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canSAR1126882
FEATURES
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NAMES
    SMILES
    CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)c1ccc([18F])cc1)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
    InChI
    InChI=1S/C96H140FN25O25S/c1-54(2)43-70(92(141)116-65(83(99)132)32-42-148-6)118-94(143)73(46-61-49-102-53-110-61)115-79(128)51-109-95(144)82(55(3)4)122-84(133)56(5)111-91(140)72(45-59-48-107-64-16-10-9-15-63(59)64)120-90(139)69(28-30-75(98)124)112-77(126)19-8-7-12-33-103-76(125)31-29-68(114-80(129)52-147-41-40-146-39-38-145-37-36-105-85(134)58-22-24-60(97)25-23-58)86(135)104-34-13-11-17-67-89(138)119-71(44-57-20-26-62(123)27-21-57)93(142)121-74(47-81(130)131)87(136)108-50-78(127)113-66(88(137)117-67)18-14-35-106-96(100)101/h9-10,15-16,20-27,48-49,53-56,65-74,82,107,123H,7-8,11-14,17-19,28-47,50-52H2,1-6H3,(H2,98,124)(H2,99,132)(H,102,110)(H,103,125)(H,104,135)(H,105,134)(H,108,136)(H,109,144)(H,111,140)(H,112,126)(H,113,127)(H,114,129)(H,115,128)(H,116,141)(H,117,137)(H,118,143)(H,119,138)(H,120,139)(H,121,142)(H,122,133)(H,130,131)(H4,100,101,106)/t56-,65+,66+,67+,68-,69-,70-,71-,72+,73+,74+,82+/m0/s1/i97-1
    MOLECULAR FORMULA
    C96H140FN25O25S
    CROSS REFERENCES
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    canSAR1126882

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2093.02
    AlogP -3.99
    HBond donors 29
    HBond acceptors 50
    Atoms 288
    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 canSAR1126882.