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canSAR2047500
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NAMES
    SMILES
    CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5CCN(CC(F)F)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
    InChI
    InChI=1S/C45H49ClF2N8O6S/c1-45(2)14-11-31(38(24-45)29-3-5-32(46)6-4-29)26-53-17-19-55(20-18-53)34-7-9-37(41(22-34)62-35-21-30-12-15-49-43(30)50-25-35)44(57)52-63(60,61)36-8-10-39(40(23-36)56(58)59)51-33-13-16-54(27-33)28-42(47)48/h3-10,12,15,21-23,25,33,42,51H,11,13-14,16-20,24,26-28H2,1-2H3,(H,49,50)(H,52,57)/t33-/m0/s1
    MOLECULAR FORMULA
    C45H49ClF2N8O6S
    CROSS REFERENCES
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    canSAR2047500

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 902.32
    AlogP 8.57
    HBond donors 3
    HBond acceptors 14
    Atoms 112
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR2047500.