
 CHEMBL259479

 76 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL259479

>  <PubChem CID>
44451166

>  <Formula>
C31H33ClN6O4S

>  <Molecular Weight>
621.153000

>  <IUPAC Name>
6-[4-[1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]oxyphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OC(C)(C)C(=O)N4CCN(CC4)C5=NC6=C(S5)C=C(C=C6)Cl

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OC(C)(C)C(=O)N4CCN(CC4)C5=NC6=C(S5)C=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C31H33ClN6O4S/c1-5-12-38-24-18-23(33-26(24)27(39)35(4)30(38)41)19-6-9-21(10-7-19)42-31(2,3)28(40)36-13-15-37(16-14-36)29-34-22-11-8-20(32)17-25(22)43-29/h6-11,17-18,33H,5,12-16H2,1-4H3

>  <InChI Key>
AIVHUDXQWUQKOR-UHFFFAOYSA-N

