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canSAR1127570
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
    InChI
    InChI=1S/C98H157N35O31S2/c1-8-48(5)76-94(163)116-38-71(141)117-50(7)79(148)122-57(26-27-68(100)138)84(153)128-63(42-135)82(151)114-39-73(143)119-58(31-47(3)4)87(156)130-66(83(152)115-40-74(144)120-61(34-69(101)139)89(158)129-65(44-137)91(160)125-60(33-52-21-14-11-15-22-52)88(157)121-54(78(102)147)23-16-28-109-96(103)104)45-165-166-46-67(131-92(161)64(43-136)127-80(149)53(99)41-134)93(162)124-59(32-51-19-12-10-13-20-51)81(150)113-36-70(140)112-37-72(142)118-55(24-17-29-110-97(105)106)85(154)133-77(49(6)9-2)95(164)126-62(35-75(145)146)90(159)123-56(86(155)132-76)25-18-30-111-98(107)108/h10-15,19-22,47-50,53-67,76-77,134-137H,8-9,16-18,23-46,99H2,1-7H3,(H2,100,138)(H2,101,139)(H2,102,147)(H,112,140)(H,113,150)(H,114,151)(H,115,152)(H,116,163)(H,117,141)(H,118,142)(H,119,143)(H,120,144)(H,121,157)(H,122,148)(H,123,159)(H,124,162)(H,125,160)(H,126,164)(H,127,149)(H,128,153)(H,129,158)(H,130,156)(H,131,161)(H,132,155)(H,133,154)(H,145,146)(H4,103,104,109)(H4,105,106,110)(H4,107,108,111)/t48-,49-,50-,53-,54-,55-,56+,57+,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1
    MOLECULAR FORMULA
    C98H157N35O31S2
    CROSS REFERENCES
    1127570 logo

    canSAR1127570

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2384.12
    AlogP -17.59
    HBond donors 47
    HBond acceptors 66
    Atoms 323
    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 canSAR1127570.