
 CHEMBL281318

 98102  0  0  0  0  0  0  0  0999 V2000
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    2.4679    1.7005    1.9586 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL281318

>  <PubChem CID>
44280028

>  <Formula>
C38H44N10O4S2

>  <Molecular Weight>
768.956000

>  <IUPAC Name>
N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-6-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetyl]amino]hexanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C38H44N10O4S2/c1-48-30-16-8-7-15-29(30)33(26-12-4-2-5-13-26)45-34(35(48)51)46-37(52)43-27-14-10-11-25(21-27)22-32(50)41-18-9-3-6-17-31(49)42-19-20-53-23-28-24-54-38(44-28)47-36(39)40/h2,4-5,7-8,10-16,21,24,34H,3,6,9,17-20,22-23H2,1H3,(H,41,50)(H,42,49)(H2,43,46,52)(H4,39,40,44,47)/t34-/m0/s1

>  <InChI Key>
OWBVDAUZBZRFGZ-UMSFTDKQSA-N

