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canSAR1154650
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
    InChI
    InChI=1S/C111H167N31O34S5/c1-9-54(4)88(142-106(171)78(52-180)139-101(166)72(42-59-23-14-11-15-24-59)134-98(163)69(37-40-181-8)129-96(161)67(31-35-84(149)150)127-104(169)77(51-179)138-100(165)71(41-58-21-12-10-13-22-58)133-95(160)65(28-20-39-119-111(117)118)126-92(157)62(113)44-81(116)146)109(174)131-66(29-33-79(114)144)93(158)121-48-83(148)140-89(57(7)143)107(172)122-47-82(147)125-74(45-86(153)154)102(167)141-87(53(2)3)108(173)130-64(27-18-19-38-112)94(159)123-55(5)90(155)136-75(49-177)103(168)128-68(32-36-85(151)152)97(162)135-73(43-60-46-120-63-26-17-16-25-61(60)63)99(164)124-56(6)91(156)137-76(50-178)105(170)132-70(110(175)176)30-34-80(115)145/h10-17,21-26,46,53-57,62,64-78,87-89,120,143,177-180H,9,18-20,27-45,47-52,112-113H2,1-8H3,(H2,114,144)(H2,115,145)(H2,116,146)(H,121,158)(H,122,172)(H,123,159)(H,124,164)(H,125,147)(H,126,157)(H,127,169)(H,128,168)(H,129,161)(H,130,173)(H,131,174)(H,132,170)(H,133,160)(H,134,163)(H,135,162)(H,136,155)(H,137,156)(H,138,165)(H,139,166)(H,140,148)(H,141,167)(H,142,171)(H,149,150)(H,151,152)(H,153,154)(H,175,176)(H4,117,118,119)/t54-,55-,56-,57+,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,87-,88-,89-/m0/s1
    MOLECULAR FORMULA
    C111H167N31O34S5
    CROSS REFERENCES
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    canSAR1154650

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2638.09
    AlogP -10.87
    HBond donors 42
    HBond acceptors 65
    Atoms 348
    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 canSAR1154650.