
 CHEMBL280980

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL280980

>  <PubChem CID>
44280495

>  <Formula>
C31H31N9O3S2

>  <Molecular Weight>
641.769000

>  <IUPAC Name>
N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H31N9O3S2/c1-40-24-13-6-5-12-23(24)25(19-8-3-2-4-9-19)37-26(28(40)42)38-30(43)35-21-11-7-10-20(16-21)27(41)34-14-15-44-17-22-18-45-31(36-22)39-29(32)33/h2-13,16,18,26H,14-15,17H2,1H3,(H,34,41)(H2,35,38,43)(H4,32,33,36,39)/t26-/m0/s1

>  <InChI Key>
KPVDSHPOPXBPGL-SANMLTNESA-N

