
 CHEMBL564536

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.4674    2.2034    0.7488 C   0  0  0  0  0
    1.2680    1.3421    1.7139 C   0  0  0  0  0
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    4.7019    0.5365    0.3358 N   0  0  0  0  0
    5.0880    1.5874    1.0269 C   0  0  0  0  0
    3.8515    2.3834    1.9080 S   0  0  0  0  0
    6.4968    2.0880    1.0667 C   0  0  0  0  0
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    5.3907    8.8545   -3.8467 C   0  0  0  0  0
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    2.7097   -0.7989   -0.2347 C   0  0  0  0  0
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    0.5000    1.7972   -0.2678 H   0  0  0  0  0
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    0.8324    0.3364    1.7462 H   0  0  0  0  0
    1.1762    1.7494    2.7280 H   0  0  0  0  0
    7.1333    1.2999    1.4894 H   0  0  0  0  0
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    6.8987    1.5944   -1.0151 H   0  0  0  0  0
   11.9149    4.3762   -0.3478 H   0  0  0  0  0
    9.2395    1.0202   -0.6008 H   0  0  0  0  0
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   14.1756    1.0740   -3.0971 H   0  0  0  0  0
   14.5726    1.4796   -1.4209 H   0  0  0  0  0
   12.9652   -1.4639   -0.1252 H   0  0  0  0  0
   13.8386    0.0104    0.3237 H   0  0  0  0  0
   11.0282   -0.1803   -0.8962 H   0  0  0  0  0
   11.3961    0.2508    0.7991 H   0  0  0  0  0
   10.9298    6.3593    0.3875 H   0  0  0  0  0
    8.1144    6.2132    1.0667 H   0  0  0  0  0
   10.4005    7.9928    2.0123 H   0  0  0  0  0
    9.9698    6.4177    2.6861 H   0  0  0  0  0
    8.8234    7.7578    2.7943 H   0  0  0  0  0
    7.7648    6.6454   -1.5913 H   0  0  0  0  0
    6.4455   10.7277   -2.0603 H   0  0  0  0  0
    8.7652    9.6272    1.3518 H   0  0  0  0  0
    6.5641    7.2741   -3.4835 H   0  0  0  0  0
    3.5717    9.4836   -5.4596 H   0  0  0  0  0
    4.2478    7.0509   -7.1906 H   0  0  0  0  0
    4.7584    8.7097   -7.4734 H   0  0  0  0  0
    3.0359    8.2922   -7.5905 H   0  0  0  0  0
    2.9109    6.5153   -4.9991 H   0  0  0  0  0
    1.7228    7.7669   -5.4377 H   0  0  0  0  0
    2.5710    7.8223   -3.8764 H   0  0  0  0  0
    1.8283   -0.4661   -0.7916 H   0  0  0  0  0
    2.4038   -1.5741    0.4744 H   0  0  0  0  0
    3.4094   -1.2454   -0.9483 H   0  0  0  0  0
  1  2  1  0  0  0
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 32 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL564536

>  <PubChem CID>
9959777

>  <Formula>
C29H38ClN5O3S

>  <Molecular Weight>
572.165000

>  <IUPAC Name>
propan-2-yl N-[3-chloro-5-[1-[[6-[2-(5-ethyl-4-methyl-1,3-thiazol-2-yl)ethyl]-4-morpholin-4-ylpyridin-2-yl]amino]ethyl]phenyl]carbamate

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=C(N=C(S1)CCC2=NC(=CC(=C2)N3CCOCC3)NC(C)C4=CC(=CC(=C4)Cl)NC(=O)OC(C)C)C

>  <Isomeric SMILES>
CCC1=C(N=C(S1)CCC2=NC(=CC(=C2)N3CCOCC3)NC(C)C4=CC(=CC(=C4)Cl)NC(=O)OC(C)C)C

>  <InChI Std. ID>
InChI=1S/C29H38ClN5O3S/c1-6-26-20(5)32-28(39-26)8-7-23-16-25(35-9-11-37-12-10-35)17-27(33-23)31-19(4)21-13-22(30)15-24(14-21)34-29(36)38-18(2)3/h13-19H,6-12H2,1-5H3,(H,31,33)(H,34,36)

>  <InChI Key>
AZGZXUZMWKHDDH-UHFFFAOYSA-N

