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canSAR115118
FEATURES
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NAMES
    SMILES
    CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
    InChI
    InChI=1S/C144H216N40O45S2/c1-13-71(6)114(141(227)174-95(52-78-27-16-14-17-28-78)129(215)162-75(10)121(207)170-98(55-81-58-154-86-32-21-20-31-84(81)86)131(217)171-94(51-69(2)3)133(219)182-113(70(4)5)140(226)169-88(33-22-24-48-145)123(209)155-60-106(192)163-87(117(149)203)35-26-50-153-144(150)151)183-128(214)93(43-47-111(199)200)168-127(213)89(34-23-25-49-146)165-119(205)73(8)159-118(204)72(7)161-126(212)92(40-44-105(148)191)164-107(193)61-156-125(211)91(42-46-110(197)198)167-138(224)103(66-230)179-130(216)96(54-80-36-38-83(190)39-37-80)172-135(221)100(63-185)176-137(223)101(64-186)177-139(225)104(67-231)180-132(218)99(57-112(201)202)173-136(222)102(65-187)178-143(229)116(77(12)189)184-134(220)97(53-79-29-18-15-19-30-79)175-142(228)115(76(11)188)181-108(194)62-157-124(210)90(41-45-109(195)196)166-120(206)74(9)160-122(208)85(147)56-82-59-152-68-158-82/h14-21,27-32,36-39,58-59,68-77,85,87-104,113-116,154,185-190,230-231H,13,22-26,33-35,40-57,60-67,145-147H2,1-12H3,(H2,148,191)(H2,149,203)(H,152,158)(H,155,209)(H,156,211)(H,157,210)(H,159,204)(H,160,208)(H,161,212)(H,162,215)(H,163,192)(H,164,193)(H,165,205)(H,166,206)(H,167,224)(H,168,213)(H,169,226)(H,170,207)(H,171,217)(H,172,221)(H,173,222)(H,174,227)(H,175,228)(H,176,223)(H,177,225)(H,178,229)(H,179,216)(H,180,218)(H,181,194)(H,182,219)(H,183,214)(H,184,220)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H4,150,151,153)/t71-,72-,73-,74-,75-,76+,77+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-/m0/s1
    MOLECULAR FORMULA
    C144H216N40O45S2
    CROSS REFERENCES
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    canSAR115118

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 3289.53
    AlogP -15.84
    HBond donors 55
    HBond acceptors 85
    Atoms 447
    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 canSAR115118.