
 CHEMBL3114488

 96101  0  0  0  0  0  0  0  0999 V2000
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    3.3234    4.2195    7.9218 H   0  0  0  0  0
    3.6127    5.5262    6.7541 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3114488

>  <PubChem CID>
59555331

>  <Formula>
C36H50N6O3S

>  <Molecular Weight>
646.895000

>  <IUPAC Name>
3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)CCN1C(SC(C1=O)CC(=O)N2CCC(CC2)N3CCC4=CC=CC=C4NC3=O)C5=CC=CC=C5N6CCN(CC6)C

>  <Isomeric SMILES>
CC(C)(C)CCN1C(SC(C1=O)CC(=O)N2CCC(CC2)N3CCC4=CC=CC=C4NC3=O)C5=CC=CC=C5N6CCN(CC6)C

>  <InChI Std. ID>
InChI=1S/C36H50N6O3S/c1-36(2,3)16-20-42-33(44)31(46-34(42)28-10-6-8-12-30(28)39-23-21-38(4)22-24-39)25-32(43)40-17-14-27(15-18-40)41-19-13-26-9-5-7-11-29(26)37-35(41)45/h5-12,27,31,34H,13-25H2,1-4H3,(H,37,45)

>  <InChI Key>
BVBKKSBNHAKHEX-UHFFFAOYSA-N

