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canSAR1149583
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
    InChI
    InChI=1S/C106H166N30O36S4/c1-10-51(6)83(136-101(167)72(48-176)133-96(162)67(40-56-22-15-12-16-23-56)129-94(160)65(38-49(2)3)127-93(159)63(30-35-80(147)148)123-99(165)71(47-175)132-95(161)66(39-55-20-13-11-14-21-55)128-91(157)59(25-19-37-114-106(112)113)120-87(153)57(108)41-75(111)140)104(170)125-60(26-31-73(109)138)88(154)115-44-77(142)134-84(54(9)137)102(168)116-43-76(141)119-68(42-81(149)150)97(163)135-82(50(4)5)103(169)124-58(24-17-18-36-107)89(155)117-52(7)85(151)130-69(45-173)98(164)122-62(29-34-79(145)146)92(158)121-61(28-33-78(143)144)90(156)118-53(8)86(152)131-70(46-174)100(166)126-64(105(171)172)27-32-74(110)139/h11-16,20-23,49-54,57-72,82-84,137,173-176H,10,17-19,24-48,107-108H2,1-9H3,(H2,109,138)(H2,110,139)(H2,111,140)(H,115,154)(H,116,168)(H,117,155)(H,118,156)(H,119,141)(H,120,153)(H,121,158)(H,122,164)(H,123,165)(H,124,169)(H,125,170)(H,126,166)(H,127,159)(H,128,157)(H,129,160)(H,130,151)(H,131,152)(H,132,161)(H,133,162)(H,134,142)(H,135,163)(H,136,167)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,171,172)(H4,112,113,114)/t51-,52-,53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,82-,83-,84-/m0/s1
    MOLECULAR FORMULA
    C106H166N30O36S4
    CROSS REFERENCES
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    canSAR1149583

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2563.10
    AlogP -12.43
    HBond donors 42
    HBond acceptors 66
    Atoms 342
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1149583.