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canSAR1690695
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
    InChI
    InChI=1S/C70H93ClN18O13/c1-39(2)31-52(61(95)83-51(15-9-29-79-70(75)76)68(102)89-30-10-16-58(89)67(101)80-40(3)59(72)93)84-60(94)50(14-8-28-78-69(73)74)82-63(97)54(34-43-20-25-49(92)26-21-43)87-66(100)57(38-90)88-65(99)56(36-45-11-7-27-77-37-45)86-64(98)55(33-42-18-23-48(71)24-19-42)85-62(96)53(81-41(4)91)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,90,92H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,93)(H,80,101)(H,81,91)(H,82,97)(H,83,95)(H,84,94)(H,85,96)(H,86,98)(H,87,100)(H,88,99)(H4,73,74,78)(H4,75,76,79)/t40-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
    MOLECULAR FORMULA
    C70H93ClN18O13
    CROSS REFERENCES
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    canSAR1690695

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1428.69
    AlogP -1.11
    HBond donors 21
    HBond acceptors 31
    Atoms 195
    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 canSAR1690695.