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canSAR987855
FEATURES
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NAMES
    SMILES
    COc1cc2c(cc1O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4
    InChI
    InChI=1S/C47H45N5O13S/c1-21-12-26-14-29-30(17-48)51-31-18-62-46(57)47(28-16-33(60-5)32(54)15-24(28)10-11-50(47)45(56)25-8-7-9-27(13-25)52(58)59)19-66-44(38(51)37(49(29)4)34(26)39(55)40(21)61-6)36-35(31)43-42(63-20-64-43)22(2)41(36)65-23(3)53/h7-9,12-13,15-16,29-31,37-38,44,54-55H,10-11,14,18-20H2,1-6H3/t29-,30-,31+,37+,38+,44+,47+/m0/s1
    MOLECULAR FORMULA
    C47H45N5O13S
    CROSS REFERENCES
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    canSAR987855

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 919.27
    AlogP 5.45
    HBond donors 2
    HBond acceptors 18
    Atoms 111
    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 canSAR987855.