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canSAR987897
FEATURES
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NAMES
    SMILES
    COc1cc2c(cc1O)CCN(C(=O)c1cccc3ncccc13)[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/C50H47N5O11S/c1-23-15-27-16-32-33(19-51)55-34-20-63-49(60)50(30-18-36(61-5)35(57)17-26(30)12-14-54(50)48(59)29-9-7-11-31-28(29)10-8-13-52-31)21-67-47(41(55)40(53(32)4)37(27)42(58)43(23)62-6)39-38(34)46-45(64-22-65-46)24(2)44(39)66-25(3)56/h7-11,13,15,17-18,32-34,40-41,47,57-58H,12,14,16,20-22H2,1-6H3/t32-,33-,34+,40+,41+,47+,50+/m0/s1
    MOLECULAR FORMULA
    C50H47N5O11S
    CROSS REFERENCES
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    canSAR987897

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 925.30
    AlogP 6.09
    HBond donors 2
    HBond acceptors 16
    Atoms 114
    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 canSAR987897.