
 CHEMBL48456

 77 79  0  0  0  0  0  0  0  0999 V2000
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    6.6256    1.7653    4.4325 H   0  0  0  0  0
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    6.5045   -0.2953    2.1634 H   0  0  0  0  0
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    9.0132    8.0884    1.8887 H   0  0  0  0  0
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   11.6483    8.5210    8.4227 H   0  0  0  0  0
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   11.3918   10.8252    7.2548 H   0  0  0  0  0
   10.3963   11.4000    8.6136 H   0  0  0  0  0
    9.7836   11.4592    6.9478 H   0  0  0  0  0
    6.1959    8.1865    0.5501 H   0  0  0  0  0
    4.7991    7.2545    0.0409 H   0  0  0  0  0
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    6.8984    8.4815   -1.8574 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL48456

>  <PubChem CID>
44294315

>  <Formula>
C29H39ClN4O3S

>  <Molecular Weight>
559.166000

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

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCOC1=CC(=NC(=C1)NCC2=CC(=CC(=C2)Cl)NC(=O)OC(C)C)CCC3=NC(=C(S3)CC)C

>  <Isomeric SMILES>
CCCCCOC1=CC(=NC(=C1)NCC2=CC(=CC(=C2)Cl)NC(=O)OC(C)C)CCC3=NC(=C(S3)CC)C

>  <InChI Std. ID>
InChI=1S/C29H39ClN4O3S/c1-6-8-9-12-36-25-16-23(10-11-28-32-20(5)26(7-2)38-28)33-27(17-25)31-18-21-13-22(30)15-24(14-21)34-29(35)37-19(3)4/h13-17,19H,6-12,18H2,1-5H3,(H,31,33)(H,34,35)

>  <InChI Key>
AITMCGFJWPXKEX-UHFFFAOYSA-N

