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canSAR106381
FEATURES
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NAMES
    SMILES
    CCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCC)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
    InChI
    InChI=1S/C189H294N42O55/c1-19-22-24-26-28-30-32-34-36-38-46-64-145(241)210-130(187(283)284)71-77-143(239)195-82-52-50-61-124(166(262)199-95-147(243)208-123(63-54-84-197-189(192)193)165(261)202-98-154(254)255)216-182(278)155(105(8)9)228-175(271)133(86-104(6)7)219-174(270)137(90-117-93-198-122-60-49-48-59-120(117)122)217-163(259)111(16)207-184(280)157(107(12)21-3)230-176(272)135(87-114-55-42-40-43-56-114)220-171(267)129(75-81-152(250)251)215-170(266)125(62-51-53-83-196-144(240)78-72-131(188(285)286)211-146(242)65-47-39-37-35-33-31-29-27-25-23-20-2)212-161(257)109(14)204-160(256)108(13)206-169(265)128(70-76-142(191)238)209-148(244)96-200-168(264)127(74-80-151(248)249)214-172(268)132(85-103(4)5)218-173(269)134(89-116-66-68-119(237)69-67-116)221-179(275)139(99-232)224-181(277)141(101-234)225-183(279)156(106(10)11)229-178(274)138(92-153(252)253)222-180(276)140(100-233)226-186(282)159(113(18)236)231-177(273)136(88-115-57-44-41-45-58-115)223-185(281)158(112(17)235)227-149(245)97-201-167(263)126(73-79-150(246)247)213-162(258)110(15)205-164(260)121(190)91-118-94-194-102-203-118/h40-45,48-49,55-60,66-69,93-94,102-113,121,123-141,155-159,198,232-237H,19-39,46-47,50-54,61-65,70-92,95-101,190H2,1-18H3,(H2,191,238)(H,194,203)(H,195,239)(H,196,240)(H,199,262)(H,200,264)(H,201,263)(H,202,261)(H,204,256)(H,205,260)(H,206,265)(H,207,280)(H,208,243)(H,209,244)(H,210,241)(H,211,242)(H,212,257)(H,213,258)(H,214,268)(H,215,266)(H,216,278)(H,217,259)(H,218,269)(H,219,270)(H,220,267)(H,221,275)(H,222,276)(H,223,281)(H,224,277)(H,225,279)(H,226,282)(H,227,245)(H,228,271)(H,229,274)(H,230,272)(H,231,273)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,283,284)(H,285,286)(H4,192,193,197)/t107-,108-,109-,110-,111-,112+,113+,121-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-/m0/s1
    MOLECULAR FORMULA
    C189H294N42O55
    CROSS REFERENCES
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    canSAR106381

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 4032.15
    AlogP -6.08
    HBond donors 57
    HBond acceptors 97
    Atoms 580
    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 canSAR106381.