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canSAR1155957
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@@H]1[C@@H](NC(=N)N)CC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
    InChI
    InChI=1S/C36H66N8O14S2/c1-19(47)41-25-21(43-33(37)38)15-35(31(53)54,57-29(25)27(51)23(49)17-45)59-13-11-9-7-5-3-4-6-8-10-12-14-60-36(32(55)56)16-22(44-34(39)40)26(42-20(2)48)30(58-36)28(52)24(50)18-46/h21-30,45-46,49-52H,3-18H2,1-2H3,(H,41,47)(H,42,48)(H,53,54)(H,55,56)(H4,37,38,43)(H4,39,40,44)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,35?,36?/m0/s1
    MOLECULAR FORMULA
    C36H66N8O14S2
    CROSS REFERENCES
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    canSAR1155957

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 898.41
    AlogP -2.37
    HBond donors 18
    HBond acceptors 22
    Atoms 126
    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 canSAR1155957.