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canSAR1012834
FEATURES
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NAMES
    SMILES
    COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4cc(Br)ccc4Cl)N3[C@@H](C#N)[C@H](C2)N1C
    InChI
    InChI=1S/C33H30BrClN4O7/c1-13-27(40)17-10-21-26-25-18(28(41)14(2)32(46-5)30(25)43)9-20(38(26)3)22(11-36)39(21)23(24(17)29(42)31(13)45-4)12-37-33(44)16-8-15(34)6-7-19(16)35/h6-8,20-23,26H,9-10,12H2,1-5H3,(H,37,44)/t20-,21-,22-,23-,26-/m0/s1
    MOLECULAR FORMULA
    C33H30BrClN4O7
    CROSS REFERENCES
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    canSAR1012834

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 708.10
    AlogP 2.99
    HBond donors 1
    HBond acceptors 11
    Atoms 76
    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 canSAR1012834.