canSAR1832225
FEATURES
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NAMES
    SMILES
    C=CC1=C(C)c2cc1cc1nc(cc3[nH]c(cc4[nH]c(c2)c(C=C)c4C)c(C)c3CCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(=O)N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C2CC[C@@H](C(=O)NCC(N)=O)N2)C(CCC(=O)O)=C1C
    InChI
    InChI=1S/C98H121N19O16/c1-9-63-53(5)59-43-60(63)45-74-56(8)66(32-37-88(123)124)79(107-74)48-78-65(55(7)76(109-78)47-75-54(6)64(10-2)77(44-59)108-75)23-18-27-86(121)102-38-17-16-25-71(91(127)113-80(40-52(3)4)93(129)111-69(26-19-39-103-98(100)101)89(125)70-33-34-72(106-70)90(126)105-50-85(99)120)112-94(130)82(42-58-28-30-62(119)31-29-58)115-97(133)84(51-118)117-96(132)83(46-61-49-104-68-24-15-14-22-67(61)68)116-95(131)81(41-57-20-12-11-13-21-57)114-92(128)73-35-36-87(122)110-73/h9-15,20-22,24,28-31,43-45,47-49,52,69-73,80-84,104,106,108-109,118-119H,1-2,16-19,23,25-27,32-42,46,50-51H2,3-8H3,(H2,99,120)(H,102,121)(H,105,126)(H,110,122)(H,111,129)(H,112,130)(H,113,127)(H,114,128)(H,115,133)(H,116,131)(H,117,132)(H,123,124)(H4,100,101,103)/b59-44+,60-45+,74-45-,75-47-,76-47-,77-44-,78-48-,79-48-/t69-,70?,71-,72-,73?,80-,81+,82-,83+,84-/m0/s1
    MOLECULAR FORMULA
    C98H121N19O16
    CROSS REFERENCES
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    canSAR1832225
    Compound Synopsis
    OVERVIEW
    PROPERTIES
    Molecular weight1819.92
    AlogP5.88
    HBond donors23
    HBond acceptors35
    Atoms254
    Contains toxicophoreNo
    Contains PAINSNo
    Commercially availableUnknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1832225.