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canSAR1267385
FEATURES
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NAMES
    SMILES
    COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCCCCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
    InChI
    InChI=1S/C42H50N6O9S/c1-42(2,3)57-41(52)44-33-21-13-8-6-5-7-9-16-26-58(53,54)48-38(49)31-19-14-15-20-32(31)43-40(51)36(47-39(33)50)28-22-24-30(25-23-28)56-35-27-34(55-4)45-37(46-35)29-17-11-10-12-18-29/h10-12,14-15,17-20,22-25,27,33,36H,5-9,13,16,21,26H2,1-4H3,(H,43,51)(H,44,52)(H,47,50)(H,48,49)/t33-,36?/m1/s1
    MOLECULAR FORMULA
    C42H50N6O9S
    CROSS REFERENCES
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    canSAR1267385

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 814.34
    AlogP 6.83
    HBond donors 4
    HBond acceptors 15
    Atoms 108
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1267385.