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canSAR462039
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@H](C)CC
    InChI
    InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)123(211)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)179-127(215)100(63-84-66-161-72-167-84)180-122(210)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(24-16-50-162-145(153)154)121(209)178-98(126(214)186-106)60-81-33-41-86(198)42-34-81)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,209)(H,179,215)(H,180,210)(H,181,224)(H,182,226)(H,183,211)(H,184,222)(H,185,225)(H,186,214)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76+,77+,78-,79+,89+,90-,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109-,110+,115-,116-,117-/m0/s1
    MOLECULAR FORMULA
    C148H227N45O40S2
    CROSS REFERENCES
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    canSAR462039

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3338.66
    AlogP -13.66
    HBond donors 58
    HBond acceptors 85
    Atoms 462
    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 canSAR462039.