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canSAR1145397
FEATURES
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NAMES
    SMILES
    C#CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CN=[N+]=[N-])[C@@H](C)CC)C(N)=O
    InChI
    InChI=1S/C67H91N17O15S/c1-7-16-45(58(70)90)75-62(94)49(31-40-22-24-42(85)25-23-40)78-64(96)51(32-41-35-72-44-20-13-12-19-43(41)44)79-63(95)50(30-39-17-10-9-11-18-39)82-67(99)57(38(5)8-2)83-60(92)47(26-28-100-6)77-59(91)46(21-14-15-27-68)76-65(97)52(33-54(69)86)80-66(98)53(34-56(88)89)81-61(93)48(29-37(3)4)74-55(87)36-73-84-71/h1,9-13,17-20,22-25,35,37-38,45-53,57,72,85H,8,14-16,21,26-34,36,68H2,2-6H3,(H2,69,86)(H2,70,90)(H,74,87)(H,75,94)(H,76,97)(H,77,91)(H,78,96)(H,79,95)(H,80,98)(H,81,93)(H,82,99)(H,83,92)(H,88,89)/t38-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
    MOLECULAR FORMULA
    C67H91N17O15S
    CROSS REFERENCES
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    canSAR1145397

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1405.66
    AlogP -0.11
    HBond donors 19
    HBond acceptors 32
    Atoms 191
    Contains toxicophore Yes
    Contains PAINS Yes
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1145397.