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canSAR1062151
FEATURES
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NAMES
    SMILES
    CCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
    InChI
    InChI=1S/C53H58ClF3N6O7S3/c1-3-25-63-36(2)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(33-38)62-31-29-61(30-32-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(34-46)72(67,68)53(55,56)57)58-41(35-71-45-10-5-4-6-11-45)22-26-60-27-23-44(64)24-28-60/h4-21,33-34,41,44,58-59,64H,3,22-32,35H2,1-2H3,(H,65,66)/t41-/m1/s1
    MOLECULAR FORMULA
    C53H58ClF3N6O7S3
    CROSS REFERENCES
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    canSAR1062151

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1078.32
    AlogP 10.73
    HBond donors 4
    HBond acceptors 13
    Atoms 131
    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 canSAR1062151.