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canSAR926543
FEATURES
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NAMES
    SMILES
    CC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)C(C)C
    InChI
    InChI=1S/C106H152N24O26S2/c1-57(2)45-79-106(155)129-43-24-32-82(129)101(150)120-77(48-69-51-108-56-112-69)96(145)122-80(99(148)116-74(31-20-23-42-110-63(11)133)94(143)125-88(58(3)4)102(151)117-73(29-18-21-40-107)93(142)124-84(136)53-156-52-83(135)114-68-36-33-65(34-37-68)35-38-85(137)130-44-39-86(130)138)54-157-158-55-81(123-103(152)89(59(5)6)126-98(147)78(49-87(139)140)119-95(144)75(113-64(12)134)46-66-25-14-13-15-26-66)100(149)115-72(30-19-22-41-109-62(10)132)92(141)118-76(47-67-50-111-71-28-17-16-27-70(67)71)97(146)127-90(60(7)8)104(153)128-91(61(9)131)105(154)121-79/h13-17,25-28,33-34,36-37,50-51,56-61,72-82,88-91,111,131H,18-24,29-32,35,38-49,52-55,107H2,1-12H3,(H,108,112)(H,109,132)(H,110,133)(H,113,134)(H,114,135)(H,115,149)(H,116,148)(H,117,151)(H,118,141)(H,119,144)(H,120,150)(H,121,154)(H,122,145)(H,123,152)(H,125,143)(H,126,147)(H,127,146)(H,128,153)(H,139,140)(H,124,136,142)/t61-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,88+,89+,90+,91+/m1/s1
    MOLECULAR FORMULA
    C106H152N24O26S2
    CROSS REFERENCES
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    canSAR926543

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2241.08
    AlogP -1.29
    HBond donors 24
    HBond acceptors 50
    Atoms 310
    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 canSAR926543.