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canSAR77725
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC1=NCCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
    InChI
    InChI=1S/C79H102ClN19O12/c1-45(2)36-61(70(104)93-60(22-11-12-31-85-79-86-33-15-34-87-79)77(111)99-35-14-24-67(99)76(110)90-46(3)68(81)102)94-73(107)64(40-52-42-88-57-20-9-7-18-55(52)57)96-69(103)59(23-13-32-84-78(82)83)92-75(109)66(44-100)98-74(108)65(41-53-43-89-58-21-10-8-19-56(53)58)97-72(106)63(38-48-26-29-54(80)30-27-48)95-71(105)62(91-47(4)101)39-49-25-28-50-16-5-6-17-51(50)37-49/h5-10,16-21,25-30,37,42-43,45-46,59-67,88-89,100H,11-15,22-24,31-36,38-41,44H2,1-4H3,(H2,81,102)(H,90,110)(H,91,101)(H,92,109)(H,93,104)(H,94,107)(H,95,105)(H,96,103)(H,97,106)(H,98,108)(H4,82,83,84)(H2,85,86,87)/t46-,59+,60+,61+,62-,63-,64-,65-,66+,67+/m1/s1
    MOLECULAR FORMULA
    C79H102ClN19O12
    CROSS REFERENCES
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    canSAR77725

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1543.76
    AlogP 1.81
    HBond donors 20
    HBond acceptors 31
    Atoms 213
    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 canSAR77725.