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canSAR785810
FEATURES
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NAMES
    SMILES
    CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
    InChI
    InChI=1S/C87H127N25O25S3/c1-42(2)26-56-78(130)103-53(15-11-25-96-87(93)94)75(127)99-45(6)72(124)101-54(20-22-64(89)114)76(128)104-55(21-23-67(117)118)77(129)106-60(33-69(121)122)82(134)111-63-41-140-38-50-28-48(27-49(29-50)37-139-40-62(83(135)105-56)109-71(123)44(5)88)36-138-39-61(74(126)97-34-65(90)115)110-79(131)57(30-46-12-8-7-9-13-46)100-66(116)35-98-73(125)52(14-10-24-95-86(91)92)102-81(133)59(32-68(119)120)107-80(132)58(31-47-16-18-51(113)19-17-47)108-85(137)70(43(3)4)112-84(63)136/h7-9,12-13,16-19,27-29,42-45,52-63,70,113H,10-11,14-15,20-26,30-41,88H2,1-6H3,(H2,89,114)(H2,90,115)(H,97,126)(H,98,125)(H,99,127)(H,100,116)(H,101,124)(H,102,133)(H,103,130)(H,104,128)(H,105,135)(H,106,129)(H,107,132)(H,108,137)(H,109,123)(H,110,131)(H,111,134)(H,112,136)(H,117,118)(H,119,120)(H,121,122)(H4,91,92,95)(H4,93,94,96)/t44-,45-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70+/m0/s1
    MOLECULAR FORMULA
    C87H127N25O25S3
    CROSS REFERENCES
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    canSAR785810

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2017.86
    AlogP -7.22
    HBond donors 34
    HBond acceptors 50
    Atoms 267
    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 canSAR785810.