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canSAR1121497
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
    InChI
    InChI=1S/C110H172N32O32S/c1-13-55(6)86(103(169)123-53-81(146)127-77(51-85(153)154)100(166)132-69(35-39-83(149)150)93(159)136-74(48-61-25-17-16-18-26-61)99(165)137-76(50-80(112)145)97(163)125-59(10)107(173)174)139-95(161)66(30-22-43-120-109(115)116)129-90(156)65(29-21-42-119-108(113)114)130-98(164)73(47-54(4)5)135-92(158)68(34-38-82(147)148)131-91(157)67(33-37-79(111)144)128-89(155)58(9)124-104(170)87(56(7)14-2)141-101(167)75(49-62-52-122-64-28-20-19-27-63(62)64)138-105(171)88(57(8)15-3)140-96(162)70(36-40-84(151)152)133-102(168)78-32-24-45-142(78)106(172)72(31-23-44-121-110(117)118)134-94(160)71(41-46-175-12)126-60(11)143/h16-20,25-28,52,54-59,65-78,86-88,122H,13-15,21-24,29-51,53H2,1-12H3,(H2,111,144)(H2,112,145)(H,123,169)(H,124,170)(H,125,163)(H,126,143)(H,127,146)(H,128,155)(H,129,156)(H,130,164)(H,131,157)(H,132,166)(H,133,168)(H,134,160)(H,135,158)(H,136,159)(H,137,165)(H,138,171)(H,139,161)(H,140,162)(H,141,167)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,173,174)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/t55-,56-,57-,58-,59-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,86-,87-,88-/m0/s1
    MOLECULAR FORMULA
    C110H172N32O32S
    CROSS REFERENCES
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    canSAR1121497

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2485.25
    AlogP -7.13
    HBond donors 41
    HBond acceptors 64
    Atoms 347
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1121497.