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canSAR1132062
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)NC1=O
    InChI
    InChI=1S/C70H110N22O20S2/c1-5-37(3)55-66(109)87-47(29-54(98)99)63(106)84-43(23-16-26-78-70(75)76)61(104)92-56(38(4)6-2)67(110)90-50(65(108)86-46(28-40-19-11-8-12-20-40)62(105)85-44(68(111)112)21-13-14-24-71)36-114-113-35-49(89-64(107)48(34-94)88-57(100)41(72)33-93)59(102)81-32-53(97)83-45(27-39-17-9-7-10-18-39)58(101)80-30-51(95)79-31-52(96)82-42(60(103)91-55)22-15-25-77-69(73)74/h7-12,17-20,37-38,41-50,55-56,93-94H,5-6,13-16,21-36,71-72H2,1-4H3,(H,79,95)(H,80,101)(H,81,102)(H,82,96)(H,83,97)(H,84,106)(H,85,105)(H,86,108)(H,87,109)(H,88,100)(H,89,107)(H,90,110)(H,91,103)(H,92,104)(H,98,99)(H,111,112)(H4,73,74,77)(H4,75,76,78)/t37-,38-,41-,42+,43-,44-,45+,46+,47+,48-,49-,50-,55-,56-/m0/s1
    MOLECULAR FORMULA
    C70H110N22O20S2
    CROSS REFERENCES
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    canSAR1132062

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1642.77
    AlogP -8.25
    HBond donors 30
    HBond acceptors 42
    Atoms 224
    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 canSAR1132062.