
 CHEMBL1164988

 56 59  0  0  0  0  0  0  0  0999 V2000
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    8.6770    4.5497    0.2726 Cl  0  0  0  0  0
    3.1573    3.9527   -1.6333 O   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1164988

>  <PubChem CID>
136016373

>  <Formula>
C26H20ClN5O3S

>  <Molecular Weight>
517.988000

>  <IUPAC Name>
N-[4-[3-(3-aminopropanoylamino)phenyl]-6-(5-chloro-2-hydroxyphenyl)-3-cyanopyridin-2-yl]thiophene-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)CCN)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CS3)C4=C(C=CC(=C4)Cl)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)CCN)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CS3)C4=C(C=CC(=C4)Cl)O

>  <InChI Std. ID>
InChI=1S/C26H20ClN5O3S/c27-16-6-7-22(33)19(12-16)21-13-18(15-3-1-4-17(11-15)30-24(34)8-9-28)20(14-29)25(31-21)32-26(35)23-5-2-10-36-23/h1-7,10-13,33H,8-9,28H2,(H,30,34)(H,31,32,35)

>  <InChI Key>
DTJMNATYCITOOF-UHFFFAOYSA-N

