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canSAR499213
FEATURES
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NAMES
    SMILES
    CC(C)C(O)CCC(C)C(O)CCC(C)C(CCC(O)C(C)CCC(O)C(C)CCC(OCCCCCCn1cc(CCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)C)OCCCCCCn1cc(CCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
    InChI
    InChI=1S/C118H178N28O16/c1-75(2)101(147)49-45-77(5)103(149)51-47-80(8)106(162-60-26-12-10-24-58-146-72-86(142-144-146)36-28-44-108(152)134-100(66-88-70-126-74-132-88)116(160)140-98(62-82-33-17-14-18-34-82)114(158)136-94(42-30-56-128-118(123)124)112(156)138-96(110(120)154)64-84-68-130-92-40-22-20-38-90(84)92)54-52-104(150)78(6)46-50-102(148)79(7)48-53-105(76(3)4)161-59-25-11-9-23-57-145-71-85(141-143-145)35-27-43-107(151)133-99(65-87-69-125-73-131-87)115(159)139-97(61-81-31-15-13-16-32-81)113(157)135-93(41-29-55-127-117(121)122)111(155)137-95(109(119)153)63-83-67-129-91-39-21-19-37-89(83)91/h13-22,31-34,37-40,67-80,93-106,129-130,147-150H,9-12,23-30,35-36,41-66H2,1-8H3,(H2,119,153)(H2,120,154)(H,125,131)(H,126,132)(H,133,151)(H,134,152)(H,135,157)(H,136,158)(H,137,155)(H,138,156)(H,139,159)(H,140,160)(H4,121,122,127)(H4,123,124,128)/t77?,78?,79?,80?,93-,94-,95-,96-,97-,98-,99-,100-,101?,102?,103?,104?,105?,106?/m0/s1
    MOLECULAR FORMULA
    C118H178N28O16
    CROSS REFERENCES
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    canSAR499213

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2243.40
    AlogP 8.55
    HBond donors 28
    HBond acceptors 44
    Atoms 340
    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 canSAR499213.