
 CHEMBL3593814

 68 71  0  0  0  0  0  0  0  0999 V2000
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    6.5160    0.4393   -0.7667 H   0  0  0  0  0
    3.8158    5.6994   -0.3701 H   0  0  0  0  0
    7.9033    4.8466    0.5876 H   0  0  0  0  0
    6.1884    9.7019   -0.1004 H   0  0  0  0  0
    8.6830    8.8658   -0.2915 H   0  0  0  0  0
    8.6468    9.2217    1.4402 H   0  0  0  0  0
    8.3828   11.5979    2.2136 H   0  0  0  0  0
    8.4821   12.9905   -2.5869 H   0  0  0  0  0
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    7.9267   16.0471    0.8922 H   0  0  0  0  0
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  1  2  1  0  0  0
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  4  5  1  0  0  0
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 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3593814

>  <PubChem CID>
122182189

>  <Formula>
C29H29ClN4O5

>  <Molecular Weight>
549.024000

>  <IUPAC Name>
5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(C)(C)C#CC1=CC(=C(N=C1)NCC2=CC3=C(C=C2)OCO3)C(=O)NCC4=CC(=C(C=C4)OC)Cl

>  <Isomeric SMILES>
CC(=O)NC(C)(C)C#CC1=CC(=C(N=C1)NCC2=CC3=C(C=C2)OCO3)C(=O)NCC4=CC(=C(C=C4)OC)Cl

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O5/c1-18(35)34-29(2,3)10-9-21-11-22(28(36)33-16-19-5-7-24(37-4)23(30)12-19)27(32-15-21)31-14-20-6-8-25-26(13-20)39-17-38-25/h5-8,11-13,15H,14,16-17H2,1-4H3,(H,31,32)(H,33,36)(H,34,35)

>  <InChI Key>
BGPPRIKWURCTLF-UHFFFAOYSA-N

