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canSAR780563
FEATURES
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NAMES
    SMILES
    CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
    InChI
    InChI=1S/C81H110N16O16S2/c1-47(2)85-42-54-33-31-53(32-34-54)40-63-75(106)95-68(48(3)99)78(109)93-64(39-52-25-13-8-14-26-52)76(107)96-69(49(4)100)79(110)94-66(44-98)80(111)97(5)67(77(108)88-60(81(112)113)30-18-20-36-83)46-115-114-45-57(84)70(101)87-59(29-17-19-35-82)71(102)89-61(37-50-21-9-6-10-22-50)72(103)90-62(38-51-23-11-7-12-24-51)73(104)92-65(74(105)91-63)41-55-43-86-58-28-16-15-27-56(55)58/h6-16,21-28,31-34,43,47-49,57,59-69,85-86,98-100H,17-20,29-30,35-42,44-46,82-84H2,1-5H3,(H,87,101)(H,88,108)(H,89,102)(H,90,103)(H,91,105)(H,92,104)(H,93,109)(H,94,110)(H,95,106)(H,96,107)(H,112,113)/t48-,49-,57-,59-,60+,61-,62+,63+,64+,65+,66+,67+,68-,69-/m1/s1
    MOLECULAR FORMULA
    C81H110N16O16S2
    CROSS REFERENCES
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    canSAR780563

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1626.77
    AlogP -0.33
    HBond donors 22
    HBond acceptors 32
    Atoms 225
    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 canSAR780563.