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canSAR1091627
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]2CCCN2C(=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/C73H92N20O15S3/c1-39-63(99)86-52(27-40-9-3-2-4-10-40)66(102)90-57(68(104)85-51(62(76)98)26-42-17-21-47(95)22-18-42)36-111-110-35-56(89-64(100)49(74)25-41-15-19-46(94)20-16-41)69(105)88-54(29-45-32-79-38-82-45)72(108)92-24-8-14-58(92)70(106)91-55-34-109-37-61(97)93(33-44(84-67(55)103)11-7-23-80-73(77)78)59(28-43-31-81-50-13-6-5-12-48(43)50)71(107)87-53(30-60(75)96)65(101)83-39/h2-6,9-10,12-13,15-22,31-32,38-39,44,49,51-59,81,94-95H,7-8,11,14,23-30,33-37,74H2,1H3,(H2,75,96)(H2,76,98)(H,79,82)(H,83,101)(H,84,103)(H,85,104)(H,86,99)(H,87,107)(H,88,105)(H,89,100)(H,90,102)(H,91,106)(H4,77,78,80)/t39-,44-,49-,51-,52-,53-,54-,55+,56-,57-,58-,59-/m0/s1
    MOLECULAR FORMULA
    C73H92N20O15S3
    CROSS REFERENCES
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    canSAR1091627

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1584.62
    AlogP -2.52
    HBond donors 23
    HBond acceptors 35
    Atoms 203
    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 canSAR1091627.