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canSAR1142617
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1
    InChI
    InChI=1S/C60H87N11O25S/c1-4-31(2)49(67-56(88)42-13-8-28-70(42)58(90)38(20-25-46(77)78)65-54(86)40(62-43(72)22-27-48(81)82)30-33-14-16-35(17-15-33)69-97(94,95)96)59(91)71-29-9-12-41(71)55(87)64-37(19-24-45(75)76)53(85)63-36(18-23-44(73)74)52(84)61-32(3)51(83)68-50(34-10-6-5-7-11-34)57(89)66-39(60(92)93)21-26-47(79)80/h14-17,31-32,34,36-42,49-50,69H,4-13,18-30H2,1-3H3,(H,61,84)(H,62,72)(H,63,85)(H,64,87)(H,65,86)(H,66,89)(H,67,88)(H,68,83)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H,94,95,96)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,49-,50-/m0/s1
    MOLECULAR FORMULA
    C60H87N11O25S
    CROSS REFERENCES
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    canSAR1142617

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1393.56
    AlogP -1.64
    HBond donors 16
    HBond acceptors 36
    Atoms 184
    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 canSAR1142617.