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canSAR779489
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](NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=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/C84H105IN16O18S2/c1-46(2)88-41-53-29-27-52(28-30-53)38-62-77(111)100-70(47(3)103)81(115)95-63(37-51-22-12-7-13-23-51)78(112)101-71(48(4)104)82(116)96-66(43-102)79(113)98-68(83(117)118)45-121-120-44-67(97-75(109)64(99-84(87)119)39-54-31-32-69(105)57(85)34-54)80(114)90-59(26-16-17-33-86)72(106)91-60(35-49-18-8-5-9-19-49)73(107)92-61(36-50-20-10-6-11-21-50)74(108)94-65(76(110)93-62)40-55-42-89-58-25-15-14-24-56(55)58/h5-15,18-25,27-32,34,42,46-48,59-68,70-71,88-89,102-105H,16-17,26,33,35-41,43-45,86H2,1-4H3,(H,90,114)(H,91,106)(H,92,107)(H,93,110)(H,94,108)(H,95,115)(H,96,116)(H,97,109)(H,98,113)(H,100,111)(H,101,112)(H,117,118)(H3,87,99,119)/t47-,48-,59-,60-,61+,62+,63+,64+,65-,66+,67-,68+,70-,71-/m1/s1
    MOLECULAR FORMULA
    C84H105IN16O18S2
    CROSS REFERENCES
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    canSAR779489

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1816.63
    AlogP 0.46
    HBond donors 23
    HBond acceptors 34
    Atoms 226
    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 canSAR779489.