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canSAR833517
FEATURES
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NAMES
    SMILES
    CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O
    InChI
    InChI=1S/C86H125N23O22S2/c1-44(2)34-60(77(122)108-65(42-132)81(126)97-46(4)71(116)98-47(5)85(130)131)102-79(124)62(37-50-40-94-56-20-9-7-17-53(50)56)103-75(120)58(22-14-32-92-86(90)91)100-78(123)61(36-49-39-93-55-19-8-6-16-52(49)55)104-76(121)59(28-29-69(112)113)101-83(128)67-23-15-33-109(67)84(129)64(35-48-24-26-51(110)27-25-48)106-80(125)63(38-70(114)115)105-82(127)66(43-133)107-72(117)45(3)96-68(111)41-95-74(119)57(21-11-13-31-88)99-73(118)54(89)18-10-12-30-87/h6-9,16-17,19-20,24-27,39-40,44-47,54,57-67,93-94,110,132-133H,10-15,18,21-23,28-38,41-43,87-89H2,1-5H3,(H,95,119)(H,96,111)(H,97,126)(H,98,116)(H,99,118)(H,100,123)(H,101,128)(H,102,124)(H,103,120)(H,104,121)(H,105,127)(H,106,125)(H,107,117)(H,108,122)(H,112,113)(H,114,115)(H,130,131)(H4,90,91,92)/t45-,46-,47-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-/m1/s1
    MOLECULAR FORMULA
    C86H125N23O22S2
    CROSS REFERENCES
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    canSAR833517

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1895.88
    AlogP -3.97
    HBond donors 30
    HBond acceptors 45
    Atoms 258
    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 canSAR833517.