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canSAR112866
FEATURES
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NAMES
    SMILES
    C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O
    InChI
    InChI=1S/C43H55N3O13/c1-10-15-44-42(54)58-38-23(4)27(55-9)14-18-57-43(8)40(52)30-28-29(35(49)26(7)39(30)59-43)36(50)31(32(37(28)51)46-16-19-56-20-17-46)45-41(53)22(3)13-11-12-21(2)33(47)24(5)34(48)25(38)6/h10-14,18,21,23-25,27,33-34,38,47-49H,1,15-17,19-20H2,2-9H3,(H,44,54)(H,45,53)/b12-11+,18-14+,22-13-/t21-,23+,24+,25+,27-,33-,34+,38+,43-/m0/s1
    MOLECULAR FORMULA
    C43H55N3O13
    CROSS REFERENCES
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    canSAR112866

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 821.37
    AlogP 3.64
    HBond donors 5
    HBond acceptors 16
    Atoms 114
    Contains toxicophore No
    Contains PAINS Yes
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR112866.