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canSAR1063505
FEATURES
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NAMES
    SMILES
    CC(C)C[C@H](NCCCCCCCCNC(=S)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
    InChI
    InChI=1S/C76H120N18O13S/c1-42(2)36-56(83-32-17-13-11-12-14-18-33-86-75(108)93-52-24-19-22-51-62(52)72(105)107-76(51)49-29-27-47(95)40-60(49)106-61-41-48(96)28-30-50(61)76)67(100)90-58(38-44(5)6)69(102)92-59(39-45(7)8)70(103)91-57(37-43(3)4)68(101)88-55(26-21-35-85-74(81)82)66(99)94-63(46(9)10)71(104)89-54(23-15-16-31-77)65(98)87-53(64(78)97)25-20-34-84-73(79)80/h19,22,24,27-30,40-46,53-59,63,83,95-96H,11-18,20-21,23,25-26,31-39,77H2,1-10H3,(H2,78,97)(H,87,98)(H,88,101)(H,89,104)(H,90,100)(H,91,103)(H,92,102)(H,94,99)(H4,79,80,84)(H4,81,82,85)(H2,86,93,108)/t53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
    MOLECULAR FORMULA
    C76H120N18O13S
    CROSS REFERENCES
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    canSAR1063505

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1524.90
    AlogP 4.63
    HBond donors 24
    HBond acceptors 31
    Atoms 228
    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 canSAR1063505.