
 CHEMBL2370917

594596  0  0  0  0  0  0  0  0999 V2000
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284285  1  0  0  0
284591  1  0  0  0
285287  1  0  0  0
285286  2  0  0  0
287592  1  0  0  0
287593  1  0  0  0
287594  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2370917

>  <PubChem CID>
73350131

>  <Formula>
C183H307N51O53

>  <Molecular Weight>
4069.773000

>  <IUPAC Name>


>  <XlogP>
-14.4

>  <Hydrogen Bond Donors>
55

>  <Hydrogen Bond Acceptors>
59

>  <Canonical SMILES>
CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C183H307N51O53/c1-26-30-46-105(204-150(258)107(47-34-38-69-184)206-153(261)110(51-42-73-199-180(193)194)209-168(276)124(79-95(13)14)229-178(286)182(24,86-96(15)16)233-174(282)126(81-104-88-197-90-201-104)225-169(277)125(80-103-44-32-31-33-45-103)224-173(281)131(89-235)228-167(275)123(78-94(11)12)223-172(280)129(84-142(251)252)203-102(23)236)162(270)230-145(99(20)28-3)177(285)218-119(60-68-141(249)250)163(271)231-146(100(21)29-4)176(284)217-118(59-67-140(247)248)161(269)208-108(48-35-39-70-185)151(259)211-113(54-62-133(188)238)157(265)216-116(57-65-138(243)244)159(267)207-109(49-36-40-71-186)152(260)215-117(58-66-139(245)246)160(268)214-115-56-64-137(242)198-72-41-37-50-106(205-155(263)112(53-61-132(187)237)212-156(264)114(213-158(115)266)55-63-134(189)239)149(257)202-101(22)148(256)219-127(82-135(190)240)171(279)226-128(83-136(191)241)170(278)210-111(52-43-74-200-181(195)196)154(262)220-120(75-91(5)6)164(272)221-121(76-92(7)8)165(273)222-122(77-93(9)10)166(274)227-130(85-143(253)254)175(283)234-183(25,87-97(17)18)179(287)232-144(147(192)255)98(19)27-2/h31-33,44-45,88,90-101,105-131,144-146,235H,26-30,34-43,46-87,89,184-186H2,1-25H3,(H2,187,237)(H2,188,238)(H2,189,239)(H2,190,240)(H2,191,241)(H2,192,255)(H,197,201)(H,198,242)(H,202,257)(H,203,236)(H,204,258)(H,205,263)(H,206,261)(H,207,267)(H,208,269)(H,209,276)(H,210,278)(H,211,259)(H,212,264)(H,213,266)(H,214,268)(H,215,260)(H,216,265)(H,217,284)(H,218,285)(H,219,256)(H,220,262)(H,221,272)(H,222,273)(H,223,280)(H,224,281)(H,225,277)(H,226,279)(H,227,274)(H,228,275)(H,229,286)(H,230,270)(H,231,271)(H,232,287)(H,233,282)(H,234,283)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,193,194,199)(H4,195,196,200)/t98-,99-,100-,101-,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-,144-,145-,146-,182-,183-/m0/s1

>  <InChI Key>
IQJNGBXKROFQRM-FUSSUSNNSA-N

