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canSAR990974
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(Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)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)NC(=O)C(CCC(N)=O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](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)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
    InChI
    InChI=1S/C163H271N49O44/c1-22-26-40-97(191-145(241)108(52-60-124(220)221)200-154(250)115(72-85(13)14)207-159(255)127(86(15)16)209-148(244)109(53-61-125(222)223)198-142(238)103(46-37-67-181-163(174)175)195-153(249)113(70-83(9)10)204-155(251)114(71-84(11)12)205-156(252)116(74-93-76-176-79-182-93)201-136(232)96(165)73-92-38-29-28-30-39-92)137(233)184-89(19)131(227)187-101(44-35-65-179-161(170)171)138(234)185-90(20)132(228)189-107(51-59-123(218)219)144(240)197-104(48-56-120(167)215)146(242)202-111(68-81(5)6)151(247)186-91(21)133(229)188-105(49-57-121(168)216)150(246)212-135(231)95(47-55-119(166)214)134(230)190-106-50-58-122(217)178-64-34-32-43-100(196-158(254)118(78-213)208-157(253)117(206-147(106)243)75-94-77-177-80-183-94)140(236)193-102(45-36-66-180-162(172)173)141(237)192-99(42-31-33-63-164)143(239)203-112(69-82(7)8)152(248)194-98(41-27-23-2)139(235)199-110(54-62-126(224)225)149(245)211-129(88(18)25-4)160(256)210-128(130(169)226)87(17)24-3/h28-30,38-39,76-77,79-91,95-118,127-129,213H,22-27,31-37,40-75,78,164-165H2,1-21H3,(H2,166,214)(H2,167,215)(H2,168,216)(H2,169,226)(H,176,182)(H,177,183)(H,178,217)(H,184,233)(H,185,234)(H,186,247)(H,187,227)(H,188,229)(H,189,228)(H,190,230)(H,191,241)(H,192,237)(H,193,236)(H,194,248)(H,195,249)(H,196,254)(H,197,240)(H,198,238)(H,199,235)(H,200,250)(H,201,232)(H,202,242)(H,203,239)(H,204,251)(H,205,252)(H,206,243)(H,207,255)(H,208,253)(H,209,244)(H,210,256)(H,211,245)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H,212,231,246)/t87-,88-,89+,90+,91+,95?,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116?,117-,118+,127+,128+,129+/m1/s1
    MOLECULAR FORMULA
    C163H271N49O44
    CROSS REFERENCES
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    canSAR990974

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3619.05
    AlogP -11.16
    HBond donors 61
    HBond acceptors 93
    Atoms 527
    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 canSAR990974.