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canSAR668561
FEATURES
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NAMES
    SMILES
    CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
    InChI
    InChI=1S/C188H313N47O50S/c1-92(2)75-132(166(262)200-90-146(239)213-122(54-40-45-70-190)170(266)228-133(76-93(3)4)176(272)207-103(22)154(250)201-107(26)160(256)223-137(80-97(11)12)180(276)217-123(55-41-46-71-191)167(263)205-111(30)158(254)215-125(57-43-48-73-193)171(267)229-134(77-94(5)6)177(273)208-104(23)155(251)202-108(27)161(257)224-138(81-98(13)14)181(277)218-124(56-42-47-72-192)168(264)211-113(32)188(284)285)227-184(280)141(84-101(19)20)232-185(281)143(86-116-88-197-120-52-38-36-50-118(116)120)234-186(282)142(85-115-87-196-119-51-37-35-49-117(115)119)233-175(271)131(68-74-286-34)221-172(268)127(58-63-144(195)237)222-187(283)152(114(33)236)235-147(240)91-199-164(260)121(53-39-44-69-189)212-145(238)89-198-165(261)126(59-64-148(241)242)219-182(278)139(82-99(15)16)225-162(258)109(28)203-157(253)106(25)210-179(275)136(79-96(9)10)231-174(270)130(62-67-151(247)248)216-159(255)112(31)206-169(265)128(60-65-149(243)244)220-183(279)140(83-100(17)18)226-163(259)110(29)204-156(252)105(24)209-178(274)135(78-95(7)8)230-173(269)129(61-66-150(245)246)214-153(249)102(21)194/h35-38,49-52,87-88,92-114,121-143,152,196-197,236H,39-48,53-86,89-91,189-194H2,1-34H3,(H2,195,237)(H,198,261)(H,199,260)(H,200,262)(H,201,250)(H,202,251)(H,203,253)(H,204,252)(H,205,263)(H,206,265)(H,207,272)(H,208,273)(H,209,274)(H,210,275)(H,211,264)(H,212,238)(H,213,239)(H,214,249)(H,215,254)(H,216,255)(H,217,276)(H,218,277)(H,219,278)(H,220,279)(H,221,268)(H,222,283)(H,223,256)(H,224,257)(H,225,258)(H,226,259)(H,227,280)(H,228,266)(H,229,267)(H,230,269)(H,231,270)(H,232,281)(H,233,271)(H,234,282)(H,235,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,284,285)/t102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,152-/m0/s1
    MOLECULAR FORMULA
    C188H313N47O50S
    CROSS REFERENCES
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    canSAR668561

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 4061.31
    AlogP -7.63
    HBond donors 60
    HBond acceptors 97
    Atoms 599
    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 canSAR668561.