canSAR1087362
FEATURES
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NAMES
    SMILES
    C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
    InChI
    InChI=1S/C81H96N20O15S3/c1-44-71(107)94-60(31-45-10-3-2-4-11-45)74(110)100-66(78(114)93-59(70(84)106)30-47-20-25-55(103)26-21-47)41-119-118-40-65(98-72(108)57(82)29-46-18-23-54(102)24-19-46)79(115)96-62(34-53-37-87-43-90-53)76(112)95-61(32-48-17-22-49-12-5-6-13-50(49)28-48)75(111)99-64-39-117-42-69(105)101(38-52(92-77(64)113)14-9-27-88-81(85)86)67(33-51-36-89-58-16-8-7-15-56(51)58)80(116)97-63(35-68(83)104)73(109)91-44/h2-8,10-13,15-26,28,36-37,43-44,52,57,59-67,89,102-103H,9,14,27,29-35,38-42,82H2,1H3,(H2,83,104)(H2,84,106)(H,87,90)(H,91,109)(H,92,113)(H,93,114)(H,94,107)(H,95,112)(H,96,115)(H,97,116)(H,98,108)(H,99,111)(H,100,110)(H4,85,86,88)/t44-,52-,57-,59-,60-,61+,62-,63-,64+,65-,66-,67-/m0/s1
    MOLECULAR FORMULA
    C81H96N20O15S3
    CROSS REFERENCES
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    canSAR1087362
    Compound Synopsis
    OVERVIEW
    PROPERTIES
    Molecular weight1684.65
    AlogP-0.63
    HBond donors24
    HBond acceptors35
    Atoms215
    Contains toxicophoreYes
    Contains PAINSNo
    Commercially availableUnknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1087362.