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canSAR220321
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NAMES
    SMILES
    COc1cccc(N2CCN(C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]3CC[C@@H](C/C=C(C)/C=C/[C@@H]4C[C@]5(CO5)CC(C)(C)O4)CC3)CC2)c1
    InChI
    InChI=1S/C37H53N3O6/c1-27(10-17-33-24-37(26-44-37)25-36(3,4)46-33)9-12-29-13-15-30(16-14-29)38-34(41)18-11-28(2)45-35(42)40-21-19-39(20-22-40)31-7-6-8-32(23-31)43-5/h6-11,17-18,23,28-30,33H,12-16,19-22,24-26H2,1-5H3,(H,38,41)/b17-10+,18-11-,27-9+/t28-,29-,30+,33+,37+/m0/s1
    MOLECULAR FORMULA
    C37H53N3O6
    CROSS REFERENCES
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    canSAR220321

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 635.39
    AlogP 6.19
    HBond donors 1
    HBond acceptors 9
    Atoms 99
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR220321.