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canSAR1204840
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NAMES
    SMILES
    COC(CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1)OC
    InChI
    InChI=1S/C39H50N4O8S/c1-23-16-27(40-20-32(49-5)50-6)17-24(2)35(23)51-21-31(45)41-29(18-25-12-8-7-9-13-25)34(46)38(48)43-22-52-39(3,4)36(43)37(47)42-33-28-15-11-10-14-26(28)19-30(33)44/h7-17,29-30,32-34,36,40,44,46H,18-22H2,1-6H3,(H,41,45)(H,42,47)/t29-,30+,33-,34-,36+/m0/s1
    MOLECULAR FORMULA
    C39H50N4O8S
    CROSS REFERENCES
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    canSAR1204840

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 734.33
    AlogP 3.26
    HBond donors 5
    HBond acceptors 12
    Atoms 102
    Contains toxicophore Yes
    Contains PAINS Yes
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1204840.