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canSAR2048334
FEATURES
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NAMES
    SMILES
    CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
    InChI
    InChI=1S/C176H267N55O45S7/c1-88(2)62-112-143(246)197-78-134(237)200-114(65-94-34-15-12-16-35-94)151(254)207-109(51-61-277-10)149(252)202-107(42-27-56-193-174(185)186)144(247)201-105(40-21-25-54-179)147(250)222-127-83-281-283-85-129-165(268)220-123(79-232)160(263)205-108(43-28-57-194-175(187)188)150(253)229-140(92(9)233)171(274)218-117(68-97-76-191-86-198-97)153(256)203-103(38-19-23-52-177)146(249)213-116(67-96-75-196-102-37-18-17-36-100(96)102)152(255)224-125(161(264)206-104(39-20-24-53-178)145(248)212-115(66-95-47-49-99(234)50-48-95)159(262)228-138(90(5)6)169(272)209-111(141(184)244)64-93-32-13-11-14-33-93)81-279-282-84-128(223-148(251)106(41-22-26-55-180)204-156(259)120(73-136(240)241)215-154(257)118(71-132(182)235)214-157(260)121(74-137(242)243)217-168(271)131-46-31-60-231(131)173(276)122(219-164(127)267)69-98-77-192-87-199-98)166(269)225-126(82-280-278-80-124(163(266)210-112)221-142(245)101(181)70-135(238)239)162(265)208-110(44-29-58-195-176(189)190)172(275)230-59-30-45-130(230)167(270)216-119(72-133(183)236)155(258)211-113(63-89(3)4)158(261)227-139(91(7)8)170(273)226-129/h11-18,32-37,47-50,75-77,86-92,101,103-131,138-140,196,232-234H,19-31,38-46,51-74,78-85,177-181H2,1-10H3,(H2,182,235)(H2,183,236)(H2,184,244)(H,191,198)(H,192,199)(H,197,246)(H,200,237)(H,201,247)(H,202,252)(H,203,256)(H,204,259)(H,205,263)(H,206,264)(H,207,254)(H,208,265)(H,209,272)(H,210,266)(H,211,258)(H,212,248)(H,213,249)(H,214,260)(H,215,257)(H,216,270)(H,217,271)(H,218,274)(H,219,267)(H,220,268)(H,221,245)(H,222,250)(H,223,251)(H,224,255)(H,225,269)(H,226,273)(H,227,261)(H,228,262)(H,229,253)(H,238,239)(H,240,241)(H,242,243)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t92-,101+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,138+,139+,140+/m1/s1
    MOLECULAR FORMULA
    C176H267N55O45S7
    CROSS REFERENCES
    2048334 logo

    canSAR2048334

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 4094.83
    AlogP -14.27
    HBond donors 68
    HBond acceptors 100
    Atoms 550
    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 canSAR2048334.