
 MLS000092917

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M  END

>  <Chemical Name>
MLS000092917

>  <PubChem CID>
3244338

>  <Formula>
C22H29N5O3S

>  <Molecular Weight>
443.566000

>  <IUPAC Name>
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)pentanamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC3=C2NC(=S)N(C3=O)CCCCC(=O)NCCN4CCCC4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC3=C2NC(=S)N(C3=O)CCCCC(=O)NCCN4CCCC4

>  <InChI Std. ID>
InChI=1S/C22H29N5O3S/c1-30-15-7-8-17-16(14-15)19-20(24-17)21(29)27(22(31)25-19)12-3-2-6-18(28)23-9-13-26-10-4-5-11-26/h7-8,14,24H,2-6,9-13H2,1H3,(H,23,28)(H,25,31)

>  <InChI Key>
ABRYDOSFOASSTA-UHFFFAOYSA-N

