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canSAR1087874
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](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=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/C76H94N18O15S3/c1-42-66(100)87-55(32-43-12-4-2-5-13-43)69(103)91-59(72(106)86-54(65(79)99)31-46-22-26-50(96)27-23-46)39-111-112-40-60(92-67(101)52(77)30-45-20-24-49(95)25-21-45)75(109)93-29-11-19-61(93)73(107)88-56(33-44-14-6-3-7-15-44)70(104)90-58-38-110-41-64(98)94(37-48(85-71(58)105)16-10-28-82-76(80)81)62(34-47-36-83-53-18-9-8-17-51(47)53)74(108)89-57(35-63(78)97)68(102)84-42/h2-9,12-15,17-18,20-27,36,42,48,52,54-62,83,95-96H,10-11,16,19,28-35,37-41,77H2,1H3,(H2,78,97)(H2,79,99)(H,84,102)(H,85,105)(H,86,106)(H,87,100)(H,88,107)(H,89,108)(H,90,104)(H,91,103)(H,92,101)(H4,80,81,82)/t42-,48-,52-,54-,55-,56+,57-,58+,59-,60-,61-,62-/m0/s1
    MOLECULAR FORMULA
    C76H94N18O15S3
    CROSS REFERENCES
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    canSAR1087874

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1594.63
    AlogP -1.24
    HBond donors 22
    HBond acceptors 33
    Atoms 206
    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 canSAR1087874.