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canSAR1149321
FEATURES
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NAMES
    SMILES
    CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
    InChI
    InChI=1S/C115H167N31O34S4/c1-56(2)42-74(136-100(165)71(34-38-89(153)154)133-109(174)82(54-183)143-105(170)76(44-62-24-13-9-14-25-62)137-99(164)69(31-21-41-123-115(121)122)130-96(161)66(117)47-86(120)150)103(168)138-77(45-63-26-15-10-16-27-63)106(171)144-83(55-184)111(176)139-75(43-61-22-11-8-12-23-61)104(169)131-70(32-36-84(118)148)97(162)125-51-88(152)145-93(60(7)147)112(177)126-50-87(151)129-79(48-91(157)158)107(172)146-92(57(3)4)113(178)134-68(30-19-20-40-116)98(163)127-58(5)94(159)141-80(52-181)108(173)132-72(35-39-90(155)156)101(166)140-78(46-64-49-124-67-29-18-17-28-65(64)67)102(167)128-59(6)95(160)142-81(53-182)110(175)135-73(114(179)180)33-37-85(119)149/h8-18,22-29,49,56-60,66,68-83,92-93,124,147,181-184H,19-21,30-48,50-55,116-117H2,1-7H3,(H2,118,148)(H2,119,149)(H2,120,150)(H,125,162)(H,126,177)(H,127,163)(H,128,167)(H,129,151)(H,130,161)(H,131,169)(H,132,173)(H,133,174)(H,134,178)(H,135,175)(H,136,165)(H,137,164)(H,138,168)(H,139,176)(H,140,166)(H,141,159)(H,142,160)(H,143,170)(H,144,171)(H,145,152)(H,146,172)(H,153,154)(H,155,156)(H,157,158)(H,179,180)(H4,121,122,123)/t58-,59-,60+,66-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,92-,93-/m0/s1
    MOLECULAR FORMULA
    C115H167N31O34S4
    CROSS REFERENCES
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    canSAR1149321

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2654.12
    AlogP -10.38
    HBond donors 42
    HBond acceptors 65
    Atoms 351
    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 canSAR1149321.