
 CHEMBL420739

 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL420739

>  <PubChem CID>
15050942

>  <Formula>
C25H24N6O2S

>  <Molecular Weight>
472.567000

>  <IUPAC Name>
4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]-N-phenylpiperazine-1-carbothioamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)C(=S)NC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)C(=S)NC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H24N6O2S/c32-22(17-29-13-15-30(16-14-29)25(34)27-18-7-2-1-3-8-18)31-21-11-5-4-9-19(21)24(33)28-20-10-6-12-26-23(20)31/h1-12H,13-17H2,(H,27,34)(H,28,33)

>  <InChI Key>
HYJMOLTXBOXNCT-UHFFFAOYSA-N

