5.3796   -3.1602 H   0  0  0  0  0
   11.0322   -4.7634   -3.8905 H   0  0  0  0  0
   12.0611   -4.1278   -1.0714 H   0  0  0  0  0
   12.0637   -3.0546   -2.4774 H   0  0  0  0  0
   10.9848   -6.6639   -5.0091 H   0  0  0  0  0
   11.1352   -7.9235   -7.0011 H   0  0  0  0  0
   11.1917  -10.0614   -8.2026 H   0  0  0  0  0
   11.0470  -12.1918   -6.9403 H   0  0  0  0  0
   10.8404  -12.1867   -4.5347 H   0  0  0  0  0
   10.6151   -8.5091   -1.1782 H   0  0  0  0  0
   10.5946  -12.8062   -1.5666 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  3  1  0  0  0
  2 47  1  0  0  0
  2 48  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 49  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 52  1  0  0  0
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 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
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 37 38  2  0  0  0
 37 72  1  0  0  0
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 41 42  2  0  0  0
 43 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL504861

>  <PubChem CID>
24861060

>  <Formula>
C34H31FN4O4

>  <Molecular Weight>
578.644000

>  <IUPAC Name>
3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=C(C=C(C=C3)C)F)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=C(C=C(C=C3)C)F)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)

>  <InChI Key>
AACZCKZTUMTPKO-UHFFFAOYSA-N

