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canSAR1143333
FEATURES
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NAMES
    SMILES
    C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
    InChI
    InChI=1S/C77H86N14O21S3/c1-38(93)64-73(107)89-59(72(106)91-65(39(2)94)74(108)109)37-115-114-36-58(71(105)86-55(27-41-15-18-44(95)19-16-41)69(103)87-56(28-42-32-79-52-13-7-6-12-47(42)52)70(104)85-53(67(101)90-64)14-8-9-25-78)88-68(102)54(26-40-10-4-3-5-11-40)83-62(98)33-80-66(100)57(35-92)84-63(99)34-81-76(113)82-43-17-22-49-48(29-43)75(110)112-77(49)50-23-20-45(96)30-60(50)111-61-31-46(97)21-24-51(61)77/h3-7,10-13,15-24,29-32,38-39,53-59,64-65,79,92-97H,8-9,14,25-28,33-37,78H2,1-2H3,(H,80,100)(H,83,98)(H,84,99)(H,85,104)(H,86,105)(H,87,103)(H,88,102)(H,89,107)(H,90,101)(H,91,106)(H,108,109)(H2,81,82,113)/t38-,39-,53+,54-,55+,56-,57+,58+,59-,64-,65+/m1/s1
    MOLECULAR FORMULA
    C77H86N14O21S3
    CROSS REFERENCES
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    canSAR1143333

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1638.53
    AlogP -0.29
    HBond donors 22
    HBond acceptors 35
    Atoms 201
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1143333.