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canSAR991262
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
    InChI
    InChI=1S/C109H164N30O27S4/c1-10-58(6)86(104(162)131-73(50-82(112)143)95(153)127-74(51-83(113)144)97(155)136-85(57(4)5)103(161)135-79(55-168)101(159)128-72(49-81(111)142)96(154)132-76(107(165)166)48-63-32-21-14-22-33-63)137-98(156)75(52-84(114)145)129-100(158)78(54-167)134-94(152)70(46-61-28-17-12-18-29-61)126-91(149)67(37-42-169-8)123-92(150)71(47-62-30-19-13-20-31-62)130-102(160)80-36-25-41-139(80)106(164)68(38-43-170-9)124-105(163)87(59(7)141)138-99(157)77(53-140)133-93(151)69(45-60-26-15-11-16-27-60)125-90(148)66(35-24-40-120-109(117)118)122-89(147)65(34-23-39-119-108(115)116)121-88(146)64(110)44-56(2)3/h11-22,26-33,56-59,64-80,85-87,140-141,167-168H,10,23-25,34-55,110H2,1-9H3,(H2,111,142)(H2,112,143)(H2,113,144)(H2,114,145)(H,121,146)(H,122,147)(H,123,150)(H,124,163)(H,125,148)(H,126,149)(H,127,153)(H,128,159)(H,129,158)(H,130,160)(H,131,162)(H,132,154)(H,133,151)(H,134,152)(H,135,161)(H,136,155)(H,137,156)(H,138,157)(H,165,166)(H4,115,116,119)(H4,117,118,120)/t58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-/m0/s1
    MOLECULAR FORMULA
    C109H164N30O27S4
    CROSS REFERENCES
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    canSAR991262

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2453.13
    AlogP -8.40
    HBond donors 39
    HBond acceptors 57
    Atoms 334
    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 canSAR991262.