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canSAR1087333
FEATURES
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NAMES
    SMILES
    C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
    InChI
    InChI=1S/C79H95N19O15S3/c1-44-69(104)91-58(32-45-11-4-2-5-12-45)72(107)97-64(76(111)90-57(68(82)103)31-48-21-26-55(100)27-22-48)41-116-115-40-63(95-70(105)56(80)30-47-19-24-54(99)25-20-47)77(112)93-60(35-53-37-85-43-87-53)74(109)92-59(33-46-13-6-3-7-14-46)73(108)96-62-39-114-42-67(102)98(38-52(89-75(62)110)17-10-28-86-79(83)84)65(78(113)94-61(36-66(81)101)71(106)88-44)34-49-18-23-50-15-8-9-16-51(50)29-49/h2-9,11-16,18-27,29,37,43-44,52,56-65,99-100H,10,17,28,30-36,38-42,80H2,1H3,(H2,81,101)(H2,82,103)(H,85,87)(H,88,106)(H,89,110)(H,90,111)(H,91,104)(H,92,109)(H,93,112)(H,94,113)(H,95,105)(H,96,108)(H,97,107)(H4,83,84,86)/t44-,52-,56-,57-,58-,59+,60-,61-,62+,63-,64-,65-/m0/s1
    MOLECULAR FORMULA
    C79H95N19O15S3
    CROSS REFERENCES
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    canSAR1087333

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1645.64
    AlogP -1.11
    HBond donors 23
    HBond acceptors 34
    Atoms 211
    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 canSAR1087333.