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canSAR1130512
FEATURES
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NAMES
    SMILES
    N=C(N)NCCC[C@H](NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1)c1cccs1)C(=O)O
    InChI
    InChI=1S/C76H115N23O14S/c77-74(78)86-28-5-16-53(90-64(103)47-23-21-46(22-24-47)41-95-34-11-27-84-32-31-83-25-10-26-85-33-36-95)65(104)91-54(17-6-29-87-75(79)80)69(108)96-35-8-19-57(96)71(110)98-44-51(101)39-58(98)66(105)89-40-61(102)94-62(60-20-9-37-114-60)67(106)93-56(45-100)70(109)97-42-49-13-2-1-12-48(49)38-59(97)72(111)99-43-50-14-3-4-15-52(50)63(99)68(107)92-55(73(112)113)18-7-30-88-76(81)82/h1-2,9,12-13,20-24,37,50-59,62-63,83-85,100-101H,3-8,10-11,14-19,25-36,38-45H2,(H,89,105)(H,90,103)(H,91,104)(H,92,107)(H,93,106)(H,94,102)(H,112,113)(H4,77,78,86)(H4,79,80,87)(H4,81,82,88)/t50?,51-,52?,53-,54+,55+,56+,57+,58+,59-,62-,63+/m1/s1
    MOLECULAR FORMULA
    C76H115N23O14S
    CROSS REFERENCES
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    canSAR1130512

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1605.87
    AlogP -3.57
    HBond donors 24
    HBond acceptors 37
    Atoms 229
    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 canSAR1130512.