
 CHEMBL508004

 80 85  0  0  0  0  0  0  0  0999 V2000
    0.7233   -0.5344   -0.9599 C   0  0  0  0  0
    2.2004   -0.5568   -0.6090 C   0  0  0  0  0
    2.3432   -1.2724    0.6175 O   0  0  0  0  0
    3.5996   -1.7085    0.9352 C   0  0  0  0  0
    3.6357   -2.7190    1.8971 C   0  0  0  0  0
    4.8486   -3.2823    2.2859 C   0  0  0  0  0
    6.0406   -2.8212    1.7282 C   0  0  0  0  0
    6.0228   -1.7722    0.7961 C   0  0  0  0  0
    4.7937   -1.2266    0.3915 C   0  0  0  0  0
    7.2518   -1.3012    0.2464 N   0  0  0  0  0
    8.3680   -2.0907    0.0533 C   0  0  0  0  0
    9.2852   -1.3449   -0.6591 C   0  0  0  0  0
    8.7747   -0.0847   -0.8377 N   0  0  0  0  0
    7.5927   -0.0370   -0.2418 C   0  0  0  0  0
    6.8429    1.2211   -0.1041 C   0  0  0  0  0
    6.8497    2.1312   -1.1709 C   0  0  0  0  0
    6.1643    3.3458   -1.0855 C   0  0  0  0  0
    5.4672    3.6834    0.0781 C   0  0  0  0  0
    5.4706    2.7890    1.1536 C   0  0  0  0  0
    6.1709    1.5798    1.0716 C   0  0  0  0  0
    4.6971    4.9686    0.1479 C   0  0  0  0  0
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   11.4800    0.4962   -1.6251 C   0  0  0  0  0
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   11.8001    2.3609   -0.0808 O   0  0  0  0  0
   12.2619    2.8081    1.1879 C   0  0  0  0  0
   12.2677    4.3247    1.2998 C   0  0  0  0  0
   11.9499    5.1461    0.4577 O   0  0  0  0  0
   12.6988    4.7382    2.5140 O   0  0  0  0  0
   14.6289    1.3540   -3.5261 C   0  0  0  0  0
   15.9866    1.2353   -3.2166 C   0  0  0  0  0
   16.9578    1.9854   -3.9009 C   0  0  0  0  0
   18.3240    1.9074   -3.5743 C   0  0  0  0  0
   19.2590    2.6796   -4.2614 C   0  0  0  0  0
   18.8355    3.5279   -5.2779 C   0  0  0  0  0
   17.4777    3.6007   -5.6016 C   0  0  0  0  0
   16.5256    2.8465   -4.9289 C   0  0  0  0  0
   15.2331    2.9651   -5.2666 N   0  0  0  0  0
   14.3287    2.2381   -4.5623 C   0  0  0  0  0
    0.5535   -0.0111   -1.9048 H   0  0  0  0  0
    0.1449   -0.0415   -0.1717 H   0  0  0  0  0
    0.3355   -1.5553   -1.0473 H   0  0  0  0  0
    2.5662    0.4686   -0.4845 H   0  0  0  0  0
    2.7446   -1.0537   -1.4209 H   0  0  0  0  0
    2.7072   -3.0823    2.3314 H   0  0  0  0  0
    4.8632   -4.0796    3.0247 H   0  0  0  0  0
    6.9701   -3.2695    2.0707 H   0  0  0  0  0
    4.7624   -0.4512   -0.3658 H   0  0  0  0  0
    8.4029   -3.1320    0.3413 H   0  0  0  0  0
    7.4020    1.8979   -2.0798 H   0  0  0  0  0
    6.1881    4.0292   -1.9315 H   0  0  0  0  0
    4.9350    3.0299    2.0695 H   0  0  0  0  0
    6.1780    0.9259    1.9404 H   0  0  0  0  0
    3.7349    4.8549   -0.3611 H   0  0  0  0  0
    5.2576    5.7812   -0.3264 H   0  0  0  0  0
    4.5105    5.2638    1.1857 H   0  0  0  0  0
   12.7285   -2.6098   -2.3585 H   0  0  0  0  0
   13.3805   -1.5840   -1.0801 H   0  0  0  0  0
   14.6780   -1.2336   -3.0985 H   0  0  0  0  0
   13.2280   -0.9686   -4.0814 H   0  0  0  0  0
   12.3503    2.2780   -2.5358 H   0  0  0  0  0
   11.8216    1.0430   -3.6898 H   0  0  0  0  0
   10.4681    0.8586   -1.8026 H   0  0  0  0  0
   12.9617    0.6478   -0.0343 H   0  0  0  0  0
   11.2998    0.4634    0.5463 H   0  0  0  0  0
   13.2894    2.4620    1.3469 H   0  0  0  0  0
   11.6037    2.4106    1.9675 H   0  0  0  0  0
   12.6608    5.7157    2.4422 H   0  0  0  0  0
   16.2864    0.5809   -2.4021 H   0  0  0  0  0
   18.6625    1.2505   -2.7767 H   0  0  0  0  0
   20.3127    2.6221   -4.0013 H   0  0  0  0  0
   19.5540    4.1378   -5.8191 H   0  0  0  0  0
   17.1505    4.2696   -6.3940 H   0  0  0  0  0
   13.3061    2.3990   -4.8890 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
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  2  3  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  7  2  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 54  1  0  0  0
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 45 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL508004

>  <PubChem CID>
44562306

>  <Formula>
C35H35N5O5

>  <Molecular Weight>
605.695000

>  <IUPAC Name>
2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4COCC(=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]4COCC(=O)O)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m1/s1

>  <InChI Key>
KHDLAMAZCPGXIN-GDLZYMKVSA-N

