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canSAR1141460
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O
    InChI
    InChI=1S/C83H130N24O24S3/c1-7-41(3)63(78(128)98-53(35-45-16-10-9-11-17-45)80(130)106-32-14-20-58(106)75(125)101-55(38-132)67(117)92-36-60(85)111)103-71(121)51(27-29-62(114)115)95-77(127)64(42(4)8-2)104-76(126)59-21-15-33-107(59)81(131)57(40-134)102-72(122)52(34-46-22-24-47(110)25-23-46)97-69(119)49(19-13-31-91-83(88)89)93-68(118)48(18-12-30-90-82(86)87)94-70(120)50(26-28-61(112)113)96-79(129)65(44(6)109)105-73(123)54(37-108)99-74(124)56(39-133)100-66(116)43(5)84/h9-11,16-17,22-25,41-44,48-59,63-65,108-110,132-134H,7-8,12-15,18-21,26-40,84H2,1-6H3,(H2,85,111)(H,92,117)(H,93,118)(H,94,120)(H,95,127)(H,96,129)(H,97,119)(H,98,128)(H,99,124)(H,100,116)(H,101,125)(H,102,122)(H,103,121)(H,104,126)(H,105,123)(H,112,113)(H,114,115)(H4,86,87,90)(H4,88,89,91)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-,65-/m0/s1
    MOLECULAR FORMULA
    C83H130N24O24S3
    CROSS REFERENCES
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    canSAR1141460

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1942.89
    AlogP -8.08
    HBond donors 31
    HBond acceptors 48
    Atoms 264
    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 canSAR1141460.