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canSAR1132581
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C1(C)C)[C@@H](C)O)[C@@H](C)CC
    InChI
    InChI=1S/C77H123N25O17/c1-11-39(5)59(100-70(116)54(32-44-21-25-47(106)26-22-44)96-67(113)55(33-45-36-86-37-90-45)97-64(110)49(91-42(8)104)16-13-27-87-74(80)81)71(117)98-56(35-58(78)107)68(114)95-53(30-38(3)4)69(115)101-60(40(6)12-2)72(118)102-61(41(7)103)73(119)93-51(18-15-29-89-76(84)85)66(112)99-57-34-48(77(57,9)10)63(109)92-50(17-14-28-88-75(82)83)65(111)94-52(62(79)108)31-43-19-23-46(105)24-20-43/h19-26,36-41,48-57,59-61,103,105-106H,11-18,27-35H2,1-10H3,(H2,78,107)(H2,79,108)(H,86,90)(H,91,104)(H,92,109)(H,93,119)(H,94,111)(H,95,114)(H,96,113)(H,97,110)(H,98,117)(H,99,112)(H,100,116)(H,101,115)(H,102,118)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t39-,40-,41+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-/m0/s1
    MOLECULAR FORMULA
    C77H123N25O17
    CROSS REFERENCES
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    canSAR1132581

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1669.95
    AlogP -4.60
    HBond donors 32
    HBond acceptors 42
    Atoms 242
    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 canSAR1132581.