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canSAR835563
FEATURES
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NAMES
    SMILES
    CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
    InChI
    InChI=1S/C94H134N26O25S2/c1-48(2)32-65-94(145)119-30-14-21-69(119)88(139)103-43-76(130)107-61(33-52-16-8-7-9-17-52)81(132)110-64(36-55-39-99-47-105-55)83(134)115-67(86(137)109-62(34-53-23-25-56(124)26-24-53)82(133)113-66(44-121)85(136)117-78(50(5)122)90(141)104-41-74(128)101-40-72(98)126)45-146-147-46-68(87(138)116-77(49(3)4)91(142)111-63(84(135)118-79(51(6)123)92(143)112-65)35-54-38-100-58-19-11-10-18-57(54)58)114-80(131)59(20-12-13-29-95)108-89(140)70-22-15-31-120(70)93(144)60(27-28-71(97)125)106-75(129)42-102-73(127)37-96/h7-11,16-19,23-26,38-39,47-51,59-70,77-79,100,121-124H,12-15,20-22,27-37,40-46,95-96H2,1-6H3,(H2,97,125)(H2,98,126)(H,99,105)(H,101,128)(H,102,127)(H,103,139)(H,104,141)(H,106,129)(H,107,130)(H,108,140)(H,109,137)(H,110,132)(H,111,142)(H,112,143)(H,113,133)(H,114,131)(H,115,134)(H,116,138)(H,117,136)(H,118,135)/t50-,51-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69+,70+,77+,78+,79+/m1/s1
    MOLECULAR FORMULA
    C94H134N26O25S2
    CROSS REFERENCES
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    canSAR835563

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2090.95
    AlogP -8.69
    HBond donors 31
    HBond acceptors 51
    Atoms 281
    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 canSAR835563.