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canSAR778751
FEATURES
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NAMES
    SMILES
    CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2
    InChI
    InChI=1S/C95H129N23O23S4/c1-47(2)30-66-85(132)108-65(26-29-142-7)83(130)111-68(35-56-38-101-61-16-10-8-14-59(56)61)88(135)116-71(81(128)103-40-75(97)121)44-143-41-53-31-54-33-55(32-53)43-145-46-73(91(138)110-67(34-52-20-22-58(120)23-21-52)86(133)107-64(24-25-76(122)123)82(129)112-70(37-77(124)125)89(136)109-66)115-80(127)49(4)104-93(140)78(51(6)119)117-84(131)63(18-12-27-100-95(98)99)106-87(134)69(36-57-39-102-62-17-11-9-15-60(57)62)113-92(139)74-19-13-28-118(74)94(141)50(5)105-90(137)72(45-144-42-54)114-79(126)48(3)96/h8-11,14-17,20-23,31-33,38-39,47-51,63-74,78,101-102,119-120H,12-13,18-19,24-30,34-37,40-46,96H2,1-7H3,(H2,97,121)(H,103,128)(H,104,140)(H,105,137)(H,106,134)(H,107,133)(H,108,132)(H,109,136)(H,110,138)(H,111,130)(H,112,129)(H,113,139)(H,114,126)(H,115,127)(H,116,135)(H,117,131)(H,122,123)(H,124,125)(H4,98,99,100)/t48-,49-,50-,51+,63-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1
    MOLECULAR FORMULA
    C95H129N23O23S4
    CROSS REFERENCES
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    canSAR778751

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2087.85
    AlogP -2.64
    HBond donors 29
    HBond acceptors 46
    Atoms 274
    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 canSAR778751.