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canSAR1132942
FEATURES
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NAMES
    SMILES
    CCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)OCc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](CO)C(=O)O
    InChI
    InChI=1S/C81H124N24O27/c1-6-7-22-50(71(119)102-58(78(126)103-59(39-106)80(128)129)37-64(113)132-40-47-20-11-12-25-60(47)105(130)131)97-77(125)57(36-48-38-88-41-90-48)101-74(122)53(26-29-61(85)108)98-70(118)52(24-17-34-89-81(86)87)96-73(121)54(27-30-62(109)110)99-76(124)56(35-46-18-9-8-10-19-46)100-72(120)51(23-14-16-33-83)94-68(116)44(4)92-66(114)42(2)91-67(115)43(3)93-79(127)65(45(5)107)104-75(123)55(28-31-63(111)112)95-69(117)49(84)21-13-15-32-82/h8-12,18-20,25,38,41-45,49-59,65,106-107H,6-7,13-17,21-24,26-37,39-40,82-84H2,1-5H3,(H2,85,108)(H,88,90)(H,91,115)(H,92,114)(H,93,127)(H,94,116)(H,95,117)(H,96,121)(H,97,125)(H,98,118)(H,99,124)(H,100,120)(H,101,122)(H,102,119)(H,103,126)(H,104,123)(H,109,110)(H,111,112)(H,128,129)(H4,86,87,89)/t42-,43-,44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
    MOLECULAR FORMULA
    C81H124N24O27
    CROSS REFERENCES
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    canSAR1132942

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1864.91
    AlogP -7.63
    HBond donors 32
    HBond acceptors 51
    Atoms 256
    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 canSAR1132942.