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canSAR1130025
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)COCCOCCOCCN)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/C89H137N25O24S/c1-50(2)39-64(85(132)108-59(77(92)124)28-38-139-6)110-87(134)67(42-55-45-95-49-102-55)107-73(120)47-101-88(135)76(51(3)4)114-78(125)52(5)103-84(131)66(41-54-44-99-58-16-10-9-15-57(54)58)112-83(130)63(24-26-69(91)116)104-71(118)19-8-7-12-30-96-70(117)27-25-62(106-74(121)48-138-37-36-137-35-34-136-33-29-90)79(126)97-31-13-11-17-61-82(129)111-65(40-53-20-22-56(115)23-21-53)86(133)113-68(43-75(122)123)80(127)100-46-72(119)105-60(81(128)109-61)18-14-32-98-89(93)94/h9-10,15-16,20-23,44-45,49-52,59-68,76,99,115H,7-8,11-14,17-19,24-43,46-48,90H2,1-6H3,(H2,91,116)(H2,92,124)(H,95,102)(H,96,117)(H,97,126)(H,100,127)(H,101,135)(H,103,131)(H,104,118)(H,105,119)(H,106,121)(H,107,120)(H,108,132)(H,109,128)(H,110,134)(H,111,129)(H,112,130)(H,113,133)(H,114,125)(H,122,123)(H4,93,94,98)/t52-,59+,60+,61+,62-,63-,64-,65-,66+,67+,68+,76+/m0/s1
    MOLECULAR FORMULA
    C89H137N25O24S
    CROSS REFERENCES
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    canSAR1130025

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1972.00
    AlogP -5.60
    HBond donors 30
    HBond acceptors 49
    Atoms 276
    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 canSAR1130025.