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canSAR1124888
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
    InChI
    InChI=1S/C166H274N48O43S/c1-26-86(14)128(158(251)188-94(22)139(232)213-134(96(24)216)164(257)204-116(76-124(226)227)154(247)210-129(87(15)27-2)159(252)191-102(135(173)228)56-59-117(170)217)212-162(255)132(90(18)30-5)211-153(246)115(75-123(224)225)203-157(250)127(85(12)13)207-161(254)131(89(17)29-4)208-146(239)106(54-46-67-182-166(176)177)193-144(237)107(58-61-122(222)223)190-121(221)79-183-136(229)91(19)186-120(220)55-39-31-32-44-65-180-141(234)103(53-45-66-181-165(174)175)192-143(236)104(51-40-42-63-167)194-149(242)111(70-97-47-35-33-36-48-97)199-151(244)114(74-119(172)219)200-150(243)113(73-100-78-179-81-185-100)202-160(253)130(88(16)28-3)209-152(245)112(71-98-49-37-34-38-50-98)201-156(249)126(84(10)11)206-137(230)92(20)187-142(235)109(62-68-258-25)196-145(238)108(57-60-118(171)218)197-155(248)125(83(8)9)205-138(231)93(21)189-163(256)133(95(23)215)214-147(240)105(52-41-43-64-168)195-148(241)110(69-82(6)7)198-140(233)101(169)72-99-77-178-80-184-99/h33-38,47-50,77-78,80-96,101-116,125-134,215-216H,26-32,39-46,51-76,79,167-169H2,1-25H3,(H2,170,217)(H2,171,218)(H2,172,219)(H2,173,228)(H,178,184)(H,179,185)(H,180,234)(H,183,229)(H,186,220)(H,187,235)(H,188,251)(H,189,256)(H,190,221)(H,191,252)(H,192,236)(H,193,237)(H,194,242)(H,195,241)(H,196,238)(H,197,248)(H,198,233)(H,199,244)(H,200,243)(H,201,249)(H,202,253)(H,203,250)(H,204,257)(H,205,231)(H,206,230)(H,207,254)(H,208,239)(H,209,245)(H,210,247)(H,211,246)(H,212,255)(H,213,232)(H,214,240)(H,222,223)(H,224,225)(H,226,227)(H4,174,175,181)(H4,176,177,182)/t86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-/m0/s1
    MOLECULAR FORMULA
    C166H274N48O43S
    CROSS REFERENCES
    1124888 logo

    canSAR1124888

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3660.05
    AlogP -10.70
    HBond donors 60
    HBond acceptors 91
    Atoms 532
    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 canSAR1124888.