
 CHEMBL505432

 83 88  0  0  0  0  0  0  0  0999 V2000
    4.7802    3.1572    5.2010 C   0  0  0  0  0
    5.5928    2.1494    4.4111 C   0  0  0  0  0
    4.8227    0.9525    4.2874 O   0  0  0  0  0
    5.4080   -0.0944    3.6270 C   0  0  0  0  0
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    5.1260   -2.3927    2.9155 C   0  0  0  0  0
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    7.1655   -1.2076    2.3675 C   0  0  0  0  0
    6.6610   -0.0671    3.0123 C   0  0  0  0  0
    8.4364   -1.1634    1.7235 N   0  0  0  0  0
    8.7738   -1.9008    0.6089 C   0  0  0  0  0
    9.9347   -1.3552    0.1002 C   0  0  0  0  0
   10.4066   -0.4154    0.9858 N   0  0  0  0  0
    9.5398   -0.3476    1.9858 C   0  0  0  0  0
    9.8033    0.4603    3.1861 C   0  0  0  0  0
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   10.7145    2.5038    4.1486 C   0  0  0  0  0
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    9.8250    0.7938    5.5947 C   0  0  0  0  0
    9.5325   -0.0008    4.4808 C   0  0  0  0  0
   10.7320    2.9078    6.6275 C   0  0  0  0  0
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   10.2056   -2.8063   -1.7050 O   0  0  0  0  0
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   14.3320   -1.7871    1.8623 C   0  0  0  0  0
   13.0209    1.8263   -4.7308 C   0  0  0  0  0
   13.4711    1.4293   -5.9971 C   0  0  0  0  0
   13.7136    2.3536   -7.0317 C   0  0  0  0  0
   14.1217    1.9409   -8.3135 C   0  0  0  0  0
   14.3335    2.8774   -9.3230 C   0  0  0  0  0
   14.1495    4.2286   -9.0541 C   0  0  0  0  0
   13.7551    4.6347   -7.7756 C   0  0  0  0  0
   13.5309    3.7192   -6.7552 C   0  0  0  0  0
   13.1508    4.1506   -5.5454 N   0  0  0  0  0
   12.9219    3.2145   -4.5836 C   0  0  0  0  0
    5.3298    4.0974    5.3116 H   0  0  0  0  0
    4.5432    2.7673    6.1965 H   0  0  0  0  0
    3.8274    3.3617    4.7013 H   0  0  0  0  0
    6.5281    1.9474    4.9454 H   0  0  0  0  0
    5.8058    2.5663    3.4204 H   0  0  0  0  0
    3.6665   -1.2867    4.0463 H   0  0  0  0  0
    4.5197   -3.2944    2.8776 H   0  0  0  0  0
    6.7308   -3.2747    1.8185 H   0  0  0  0  0
    7.2246    0.8569    2.9929 H   0  0  0  0  0
    8.1253   -2.6547    0.1843 H   0  0  0  0  0
   10.6598    2.0872    2.0441 H   0  0  0  0  0
   11.1896    3.4722    4.0001 H   0  0  0  0  0
    9.5866    0.4215    6.5891 H   0  0  0  0  0
    9.0941   -0.9824    4.6439 H   0  0  0  0  0
    9.9148    3.6170    6.7924 H   0  0  0  0  0
   11.6621    3.4659    6.4756 H   0  0  0  0  0
   10.8609    2.3024    7.5310 H   0  0  0  0  0
   11.7293   -2.3442   -3.3431 H   0  0  0  0  0
   13.2123   -1.6357   -2.7152 H   0  0  0  0  0
   12.6474   -0.8401   -4.9711 H   0  0  0  0  0
   11.0910   -0.1971   -4.4205 H   0  0  0  0  0
   12.8992    2.2057   -2.0346 H   0  0  0  0  0
   11.2556    1.8977   -2.6281 H   0  0  0  0  0
   11.2566    0.8454   -0.6461 H   0  0  0  0  0
   12.1216   -0.0968    1.1803 H   0  0  0  0  0
   15.0740    0.1873    1.4637 H   0  0  0  0  0
   12.9141   -0.1838    3.6105 H   0  0  0  0  0
   13.6662    1.3550    3.1693 H   0  0  0  0  0
   14.6426    0.0712    3.9016 H   0  0  0  0  0
   13.4112   -2.2901    2.1786 H   0  0  0  0  0
   15.1281   -2.0593    2.5621 H   0  0  0  0  0
   14.5989   -2.1801    0.8758 H   0  0  0  0  0
   13.6658    0.3831   -6.2067 H   0  0  0  0  0
   14.2667    0.8859   -8.5314 H   0  0  0  0  0
   14.6401    2.5528  -10.3140 H   0  0  0  0  0
   14.3111    4.9694   -9.8328 H   0  0  0  0  0
   13.6169    5.6929   -7.5690 H   0  0  0  0  0
   12.6257    3.6674   -3.6438 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL505432

>  <PubChem CID>
44562314

>  <Formula>
C36H38N6O3

>  <Molecular Weight>
602.739000

>  <IUPAC Name>
(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C36H38N6O3/c1-5-45-30-11-8-10-28(20-30)42-22-32(39-34(42)26-15-13-25(4)14-16-26)36(44)41-18-17-40(23-33(41)35(43)38-24(2)3)29-19-27-9-6-7-12-31(27)37-21-29/h6-16,19-22,24,33H,5,17-18,23H2,1-4H3,(H,38,43)/t33-/m0/s1

>  <InChI Key>
BWNREFLJTMQEQW-XIFFEERXSA-N

