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canSAR1130805
FEATURES
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NAMES
    SMILES
    CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCNC)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
    InChI
    InChI=1S/C86H108N18O22S2/c1-6-8-21-58(94-78(117)63(40-105)91-68(110)39-103(31-30-89-5)85(124)126-86(7-2)55-36-67-71-51(34-49-19-12-14-22-56(49)92-71)38-104(67)83(122)54(55)42-125-84(86)123)73(112)95-61(33-48-25-27-52(109)28-26-48)76(115)98-64(41-106)79(118)99-65-43-127-128-44-66(81(120)101-69(45(3)107)72(88)111)100-82(121)70(46(4)108)102-74(113)59(24-16-29-87)93-77(116)62(35-50-37-90-57-23-15-13-20-53(50)57)97-75(114)60(96-80(65)119)32-47-17-10-9-11-18-47/h9-15,17-20,22-23,25-28,34,36-37,45-46,58-66,69-70,89-90,105-109H,6-8,16,21,24,29-33,35,38-44,87H2,1-5H3,(H2,88,111)(H,91,110)(H,93,116)(H,94,117)(H,95,112)(H,96,119)(H,97,114)(H,98,115)(H,99,118)(H,100,121)(H,101,120)(H,102,113)/t45-,46-,58+,59+,60+,61-,62-,63-,64-,65-,66-,69+,70+,86+/m1/s1
    MOLECULAR FORMULA
    C86H108N18O22S2
    CROSS REFERENCES
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    canSAR1130805

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1808.73
    AlogP -2.45
    HBond donors 22
    HBond acceptors 40
    Atoms 236
    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 canSAR1130805.