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canSAR1152898
FEATURES
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NAMES
    SMILES
    C=C1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CS/C=C\NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C3=O)[C@@H](C)O)CSC2C)NC(=O)[C@H](CC(C)C)NC1=O
    InChI
    InChI=1S/C94H127N25O26S5/c1-9-52(105-91(142)73(95)45(4)5)78(129)111-61-39-148-41-63(113-80(131)54(27-44(2)3)106-76(127)46(6)102-79(130)56(108-85(61)136)29-50-31-97-53-20-14-13-19-51(50)53)87(138)117-75-48(8)150-43-64(104-71(124)35-101-90(141)67-22-16-25-119(67)94(75)145)88(139)116-74(47(7)120)92(143)115-65-42-149-40-62-86(137)114-60-36-146-26-23-96-77(128)58(110-81(132)55(107-84(60)135)28-49-17-11-10-12-18-49)37-147-38-59(83(134)109-57(30-72(125)126)82(133)112-62)103-70(123)34-99-68(121)32-98-69(122)33-100-89(140)66-21-15-24-118(66)93(65)144/h9-14,17-20,23,26,31,44-45,47-48,54-67,73-75,97,120H,6,15-16,21-22,24-25,27-30,32-43,95H2,1-5,7-8H3,(H,96,128)(H,98,122)(H,99,121)(H,100,140)(H,101,141)(H,102,130)(H,103,123)(H,104,124)(H,105,142)(H,106,127)(H,107,135)(H,108,136)(H,109,134)(H,110,132)(H,111,129)(H,112,133)(H,113,131)(H,114,137)(H,115,143)(H,116,139)(H,117,138)(H,125,126)/b26-23-,52-9-/t47-,48?,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,73+,74+,75+/m1/s1
    MOLECULAR FORMULA
    C94H127N25O26S5
    CROSS REFERENCES
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    canSAR1152898

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2181.80
    AlogP -8.57
    HBond donors 26
    HBond acceptors 51
    Atoms 277
    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 canSAR1152898.