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canSAR1502666
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NAMES
    SMILES
    CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC
    InChI
    InChI=1S/C26H30N2O5S3/c1-5-18(14-25-27(6-2)21-16-19(32-3)8-10-23(21)34-25)15-26-28(12-7-13-36(29,30)31)22-17-20(33-4)9-11-24(22)35-26/h8-11,14-17H,5-7,12-13H2,1-4H3
    MOLECULAR FORMULA
    C26H30N2O5S3
    CROSS REFERENCES
    1502666 logo

    canSAR1502666

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 546.13
    AlogP 5.41
    HBond donors 0
    HBond acceptors 7
    Atoms 66
    Contains toxicophore Yes
    Contains PAINS Yes
    Commercially available Yes
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1502666.