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canSAR502713
FEATURES
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NAMES
    SMILES
    Cc1ccc(C2NC(=O)C(C(C)C)N(C)C(=O)C(c3ccc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc3)NC(=O)N(CCCN)C(=O)C(Cc3ccccc3)NC(=O)C(C(C)O)NC(=O)C(c3ccc(O)cc3)NC(=O)C(c3ccc(O)cc3)NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(c3ccc(O)cc3)NC(=O)C(CC(=O)C(CC(N)=O)NC(=O)/C=C\C=C/CC(C)C)C(C(N)=O)OC(=O)C(c3ccccc3)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC2=O)cc1
    InChI
    InChI=1S/C122H160N20O37/c1-60(2)23-15-12-20-29-87(152)129-80(56-86(125)151)83(150)55-78-103(105(126)159)178-119(173)96(68-26-18-14-19-27-68)139-106(160)64(8)128-109(163)81(53-61(3)4)130-88(153)57-127-110(164)91(69-32-30-63(7)31-33-69)138-116(170)97(62(5)6)141(11)118(172)95(73-40-48-77(49-41-73)175-121-104(101(157)99(155)85(59-144)177-121)179-120-102(158)100(156)98(154)84(58-143)176-120)140-122(174)142(52-22-51-124)117(171)82(54-67-24-16-13-17-25-67)132-111(165)89(65(9)145)134-114(168)93(71-36-44-75(148)45-37-71)137-115(169)94(72-38-46-76(149)47-39-72)136-112(166)90(66(10)146)133-108(162)79(28-21-50-123)131-113(167)92(135-107(78)161)70-34-42-74(147)43-35-70/h12-20,24-27,29-49,60-62,64-66,78-82,84-85,89-104,120-121,143-149,154-158H,21-23,28,50-59,123-124H2,1-11H3,(H2,125,151)(H2,126,159)(H,127,164)(H,128,163)(H,129,152)(H,130,153)(H,131,167)(H,132,165)(H,133,162)(H,134,168)(H,135,161)(H,136,166)(H,137,169)(H,138,170)(H,139,160)(H,140,174)/b15-12-,29-20-
    MOLECULAR FORMULA
    C122H160N20O37
    CROSS REFERENCES
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    canSAR502713

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2497.13
    AlogP -3.85
    HBond donors 34
    HBond acceptors 57
    Atoms 339
    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 canSAR502713.