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canSAR1126859
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
    InChI
    InChI=1S/C94H151N29O20S/c1-13-52(8)75(92(142)119-69(43-59-46-104-48-107-59)87(137)117-70(44-72(99)126)88(138)116-67(40-56-25-16-14-17-26-56)86(136)111-62(29-20-22-35-95)82(132)110-61(77(100)127)31-24-37-105-94(101)102)122-89(139)68(41-57-27-18-15-19-28-57)118-91(141)74(51(6)7)121-78(128)53(9)108-81(131)65(34-38-144-12)113-83(133)64(32-33-71(98)125)114-90(140)73(50(4)5)120-79(129)54(10)109-93(143)76(55(11)124)123-84(134)63(30-21-23-36-96)112-85(135)66(39-49(2)3)115-80(130)60(97)42-58-45-103-47-106-58/h14-19,25-28,45-55,60-70,73-76,124H,13,20-24,29-44,95-97H2,1-12H3,(H2,98,125)(H2,99,126)(H2,100,127)(H,103,106)(H,104,107)(H,108,131)(H,109,143)(H,110,132)(H,111,136)(H,112,135)(H,113,133)(H,114,140)(H,115,130)(H,116,138)(H,117,137)(H,118,141)(H,119,142)(H,120,129)(H,121,128)(H,122,139)(H,123,134)(H4,101,102,105)/t52-,53-,54-,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-,74-,75-,76-/m0/s1
    MOLECULAR FORMULA
    C94H151N29O20S
    CROSS REFERENCES
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    canSAR1126859

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2038.14
    AlogP -6.00
    HBond donors 35
    HBond acceptors 49
    Atoms 295
    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 canSAR1126859.