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canSAR1094898
FEATURES
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NAMES
    SMILES
    C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)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/C74H92N18O15S3/c1-40-64(98)87-55(31-43-14-7-4-8-15-43)69(103)91-59(72(106)85-53(63(77)97)29-45-21-25-49(94)26-22-45)38-110-109-37-58(89-66(100)51(75)28-44-19-23-48(93)24-20-44)70(104)83-41(2)65(99)86-54(30-42-12-5-3-6-13-42)68(102)90-57-36-108-39-62(96)92(35-47(84-71(57)105)16-11-27-80-74(78)79)60(32-46-34-81-52-18-10-9-17-50(46)52)73(107)88-56(33-61(76)95)67(101)82-40/h3-10,12-15,17-26,34,40-41,47,51,53-60,81,93-94H,11,16,27-33,35-39,75H2,1-2H3,(H2,76,95)(H2,77,97)(H,82,101)(H,83,104)(H,84,105)(H,85,106)(H,86,99)(H,87,98)(H,88,107)(H,89,100)(H,90,102)(H,91,103)(H4,78,79,80)/t40-,41-,47-,51-,53-,54+,55-,56-,57+,58-,59-,60-/m0/s1
    MOLECULAR FORMULA
    C74H92N18O15S3
    CROSS REFERENCES
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    canSAR1094898

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1568.62
    AlogP -1.73
    HBond donors 23
    HBond acceptors 33
    Atoms 202
    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 canSAR1094898.