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canSAR779328
FEATURES
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NAMES
    SMILES
    CSCC[C@@H]1NC(=O)[C@]2(C)CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O
    InChI
    InChI=1S/C86H130N22O23S4/c1-42(2)27-57-78(125)107-86(9)41-135-38-49-29-47(36-133-39-60(72(119)93-33-63(88)111)101-80(127)67(43(3)4)104-64(112)34-94-71(118)54(19-21-65(113)114)96-77(124)59(35-109)100-73(120)55(20-22-66(115)116)97-74(121)56(23-26-132-10)103-84(86)131)28-48(30-49)37-134-40-61(102-70(117)45(7)87)83(130)108-25-14-18-62(108)79(126)105-68(44(5)6)81(128)99-58(31-50-32-92-52-16-12-11-15-51(50)52)76(123)95-53(17-13-24-91-85(89)90)75(122)106-69(46(8)110)82(129)98-57/h11-12,15-16,28-30,32,42-46,53-62,67-69,92,109-110H,13-14,17-27,31,33-41,87H2,1-10H3,(H2,88,111)(H,93,119)(H,94,118)(H,95,123)(H,96,124)(H,97,121)(H,98,129)(H,99,128)(H,100,120)(H,101,127)(H,102,117)(H,103,131)(H,104,112)(H,105,126)(H,106,122)(H,107,125)(H,113,114)(H,115,116)(H4,89,90,91)/t45-,46+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,86-/m0/s1
    MOLECULAR FORMULA
    C86H130N22O23S4
    CROSS REFERENCES
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    canSAR779328

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1966.86
    AlogP -4.64
    HBond donors 28
    HBond acceptors 45
    Atoms 265
    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 canSAR779328.