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canSAR2051680
FEATURES
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NAMES
    SMILES
    CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
    InChI
    InChI=1S/C175H269N53O45S8/c1-88(2)65-112-142(243)195-79-133(234)197-114(68-94-35-16-13-17-36-94)150(251)204-108(52-63-274-10)148(249)199-106(43-28-58-191-173(184)185)143(244)198-104(41-22-26-56-178)146(247)219-125-83-278-281-86-128-164(265)217-122(80-229)159(260)202-107(44-29-59-192-174(186)187)149(250)226-139(92(9)230)170(271)216-117(71-97-78-190-87-196-97)152(253)200-102(39-20-24-54-176)145(246)211-116(70-96-77-194-101-38-19-18-37-99(96)101)151(252)221-124(160(261)203-103(40-21-25-55-177)144(245)210-115(69-95-48-50-98(231)51-49-95)158(259)225-137(90(5)6)168(269)207-111(140(183)241)67-93-33-14-12-15-34-93)82-277-280-85-127(220-147(248)105(42-23-27-57-179)201-155(256)120(75-135(237)238)213-153(254)118(73-131(181)232)212-156(257)121(76-136(239)240)215-167(268)130-47-32-62-228(130)172(273)110(53-64-275-11)206-162(125)263)165(266)222-126(84-279-276-81-123(163(264)208-112)218-141(242)100(180)72-134(235)236)161(262)205-109(45-30-60-193-175(188)189)171(272)227-61-31-46-129(227)166(267)214-119(74-132(182)233)154(255)209-113(66-89(3)4)157(258)224-138(91(7)8)169(270)223-128/h12-19,33-38,48-51,77-78,87-92,100,102-130,137-139,194,229-231H,20-32,39-47,52-76,79-86,176-180H2,1-11H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,234)(H,198,244)(H,199,249)(H,200,253)(H,201,256)(H,202,260)(H,203,261)(H,204,251)(H,205,262)(H,206,263)(H,207,269)(H,208,264)(H,209,255)(H,210,245)(H,211,246)(H,212,257)(H,213,254)(H,214,267)(H,215,268)(H,216,271)(H,217,265)(H,218,242)(H,219,247)(H,220,248)(H,221,252)(H,222,266)(H,223,270)(H,224,258)(H,225,259)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,100+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,137+,138+,139+/m1/s1
    MOLECULAR FORMULA
    C175H269N53O45S8
    CROSS REFERENCES
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    canSAR2051680

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 4088.82
    AlogP -13.49
    HBond donors 67
    HBond acceptors 98
    Atoms 550
    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 canSAR2051680.