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 weight1594.63
    AlogP-1.24
    HBond donors22
    HBond acceptors33
    Atoms206
    Contains toxicophoreYes
    Contains PAINSNo
    Commercially availableUnknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1087874.