
 CHEMBL158311

 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL158311

>  <PubChem CID>
15678853

>  <Formula>
C34H40N8O2S2

>  <Molecular Weight>
656.868000

>  <IUPAC Name>
1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CCCCCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CCCCCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C34H40N8O2S2/c43-31(42-30-15-6-5-13-28(30)33(44)39-29-14-10-17-35-32(29)42)24-41-21-19-40(20-22-41)18-8-4-2-1-3-7-16-36-34(46)38-27-12-9-11-26(23-27)37-25-45/h5-6,9-15,17,23H,1-4,7-8,16,18-22,24H2,(H,39,44)(H2,36,38,46)

>  <InChI Key>
AMKANZICHZVXTJ-UHFFFAOYSA-N

