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canSAR1122155
FEATURES
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NAMES
    SMILES
    CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]1(NC(=O)[C@@H](N)CO)CCc2ccccc2C1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
    InChI
    InChI=1S/C95H157N31O28S/c1-49(2)73(123-71(135)44-108-78(139)65(41-69(101)133)119-82(143)61(28-19-38-107-94(104)105)122-92(154)95(126-77(138)56(99)46-127)33-31-54-22-10-11-23-55(54)42-95)88(149)109-45-72(136)124-74(51(4)130)89(150)110-43-70(134)112-63(32-39-155-6)84(145)114-58(25-13-16-35-97)80(141)115-59(26-14-17-36-98)85(146)125-75(52(5)131)90(151)120-66(47-128)87(148)118-64(40-53-20-8-7-9-21-53)86(147)117-62(29-30-68(100)132)83(144)116-60(27-18-37-106-93(102)103)79(140)111-50(3)76(137)113-57(24-12-15-34-96)81(142)121-67(48-129)91(152)153/h7-11,20-23,49-52,56-67,73-75,127-131H,12-19,24-48,96-99H2,1-6H3,(H2,100,132)(H2,101,133)(H,108,139)(H,109,149)(H,110,150)(H,111,140)(H,112,134)(H,113,137)(H,114,145)(H,115,141)(H,116,144)(H,117,147)(H,118,148)(H,119,143)(H,120,151)(H,121,142)(H,122,154)(H,123,135)(H,124,136)(H,125,146)(H,126,138)(H,152,153)(H4,102,103,106)(H4,104,105,107)/t50-,51+,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-,95-/m0/s1
    MOLECULAR FORMULA
    C95H157N31O28S
    CROSS REFERENCES
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    canSAR1122155

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2212.15
    AlogP -14.47
    HBond donors 45
    HBond acceptors 59
    Atoms 312
    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 canSAR1122155.