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canSAR1131892
FEATURES
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NAMES
    SMILES
    NC(N)=NCCC[C@H](NC(=O)[C@@H]1CSSC2(CCCCC2)[C@@H](N)C(=O)N/C(N)=N\CCC[C@H](N)C(=O)NCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)O
    InChI
    InChI=1S/C57H91N25O14S2/c58-32-13-7-22-71-56(66)82-51(94)43(59)57(17-5-2-6-18-57)98-97-28-38(49(92)79-35(52(95)96)16-10-21-70-55(64)65)80-46(89)34(15-9-20-69-54(62)63)78-50(93)42(30-11-3-1-4-12-30)81-48(91)37(24-41(85)86)76-40(84)27-73-45(88)33(14-8-19-68-53(60)61)77-47(90)36(23-31-25-67-29-74-31)75-39(83)26-72-44(32)87/h1,3-4,11-12,25,29,32-38,42-43H,2,5-10,13-24,26-28,58-59H2,(H,67,74)(H,72,87)(H,73,88)(H,75,83)(H,76,84)(H,77,90)(H,78,93)(H,79,92)(H,80,89)(H,81,91)(H,85,86)(H,95,96)(H4,60,61,68)(H4,62,63,69)(H4,64,65,70)(H3,66,71,82,94)/t32-,33-,34-,35-,36+,37-,38-,42-,43-/m0/s1
    MOLECULAR FORMULA
    C57H91N25O14S2
    CROSS REFERENCES
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    canSAR1131892

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1413.66
    AlogP -7.37
    HBond donors 31
    HBond acceptors 39
    Atoms 189
    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 canSAR1131892.