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canSAR152708
FEATURES
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NAMES
    SMILES
    CC(C)C(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C
    InChI
    InChI=1S/C143H234N46O42S2/c1-64(2)103(132(222)160-58-100(199)164-92(60-191)128(218)165-80(38-27-29-43-144)118(208)162-72(16)115(205)169-84(113(150)203)48-77-34-23-21-24-35-77)180-126(216)89(53-98(149)197)175-139(229)112(76(20)194)188-131(221)95-42-33-47-189(95)141(231)109(70(13)14)185-124(214)85(49-78-36-25-22-26-37-78)170-122(212)88(52-97(148)196)172-123(213)87(51-96(147)195)171-119(209)81(39-28-30-44-145)166-135(225)108(69(11)12)184-137(227)104(65(3)4)179-101(200)57-158-99(198)56-159-117(207)91(59-190)176-120(210)82(40-31-45-156-142(151)152)167-133(223)105(66(5)6)181-121(211)83(41-32-46-157-143(153)154)168-134(224)106(67(7)8)182-125(215)86(50-79-55-155-63-161-79)174-136(226)107(68(9)10)183-130(220)94(62-233)178-140(230)111(75(19)193)186-116(206)73(17)163-138(228)110(74(18)192)187-127(217)90(54-102(201)202)173-129(219)93(61-232)177-114(204)71(15)146/h21-26,34-37,55,63-76,80-95,103-112,190-194,232-233H,27-33,38-54,56-62,144-146H2,1-20H3,(H2,147,195)(H2,148,196)(H2,149,197)(H2,150,203)(H,155,161)(H,158,198)(H,159,207)(H,160,222)(H,162,208)(H,163,228)(H,164,199)(H,165,218)(H,166,225)(H,167,223)(H,168,224)(H,169,205)(H,170,212)(H,171,209)(H,172,213)(H,173,219)(H,174,226)(H,175,229)(H,176,210)(H,177,204)(H,178,230)(H,179,200)(H,180,216)(H,181,211)(H,182,215)(H,183,220)(H,184,227)(H,185,214)(H,186,206)(H,187,217)(H,188,221)(H,201,202)(H4,151,152,156)(H4,153,154,157)/t71-,72-,73-,74?,75?,76?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,103-,104-,105-,106?,107-,108-,109-,110-,111-,112+/m0/s1
    MOLECULAR FORMULA
    C143H234N46O42S2
    CROSS REFERENCES
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    canSAR152708

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3331.70
    AlogP -20.22
    HBond donors 59
    HBond acceptors 88
    Atoms 467
    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 canSAR152708.