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canSAR1147046
FEATURES
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NAMES
    SMILES
    CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN(CCCN)CCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
    InChI
    InChI=1S/C97H119Cl2N13O32/c1-42(2)11-6-4-5-7-12-69(121)106-77-83(126)80(123)67(40-114)141-96(77)144-87-64-34-49-35-65(87)138-61-20-16-47(32-56(61)99)86(143-95-76(104-43(3)116)82(125)79(122)66(39-113)140-95)78-94(135)110-75(90(131)103-23-10-26-112(24-8-21-100)25-9-22-101)54-37-51(118)38-63(139-97-85(128)84(127)81(124)68(41-115)142-97)70(54)53-31-46(15-17-58(53)119)72(91(132)111-78)108-93(134)74(49)109-92(133)73-48-29-50(117)36-52(30-48)136-62-33-45(14-18-59(62)120)71(102)89(130)105-57(88(129)107-73)28-44-13-19-60(137-64)55(98)27-44/h13-20,27,29-38,42,57,66-68,71-86,95-97,113-115,117-120,122-128H,4-12,21-26,28,39-41,100-102H2,1-3H3,(H,103,131)(H,104,116)(H,105,130)(H,106,121)(H,107,129)(H,108,134)(H,109,133)(H,110,135)(H,111,132)/t57-,66+,67+,68-,71-,72-,73+,74-,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85+,86-,95+,96+,97+/m1/s1
    MOLECULAR FORMULA
    C97H119Cl2N13O32
    CROSS REFERENCES
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    canSAR1147046

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2047.75
    AlogP 0.44
    HBond donors 29
    HBond acceptors 45
    Atoms 263
    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 canSAR1147046.