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canSAR833232
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CSCNC(C)=O)NC(=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)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)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)CNC1=O
    InChI
    InChI=1S/C105H169N37O32S4/c1-10-52(5)82-101(173)122-38-77(150)125-54(7)85(157)130-63(28-29-75(107)148)90(162)139-71(45-175-49-123-55(8)146)89(161)121-39-78(151)126-64(33-51(3)4)87(159)119-41-80(153)128-73(99(171)135-67(36-76(108)149)94(166)138-70(44-145)96(168)134-66(35-58-23-16-13-17-24-58)93(165)129-60(84(109)156)25-18-30-116-103(110)111)47-177-178-48-74(140-97(169)69(43-144)137-86(158)59(106)42-143)100(172)133-65(34-57-21-14-12-15-22-57)88(160)120-40-79(152)127-72(46-176-50-124-56(9)147)98(170)132-62(27-20-32-118-105(114)115)92(164)142-83(53(6)11-2)102(174)136-68(37-81(154)155)95(167)131-61(91(163)141-82)26-19-31-117-104(112)113/h12-17,21-24,51-54,59-74,82-83,143-145H,10-11,18-20,25-50,106H2,1-9H3,(H2,107,148)(H2,108,149)(H2,109,156)(H,119,159)(H,120,160)(H,121,161)(H,122,173)(H,123,146)(H,124,147)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,165)(H,130,157)(H,131,167)(H,132,170)(H,133,172)(H,134,168)(H,135,171)(H,136,174)(H,137,158)(H,138,166)(H,139,162)(H,140,169)(H,141,163)(H,142,164)(H,154,155)(H4,110,111,116)(H4,112,113,117)(H4,114,115,118)/t52-,53-,54+,59-,60-,61-,62-,63-,64+,65+,66-,67-,68?,69-,70-,71+,72?,73+,74+,82+,83+/m0/s1
    MOLECULAR FORMULA
    C105H169N37O32S4
    CROSS REFERENCES
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    canSAR833232

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2588.16
    AlogP -16.56
    HBond donors 48
    HBond acceptors 69
    Atoms 347
    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 canSAR833232.