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canSAR1125354
FEATURES
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NAMES
    SMILES
    CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC(=O)NC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
    InChI
    InChI=1S/C77H98N16O17S2/c1-42(2)80-36-48-23-21-47(22-24-48)33-57-72(104)93-65(43(3)95)76(108)88-56(32-45-16-8-5-9-17-45)69(101)89-60-38-82-64(97)35-59(71(103)84-55(31-44-14-6-4-7-15-44)68(100)86-58(70(102)85-57)34-49-37-81-53-19-11-10-18-51(49)53)87-67(99)54(20-12-13-29-78)83-75(107)62(91-66(98)52(79)30-46-25-27-50(96)28-26-46)40-111-112-41-63(77(109)110)92-74(106)61(39-94)90-73(60)105/h4-11,14-19,21-28,37,42-43,52,54-63,65,80-81,94-96H,12-13,20,29-36,38-41,78-79H2,1-3H3,(H,82,97)(H,83,107)(H,84,103)(H,85,102)(H,86,100)(H,87,99)(H,88,108)(H,89,101)(H,90,105)(H,91,98)(H,92,106)(H,93,104)(H,109,110)/t43-,52+,54-,55+,56+,57+,58+,59+,60+,61+,62-,63+,65+/m1/s1
    MOLECULAR FORMULA
    C77H98N16O17S2
    CROSS REFERENCES
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    canSAR1125354

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1582.67
    AlogP -1.95
    HBond donors 22
    HBond acceptors 33
    Atoms 210
    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 canSAR1125354.