
 CHEMBL3358676

 55 58  0  0  0  0  0  0  0  0999 V2000
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    1.7535   -2.3973    0.2585 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3358676

>  <PubChem CID>
86291694

>  <Formula>
C22H25BrN4O2S

>  <Molecular Weight>
489.432000

>  <IUPAC Name>
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(3-bromothieno[3,2-b]pyridin-7-yl)urea

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1(CC2=CC=CC=C2)O)CCNC(=O)NC3=C4C(=NC=C3)C(=CS4)Br

>  <Isomeric SMILES>
C1CN(CCC1(CC2=CC=CC=C2)O)CCNC(=O)NC3=C4C(=NC=C3)C(=CS4)Br

>  <InChI Std. ID>
InChI=1S/C22H25BrN4O2S/c23-17-15-30-20-18(6-9-24-19(17)20)26-21(28)25-10-13-27-11-7-22(29,8-12-27)14-16-4-2-1-3-5-16/h1-6,9,15,29H,7-8,10-14H2,(H2,24,25,26,28)

>  <InChI Key>
FAIMTXULCHXHME-UHFFFAOYSA-N

