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canSAR1125629
FEATURES
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NAMES
    SMILES
    CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N(CC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C1=O)C(=O)O
    InChI
    InChI=1S/C80H120N20O21/c1-43(2)36-55(94-68(109)49(83)25-29-66(105)106)70(111)95-56(38-45-21-23-47(101)24-22-45)71(112)90-51(27-30-67(107)108)69(110)96-58(40-64(84)103)73(114)91-52(16-7-9-31-81)76(117)98-34-12-19-60(98)63(102)42-100-62(18-11-33-87-80(85)86)75(116)93-53(17-8-10-32-82)77(118)99-35-13-20-61(99)74(115)97-57(39-46-41-88-50-15-6-5-14-48(46)50)72(113)92-54(78(100)119)26-28-65(104)89-59(79(120)121)37-44(3)4/h5-6,14-15,21-24,41,43-44,49,51-62,88,101H,7-13,16-20,25-40,42,81-83H2,1-4H3,(H2,84,103)(H,89,104)(H,90,112)(H,91,114)(H,92,113)(H,93,116)(H,94,109)(H,95,111)(H,96,110)(H,97,115)(H,105,106)(H,107,108)(H,120,121)(H4,85,86,87)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
    MOLECULAR FORMULA
    C80H120N20O21
    CROSS REFERENCES
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    canSAR1125629

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1696.89
    AlogP -3.02
    HBond donors 26
    HBond acceptors 41
    Atoms 241
    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 canSAR1125629.