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canSAR1144463
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
    InChI
    InChI=1S/C123H172N30O31S/c1-10-66(6)101(150-114(175)88(55-75-59-130-63-134-75)136-97(159)60-133-104(165)82(41-43-98(160)161)139-107(168)83(40-42-95(126)157)140-112(173)90(57-99(162)163)144-111(172)89(56-96(127)158)143-106(167)81(34-23-46-131-123(128)129)137-103(164)67(7)135-117(178)94-54-72-29-17-18-30-73(72)61-153(94)120(181)78(125)50-69-25-13-11-14-26-69)118(179)145-85(49-64(2)3)109(170)138-80(33-21-22-45-124)105(166)141-84(44-48-185-9)108(169)147-91(52-70-27-15-12-16-28-70)121(182)152-47-24-35-93(152)116(177)148-92(62-154)115(176)151-102(68(8)155)119(180)146-87(53-74-58-132-79-32-20-19-31-77(74)79)110(171)142-86(51-71-36-38-76(156)39-37-71)113(174)149-100(65(4)5)122(183)184/h11-20,25-32,36-39,58-59,63-68,78,80-94,100-102,132,154-156H,10,21-24,33-35,40-57,60-62,124-125H2,1-9H3,(H2,126,157)(H2,127,158)(H,130,134)(H,133,165)(H,135,178)(H,136,159)(H,137,164)(H,138,170)(H,139,168)(H,140,173)(H,141,166)(H,142,171)(H,143,167)(H,144,172)(H,145,179)(H,146,180)(H,147,169)(H,148,177)(H,149,174)(H,150,175)(H,151,176)(H,160,161)(H,162,163)(H,183,184)(H4,128,129,131)/t66-,67-,68+,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-/m0/s1
    MOLECULAR FORMULA
    C123H172N30O31S
    CROSS REFERENCES
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    canSAR1144463

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2597.25
    AlogP -5.62
    HBond donors 38
    HBond acceptors 61
    Atoms 357
    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 canSAR1144463.