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canSAR1141462
FEATURES
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NAMES
    SMILES
    CCN1CCCC1CNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21
    InChI
    InChI=1S/C95H111Cl2N11O32/c1-5-108-22-10-12-47(108)35-99-88(127)73-52-33-49(114)34-61(135-95-83(124)82(123)79(120)66(38-111)138-95)68(52)51-27-43(16-18-56(51)115)70-89(128)107-76(92(131)106-73)84(139-93-74(100-40(4)112)80(121)77(118)64(36-109)136-93)44-17-21-59(54(97)28-44)134-63-31-46-30-62(85(63)140-94-75(81(122)78(119)65(37-110)137-94)102-67(117)13-9-7-6-8-11-39(2)3)133-58-20-14-41(23-53(58)96)24-55-86(125)103-71(90(129)105-72(46)91(130)104-70)45-25-48(113)32-50(26-45)132-60-29-42(15-19-57(60)116)69(98)87(126)101-55/h14-21,23,25-34,39,47,55,64-66,69-84,93-95,109-111,113-116,118-124H,5-13,22,24,35-38,98H2,1-4H3,(H,99,127)(H,100,112)(H,101,126)(H,102,117)(H,103,125)(H,104,130)(H,105,129)(H,106,131)(H,107,128)/t47?,55-,64+,65+,66-,69-,70-,71+,72-,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83+,84-,93+,94+,95+/m1/s1
    MOLECULAR FORMULA
    C95H111Cl2N11O32
    CROSS REFERENCES
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    canSAR1141462

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1987.68
    AlogP 1.54
    HBond donors 25
    HBond acceptors 43
    Atoms 251
    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 canSAR1141462.