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canSAR988030
FEATURES
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NAMES
    SMILES
    CC[C@@H](C)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc(N)c1C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O
    InChI
    InChI=1S/C50H81N19O9S2/c1-6-26(2)38(67-47(76)33(19-30-21-58-25-62-30)64-49(78)39-27(3)42(54)69-44(66-39)32(20-36(53)71)61-22-31(52)43(55)73)41(72)28(4)45(74)68-40(29(5)70)48(77)60-18-11-37-63-35(24-79-37)50-65-34(23-80-50)46(75)59-17-10-16-57-14-8-7-13-56-15-9-12-51/h21,23-26,28-29,31-33,38,40-41,56-57,61,70,72H,6-20,22,51-52H2,1-5H3,(H2,53,71)(H2,55,73)(H,58,62)(H,59,75)(H,60,77)(H,64,78)(H,67,76)(H,68,74)(H2,54,66,69)/t26-,28+,29-,31+,32+,33+,38-,40+,41+/m1/s1
    MOLECULAR FORMULA
    C50H81N19O9S2
    CROSS REFERENCES
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    canSAR988030

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1155.59
    AlogP -2.49
    HBond donors 21
    HBond acceptors 28
    Atoms 161
    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 canSAR988030.