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canSAR565786
FEATURES
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NAMES
    SMILES
    O=S(=O)(O)OCC1O[C@H]2O[C@@H]3C(CSCc4ccccc4)O[C@H](O[C@@H]4C(COS(=O)(=O)O)O[C@H](O[C@@H]5C(CSCc6ccccc6)O[C@H](O[C@@H]6C(COS(=O)(=O)O)O[C@H](O[C@@H]7C(COS(=O)(=O)O)O[C@H](O[C@@H]8C(CSCc9ccccc9)O[C@H](O[C@H]1C(OOS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OOS(=O)(=O)O)C(OS(=O)(=O)O)C7OOS(=O)(=O)O)C(OS(=O)(=O)O)C6OOS(=O)(=O)O)C(OS(=O)(=O)O)C5O)C(OS(=O)(=O)O)C4OOS(=O)(=O)O)C(OS(=O)(=O)O)C3OOS(=O)(=O)O
    InChI
    InChI=1S/C63H88O89S20/c64-36-37-33(23-153-20-26-10-4-1-5-11-26)124-57(44(36)140-160(77,78)79)128-38-29(16-116-156(65,66)67)121-59(52(142-162(83,84)85)45(38)134-147-167(98,99)100)129-39-31(18-118-158(71,72)73)122-60(53(143-163(86,87)88)47(39)136-149-169(104,105)106)132-42-35(25-155-22-28-14-8-3-9-15-28)126-63(56(146-166(95,96)97)50(42)139-152-172(113,114)115)131-41-32(19-119-159(74,75)76)123-61(54(144-164(89,90)91)48(41)137-150-170(107,108)109)133-43-34(24-154-21-27-12-6-2-7-13-27)125-62(55(145-165(92,93)94)49(43)138-151-171(110,111)112)130-40-30(17-117-157(68,69)70)120-58(127-37)51(141-161(80,81)82)46(40)135-148-168(101,102)103/h1-15,29-64H,16-25H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43-,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-,58-,59-,60-,61+,62-,63-/m1/s1
    MOLECULAR FORMULA
    C63H88O89S20
    CROSS REFERENCES
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    canSAR565786

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2907.68
    AlogP -9.76
    HBond donors 18
    HBond acceptors 89
    Atoms 260
    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 canSAR565786.