
 CHEMBL429547

678683  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL429547

>  <PubChem CID>
44388626

>  <Formula>
C210H350N56O61S

>  <Molecular Weight>
4667.501000

>  <IUPAC Name>


>  <XlogP>
-16.4

>  <Hydrogen Bond Donors>
60

>  <Hydrogen Bond Acceptors>
68

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCSC)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)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)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(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)CNC(=O)C6CCC(=O)N6

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)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](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)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@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@@H]6CCC(=O)N6

>  <InChI Std. ID>
InChI=1S/C210H350N56O61S/c1-29-108(19)163(257-185(303)133(68-76-160(282)283)244-201(319)164(109(20)30-2)258-186(304)134(77-87-328-28)242-177(295)123(55-40-44-81-214)231-178(296)124(56-45-82-224-209(220)221)235-187(305)135(88-102(7)8)247-190(308)138(91-105(13)14)250-192(310)140(94-117-99-226-119-51-36-35-50-118(117)119)253-203(321)166(111(22)32-4)260-198(316)147-58-47-85-265(147)206(324)145(93-107(17)18)255-195(313)143(97-161(284)285)254-202(320)165(110(21)31-3)259-197(315)146(101-267)256-204(322)167(112(23)33-5)261-199(317)148-59-48-86-266(148)207(325)149-60-49-84-264(149)156(275)100-227-172(290)126-64-72-155(274)230-126)200(318)243-132(67-75-159(280)281)184(302)234-121(53-38-42-79-212)175(293)239-129(63-71-152(217)271)181(299)241-131(66-74-158(278)279)183(301)233-122(54-39-43-80-213)176(294)240-130(65-73-157(276)277)182(300)232-120(52-37-41-78-211)174(292)238-128(62-70-151(216)270)180(298)237-127(61-69-150(215)269)173(291)229-114(25)170(288)228-115(26)171(289)245-141(95-153(218)272)194(312)251-142(96-154(219)273)193(311)236-125(57-46-83-225-210(222)223)179(297)246-136(89-103(9)10)188(306)248-137(90-104(11)12)189(307)249-139(92-106(15)16)191(309)252-144(98-162(286)287)196(314)263-169(116(27)268)205(323)262-168(208(326)327)113(24)34-6/h35-36,50-51,99,102-116,120-149,163-169,226,267-268H,29-34,37-49,52-98,100-101,211-214H2,1-28H3,(H2,215,269)(H2,216,270)(H2,217,271)(H2,218,272)(H2,219,273)(H,227,290)(H,228,288)(H,229,291)(H,230,274)(H,231,296)(H,232,300)(H,233,301)(H,234,302)(H,235,305)(H,236,311)(H,237,298)(H,238,292)(H,239,293)(H,240,294)(H,241,299)(H,242,295)(H,243,318)(H,244,319)(H,245,289)(H,246,297)(H,247,308)(H,248,306)(H,249,307)(H,250,310)(H,251,312)(H,252,309)(H,253,321)(H,254,320)(H,255,313)(H,256,322)(H,257,303)(H,258,304)(H,259,315)(H,260,316)(H,261,317)(H,262,323)(H,263,314)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,326,327)(H4,220,221,224)(H4,222,223,225)/t108-,109-,110-,111-,112-,113-,114-,115-,116+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,163-,164-,165-,166-,167-,168-,169-/m0/s1

>  <InChI Key>
NVTIAPZTMVCJHZ-QYKYKQDTSA-N

