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canSAR115585
FEATURES
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NAMES
    SMILES
    C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
    InChI
    InChI=1S/C72H100N18O24S4/c1-34(59(101)88-57(35(2)93)70(112)81-43(25-54(74)96)62(104)83-46(28-91)64(106)80-44(26-56(98)99)63(105)78-42(23-37-12-16-39(94)17-13-37)61(103)85-48(30-115)58(75)100)76-60(102)41(22-36-8-4-3-5-9-36)79-67(109)51(33-118)87-69(111)52-10-6-20-89(52)72(114)53-11-7-21-90(53)71(113)45(24-38-14-18-40(95)19-15-38)82-65(107)47(29-92)84-68(110)50(32-117)86-66(108)49(31-116)77-55(97)27-73/h3-5,8-9,12-19,34-35,41-53,57,91-95,115-118H,6-7,10-11,20-33,73H2,1-2H3,(H2,74,96)(H2,75,100)(H,76,102)(H,77,97)(H,78,105)(H,79,109)(H,80,106)(H,81,112)(H,82,107)(H,83,104)(H,84,110)(H,85,103)(H,86,108)(H,87,111)(H,88,101)(H,98,99)/t34-,35+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
    MOLECULAR FORMULA
    C72H100N18O24S4
    CROSS REFERENCES
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    canSAR115585

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1728.60
    AlogP -9.69
    HBond donors 25
    HBond acceptors 42
    Atoms 218
    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 canSAR115585.