
 VU0152117

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    4.8801    2.2499    1.1783 S   0  0  0  0  0
    3.8584    4.6803    0.5321 C   0  0  0  0  0
    4.5194    5.2946    1.3651 O   0  0  0  0  0
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M  END

>  <Chemical Name>
VU0152117

>  <PubChem CID>
45142469

>  <Formula>
C22H28N4O3S

>  <Molecular Weight>
428.551000

>  <IUPAC Name>
3-amino-6-[3-(dimethylamino)propoxy]-N-[(4-methoxyphenyl)methyl]-4-methylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)OC)N)OCCCN(C)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)OC)N)OCCCN(C)C

>  <InChI Std. ID>
InChI=1S/C22H28N4O3S/c1-14-12-17(29-11-5-10-26(2)3)25-22-18(14)19(23)20(30-22)21(27)24-13-15-6-8-16(28-4)9-7-15/h6-9,12H,5,10-11,13,23H2,1-4H3,(H,24,27)

>  <InChI Key>
JOVNETVRCHVSAD-UHFFFAOYSA-N

