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canSAR836756
FEATURES
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NAMES
    SMILES
    C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
    InChI
    InChI=1S/C60H78N12O11S2/c1-36(73)51-59(81)70-48(31-39-21-9-4-10-22-39)57(79)71-50(60(82)83)35-85-84-34-42(63)52(74)65-44(25-13-15-27-61)53(75)67-46(29-37-17-5-2-6-18-37)55(77)68-47(30-38-19-7-3-8-20-38)56(78)69-49(32-40-33-64-43-24-12-11-23-41(40)43)58(80)66-45(54(76)72-51)26-14-16-28-62/h2-12,17-24,33,36,42,44-51,64,73H,13-16,25-32,34-35,61-63H2,1H3,(H,65,74)(H,66,80)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,76)(H,82,83)/t36-,42-,44-,45+,46-,47+,48+,49+,50+,51-/m1/s1
    MOLECULAR FORMULA
    C60H78N12O11S2
    CROSS REFERENCES
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    canSAR836756

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1206.54
    AlogP 0.76
    HBond donors 17
    HBond acceptors 23
    Atoms 163
    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 canSAR836756.