
 CHEMBL3578017

411418  0  0  0  0  0  0  0  0999 V2000
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189190  1  0  0  0
189397  1  0  0  0
190199  1  0  0  0
190191  1  0  0  0
190398  1  0  0  0
191192  1  0  0  0
191399  1  0  0  0
191400  1  0  0  0
192193  2  0  0  0
192197  1  0  0  0
193194  1  0  0  0
193401  1  0  0  0
194195  2  0  0  0
194402  1  0  0  0
195196  1  0  0  0
195198  1  0  0  0
196197  2  0  0  0
196403  1  0  0  0
197404  1  0  0  0
198405  1  0  0  0
199201  1  0  0  0
199200  2  0  0  0
201406  1  0  0  0
201407  1  0  0  0
202203  1  0  0  0
202408  1  0  0  0
203205  1  0  0  0
203204  2  0  0  0
205409  1  0  0  0
205410  1  0  0  0
205411  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3578017

>  <PubChem CID>
122178188

>  <Formula>
C139H206N38O28

>  <Molecular Weight>
2857.415000

>  <IUPAC Name>


>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
40

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)NC(=O)C(CCCCN)NC(=O)CCC(=O)NCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC4=CC=CC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C139H206N38O28/c1-73(2)56-98(117(143)186)164-125(194)101(58-75(5)6)167-131(200)108(66-86-69-155-92-35-21-20-34-91(86)92)174-129(198)105(63-81-28-16-15-17-29-81)171-130(199)107(65-85-32-24-31-84-30-18-19-33-90(84)85)173-119(188)93(36-22-23-52-140)159-115(185)51-50-114(184)156-71-111(158-80(14)179)135(204)170-100(57-74(3)4)124(193)161-95(38-26-54-153-138(147)148)122(191)175-109(67-87-70-151-72-157-87)132(201)172-106(64-83-42-46-89(181)47-43-83)128(197)166-103(60-77(9)10)127(196)176-110(68-113(142)183)133(202)168-102(59-76(7)8)126(195)169-104(61-78(11)12)134(203)177-116(79(13)178)136(205)163-96(39-27-55-154-139(149)150)120(189)162-97(48-49-112(141)182)123(192)160-94(37-25-53-152-137(145)146)121(190)165-99(118(144)187)62-82-40-44-88(180)45-41-82/h15-21,24,28-35,40-47,69-70,72-79,93-111,116,155,178,180-181H,22-23,25-27,36-39,48-68,71,140H2,1-14H3,(H2,141,182)(H2,142,183)(H2,143,186)(H2,144,187)(H,151,157)(H,156,184)(H,158,179)(H,159,185)(H,160,192)(H,161,193)(H,162,189)(H,163,205)(H,164,194)(H,165,190)(H,166,197)(H,167,200)(H,168,202)(H,169,195)(H,170,204)(H,171,199)(H,172,201)(H,173,188)(H,174,198)(H,175,191)(H,176,196)(H,177,203)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t79-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107-,108-,109+,110+,111?,116+/m1/s1

>  <InChI Key>
NAITVKNZDVDBSV-DFJVIGTOSA-N

