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canSAR1128754
FEATURES
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NAMES
    SMILES
    CNc1ccc(C(C(C)C)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
    InChI
    InChI=1S/C68H85N13O13S2/c1-38(2)56(43-24-26-45(71-4)27-25-43)58-66(91)76-53(34-44-35-72-48-20-12-11-19-47(44)48)62(87)73-49(21-13-14-30-69)59(84)80-57(39(3)82)65(90)75-50(31-40-15-7-5-8-16-40)60(85)78-55(67(92)93)37-96-95-36-54(64(89)74-51(63(88)81-58)32-41-17-9-6-10-18-41)77-61(86)52(79-68(70)94)33-42-22-28-46(83)29-23-42/h5-12,15-20,22-29,35,38-39,49-58,71-72,82-83H,13-14,21,30-34,36-37,69H2,1-4H3,(H,73,87)(H,74,89)(H,75,90)(H,76,91)(H,77,86)(H,78,85)(H,80,84)(H,81,88)(H,92,93)(H3,70,79,94)/t39-,49+,50+,51+,52+,53+,54+,55+,56?,57+,58+/m1/s1
    MOLECULAR FORMULA
    C68H85N13O13S2
    CROSS REFERENCES
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    canSAR1128754

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1355.58
    AlogP 2.53
    HBond donors 18
    HBond acceptors 26
    Atoms 181
    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 canSAR1128754.