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canSAR1122681
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
    InChI
    InChI=1S/C68H87N17O15/c1-37(2)26-50(60(93)78-49(14-8-24-73-68(70)71)67(100)85-25-9-15-56(85)66(99)75-34-57(69)89)79-62(95)52(29-40-16-19-41-10-4-5-11-42(41)27-40)80-61(94)51(28-39-17-20-45(88)21-18-39)81-65(98)55(35-86)84-63(96)53(30-43-32-74-47-13-7-6-12-46(43)47)82-64(97)54(31-44-33-72-36-76-44)83-59(92)48(77-38(3)87)22-23-58(90)91/h4-7,10-13,16-21,27,32-33,36-37,48-56,74,86,88H,8-9,14-15,22-26,28-31,34-35H2,1-3H3,(H2,69,89)(H,72,76)(H,75,99)(H,77,87)(H,78,93)(H,79,95)(H,80,94)(H,81,98)(H,82,97)(H,83,92)(H,84,96)(H,90,91)(H4,70,71,73)/t48-,49-,50-,51-,52+,53-,54-,55-,56-/m0/s1
    MOLECULAR FORMULA
    C68H87N17O15
    CROSS REFERENCES
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    canSAR1122681

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1381.66
    AlogP -1.53
    HBond donors 20
    HBond acceptors 32
    Atoms 187
    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 canSAR1122681.