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canSAR1125938
FEATURES
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NAMES
    SMILES
    CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
    InChI
    InChI=1S/C172H290N52O48/c1-27-31-43-101(200-150(254)111(53-60-129(234)235)208-156(260)117(70-86(11)12)216-165(269)132(89(17)18)220-152(256)112(54-61-130(236)237)206-146(250)104(48-40-66-190-171(184)185)201-155(259)115(68-84(7)8)212-157(261)116(69-85(9)10)213-159(263)121(74-99-78-187-82-192-99)214-158(262)119(72-97-41-34-33-35-42-97)217-167(271)135(96(25)227)223-162(266)118(71-87(13)14)210-141(245)100(174)79-225)142(246)193-92(21)137(241)197-102(46-38-64-188-169(180)181)143(247)194-93(22)138(242)199-110(52-59-128(232)233)149(253)205-109(51-58-126(177)230)151(255)211-114(67-83(5)6)154(258)196-94(23)139(243)198-108(50-57-125(176)229)148(252)204-107(49-56-124(175)228)144(248)195-95(24)140(244)209-120(73-98-77-186-81-191-98)160(264)218-123(80-226)163(267)215-122(75-127(178)231)161(265)202-103(47-39-65-189-170(182)183)145(249)203-106(45-36-37-63-173)164(268)224-172(26,76-88(15)16)168(272)219-105(44-32-28-2)147(251)207-113(55-62-131(238)239)153(257)222-134(91(20)30-4)166(270)221-133(136(179)240)90(19)29-3/h33-35,41-42,77-78,81-96,100-123,132-135,225-227H,27-32,36-40,43-76,79-80,173-174H2,1-26H3,(H2,175,228)(H2,176,229)(H2,177,230)(H2,178,231)(H2,179,240)(H,186,191)(H,187,192)(H,193,246)(H,194,247)(H,195,248)(H,196,258)(H,197,241)(H,198,243)(H,199,242)(H,200,254)(H,201,259)(H,202,265)(H,203,249)(H,204,252)(H,205,253)(H,206,250)(H,207,251)(H,208,260)(H,209,244)(H,210,245)(H,211,255)(H,212,261)(H,213,263)(H,214,262)(H,215,267)(H,216,269)(H,217,271)(H,218,264)(H,219,272)(H,220,256)(H,221,270)(H,222,257)(H,223,266)(H,224,268)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t90-,91-,92-,93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,132-,133-,134-,135-,172-/m0/s1
    MOLECULAR FORMULA
    C172H290N52O48
    CROSS REFERENCES
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    canSAR1125938

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3852.19
    AlogP -13.85
    HBond donors 67
    HBond acceptors 100
    Atoms 562
    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 canSAR1125938.