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canSAR1089503
FEATURES
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NAMES
    SMILES
    C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCCN)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O
    InChI
    InChI=1S/C64H67N15O18S5/c1-25(51(66)82)67-52(83)34-22-101-60(72-34)45-39(81)15-30-44(74-45)33-20-99-58(69-33)32-19-94-62(88)47-31-18-92-48(49(97-40-16-64(5,90)50(78(6)7)28(4)96-40)63(89)93-17-29-11-9-12-38(41(29)31)79(47)95-14-10-13-65)46(61-73-35(23-102-61)53(84)68-32)77-55(86)37-24-100-59(71-37)43(27(3)91-8)76-56(87)42(26(2)80)75-54(85)36-21-98-57(30)70-36/h9,11-12,15,20-24,26,28,32,40,42,46,48-50,80-81,90H,1,10,13-14,16-19,65H2,2-8H3,(H2,66,82)(H,67,83)(H,68,84)(H,75,85)(H,76,87)(H,77,86)/b43-27+/t26-,28+,32+,40+,42+,46+,48+,49+,50-,64+/m1/s1
    MOLECULAR FORMULA
    C64H67N15O18S5
    CROSS REFERENCES
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    canSAR1089503

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1493.34
    AlogP 3.43
    HBond donors 12
    HBond acceptors 33
    Atoms 169
    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 canSAR1089503.