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canSAR2052359
FEATURES
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NAMES
    SMILES
    CC(C)C[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1cnc[nH]1)C(N)=O
    InChI
    InChI=1S/C94H176N38O17/c1-48(2)35-64(74(96)135)125-78(139)60(25-19-31-112-91(101)102)122-83(144)66(37-50(5)6)131-87(148)70(41-54(13)14)128-79(140)61(26-20-32-113-92(103)104)120-77(138)59(24-18-30-111-90(99)100)121-82(143)65(36-49(3)4)127-80(141)62(27-21-33-114-93(105)106)123-85(146)68(39-52(9)10)132-88(149)71(42-55(15)16)129-81(142)63(28-22-34-115-94(107)108)124-84(145)67(38-51(7)8)130-86(147)69(40-53(11)12)126-76(137)58(23-17-29-110-89(97)98)119-73(134)46-116-72(133)45-117-75(136)57(95)43-56-44-109-47-118-56/h44,47-55,57-71H,17-43,45-46,95H2,1-16H3,(H2,96,135)(H,109,118)(H,116,133)(H,117,136)(H,119,134)(H,120,138)(H,121,143)(H,122,144)(H,123,146)(H,124,145)(H,125,139)(H,126,137)(H,127,141)(H,128,140)(H,129,142)(H,130,147)(H,131,148)(H,132,149)(H4,97,98,110)(H4,99,100,111)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
    MOLECULAR FORMULA
    C94H176N38O17
    CROSS REFERENCES
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    canSAR2052359

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2109.41
    AlogP -6.27
    HBond donors 45
    HBond acceptors 55
    Atoms 325
    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 canSAR2052359.