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canSAR786429
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)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
    InChI
    InChI=1S/C74H95IN14O16S2/c1-40(2)78-35-46-24-22-45(23-25-46)32-56-69(99)88-62(41(3)91)72(102)85-57(33-47-26-27-61(93)50(75)29-47)70(100)89-63(42(4)92)73(103)86-59(37-90)71(101)87-60(74(104)105)39-107-106-38-51(77)64(94)80-53(21-13-14-28-76)65(95)81-54(30-43-15-7-5-8-16-43)66(96)82-55(31-44-17-9-6-10-18-44)67(97)84-58(68(98)83-56)34-48-36-79-52-20-12-11-19-49(48)52/h5-12,15-20,22-27,29,36,40-42,51,53-60,62-63,78-79,90-93H,13-14,21,28,30-35,37-39,76-77H2,1-4H3,(H,80,94)(H,81,95)(H,82,96)(H,83,98)(H,84,97)(H,85,102)(H,86,103)(H,87,101)(H,88,99)(H,89,100)(H,104,105)/t41-,42-,51+,53+,54+,55+,56+,57+,58-,59+,60+,62+,63+/m1/s1/i75-2
    MOLECULAR FORMULA
    C74H95IN14O16S2
    CROSS REFERENCES
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    canSAR786429

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1624.55
    AlogP 0.03
    HBond donors 21
    HBond acceptors 30
    Atoms 202
    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 canSAR786429.