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canSAR830068
FEATURES
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NAMES
    SMILES
    CCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O
    InChI
    InChI=1S/C126H172ClN21O39/c1-9-10-11-12-13-14-15-16-17-18-22-29-90(159)135-85(57-89(130)158)111(169)132-58-79-106(108(131)166)186-124(182)100(73-40-51-86(157)80(127)56-73)148-109(167)64(6)134-114(172)83(54-62(2)3)136-91(160)59-133-116(174)95(68-30-41-74(153)42-31-68)145-119(177)94(66(8)152)142-121(179)97(72-38-49-78(50-39-72)183-126-107(104(164)102(162)88(61-150)185-126)187-125-105(165)103(163)101(161)87(60-149)184-125)144-113(171)81(27-23-52-128)137-115(173)84(55-67-25-20-19-21-26-67)139-118(176)93(65(7)151)141-122(180)98(70-34-45-76(155)46-35-70)147-123(181)99(71-36-47-77(156)48-37-71)146-117(175)92(63(4)5)140-112(170)82(28-24-53-129)138-120(178)96(143-110(79)168)69-32-43-75(154)44-33-69/h19-21,25-26,30-51,56,62-66,79,81-85,87-88,92-107,125-126,149-157,161-165H,9-18,22-24,27-29,52-55,57-61,128-129H2,1-8H3,(H2,130,158)(H2,131,166)(H,132,169)(H,133,174)(H,134,172)(H,135,159)(H,136,160)(H,137,173)(H,138,178)(H,139,176)(H,140,170)(H,141,180)(H,142,179)(H,143,168)(H,144,171)(H,145,177)(H,146,175)(H,147,181)(H,148,167)/t64-,65-,66-,79+,81-,82-,83+,84+,85+,87-,88-,92-,93+,94-,95+,96-,97+,98-,99+,100+,101-,102-,103+,104+,105+,106+,107+,125-,126+/m1/s1
    MOLECULAR FORMULA
    C126H172ClN21O39
    CROSS REFERENCES
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    canSAR830068

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2638.18
    AlogP -3.28
    HBond donors 39
    HBond acceptors 60
    Atoms 359
    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 canSAR830068.