
 CHEMBL262125

 92 96  0  0  0  0  0  0  0  0999 V2000
    8.7074    2.3147   -2.7830 C   0  0  0  0  0
    7.5861    1.6724   -2.1105 N   0  0  0  0  0
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    8.2944   -8.9258   -0.4448 H   0  0  0  0  0
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    3.6503    3.4127   -2.6006 H   0  0  0  0  0
    1.3537    3.8246   -3.3877 H   0  0  0  0  0
   -0.3074    1.9830   -3.4270 H   0  0  0  0  0
    0.3409   -0.2906   -2.6709 H   0  0  0  0  0
    2.6325   -0.7198   -1.8498 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL262125

>  <PubChem CID>
44280029

>  <Formula>
C36H40N10O4S2

>  <Molecular Weight>
740.902000

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

>  <XlogP>
2.3

>  <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)NCCCC(=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)NCCCC(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H40N10O4S2/c1-46-28-14-6-5-13-27(28)31(24-10-3-2-4-11-24)43-32(33(46)49)44-35(50)41-25-12-7-9-23(19-25)20-30(48)39-16-8-15-29(47)40-17-18-51-21-26-22-52-36(42-26)45-34(37)38/h2-7,9-14,19,22,32H,8,15-18,20-21H2,1H3,(H,39,48)(H,40,47)(H2,41,44,50)(H4,37,38,42,45)/t32-/m0/s1

>  <InChI Key>
DZXJXMVVPYPVPL-YTTGMZPUSA-N

