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canSAR1621467
FEATURES
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NAMES
    SMILES
    COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
    InChI
    InChI=1S/C80H111N17O18S/c1-50(2)44-60(71(104)92-59(38-43-116-4)77(110)113-3)88-67(100)47-87-68(101)61(45-51-22-9-5-10-23-51)93-72(105)62(46-52-24-11-6-12-25-52)94-70(103)55(34-36-65(81)98)89-69(102)56(35-37-66(82)99)90-73(106)63-32-20-41-96(63)75(108)57(30-17-18-39-86-79(111)114-48-53-26-13-7-14-27-53)91-74(107)64-33-21-42-97(64)76(109)58(31-19-40-85-78(83)84)95-80(112)115-49-54-28-15-8-16-29-54/h5-16,22-29,50,55-64H,17-21,30-49H2,1-4H3,(H2,81,98)(H2,82,99)(H,86,111)(H,87,101)(H,88,100)(H,89,102)(H,90,106)(H,91,107)(H,92,104)(H,93,105)(H,94,103)(H,95,112)(H4,83,84,85)/t55-,56-,57-,58-,59+,60-,61-,62+,63?,64-/m0/s1
    MOLECULAR FORMULA
    C80H111N17O18S
    CROSS REFERENCES
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    canSAR1621467

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1629.80
    AlogP 0.91
    HBond donors 18
    HBond acceptors 35
    Atoms 227
    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 canSAR1621467.