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canSAR1087496
FEATURES
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NAMES
    SMILES
    CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
    InChI
    InChI=1S/C87H110N22O24S2/c1-45(75(122)102-59(27-29-135-3)80(127)108-66(36-74(120)121)84(131)105-62(32-49-21-25-53(113)26-22-49)83(130)107-63(76(123)95-39-69(88)114)33-50-37-92-56-16-9-7-14-54(50)56)98-81(128)61(31-48-19-23-52(112)24-20-48)104-82(129)60(30-47-12-5-4-6-13-47)100-72(117)42-97-78(125)65(35-73(118)119)101-71(116)41-94-70(115)40-96-77(124)64(34-51-38-93-57-17-10-8-15-55(51)57)106-79(126)58(18-11-28-91-87(89)90)103-85(132)67(43-110)109-86(133)68(44-134)99-46(2)111/h4-10,12-17,19-26,37-38,45,58-68,92-93,110,112-113,134H,11,18,27-36,39-44H2,1-3H3,(H2,88,114)(H,94,115)(H,95,123)(H,96,124)(H,97,125)(H,98,128)(H,99,111)(H,100,117)(H,101,116)(H,102,122)(H,103,132)(H,104,129)(H,105,131)(H,106,126)(H,107,130)(H,108,127)(H,109,133)(H,118,119)(H,120,121)(H4,89,90,91)/t45-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
    MOLECULAR FORMULA
    C87H110N22O24S2
    CROSS REFERENCES
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    canSAR1087496

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1910.75
    AlogP -5.73
    HBond donors 29
    HBond acceptors 46
    Atoms 245
    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 canSAR1087496.