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canSAR1014858
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
    InChI
    InChI=1S/C70H97N17O17S2/c1-35(2)23-48(77-39(7)90)67(101)87-58(38(6)89)70(104)83-51(25-40-13-9-8-10-14-40)65(99)86-55(32-105)68(102)82-53(28-43-30-73-34-75-43)66(100)80-50(26-41-17-19-44(91)20-18-41)64(98)81-52(27-42-29-74-46-16-12-11-15-45(42)46)62(96)76-37(5)60(94)78-47(21-22-57(71)92)61(95)79-49(24-36(3)4)63(97)85-56(33-106)69(103)84-54(31-88)59(72)93/h8-20,29-30,34-38,47-56,58,74,88-89,91,105-106H,21-28,31-33H2,1-7H3,(H2,71,92)(H2,72,93)(H,73,75)(H,76,96)(H,77,90)(H,78,94)(H,79,95)(H,80,100)(H,81,98)(H,82,102)(H,83,104)(H,84,103)(H,85,97)(H,86,99)(H,87,101)/t37-,38+,47-,48-,49-,50-,51-,52-,53-,54-,55+,56-,58-/m0/s1
    MOLECULAR FORMULA
    C70H97N17O17S2
    CROSS REFERENCES
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    canSAR1014858

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1511.67
    AlogP -3.20
    HBond donors 21
    HBond acceptors 34
    Atoms 203
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR1014858.