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canSAR829887
FEATURES
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NAMES
    SMILES
    COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2S(=O)(=O)O)[C@H](O)[C@H](C)O1
    InChI
    InChI=1S/C71H82N8O24S/c1-35(2)26-45(66(91)76-44-28-55(102-36(3)60(44)85)103-50-30-71(96,52(82)32-80)29-42-57(50)64(89)59-58(62(42)87)61(86)41-15-10-17-49(100-4)56(41)63(59)88)77-67(92)46(27-37-19-21-39(81)22-20-37)78-68(93)47(34-101-33-38-12-6-5-7-13-38)74-54(84)31-73-65(90)43(23-24-53(72)83)75-69(94)48-16-11-25-79(48)70(95)40-14-8-9-18-51(40)104(97,98)99/h5-10,12-15,17-22,35-36,43-48,50,55,60,80-81,85,87,89,96H,11,16,23-34H2,1-4H3,(H2,72,83)(H,73,90)(H,74,84)(H,75,94)(H,76,91)(H,77,92)(H,78,93)(H,97,98,99)/t36-,43-,44-,45-,46-,47-,48-,50-,55-,60+,71-/m0/s1
    MOLECULAR FORMULA
    C71H82N8O24S
    CROSS REFERENCES
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    canSAR829887

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1462.52
    AlogP 0.24
    HBond donors 15
    HBond acceptors 32
    Atoms 186
    Contains toxicophore Yes
    Contains PAINS Yes
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR829887.