
 CHEMBL2304114

261269  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304114

>  <PubChem CID>
44271301

>  <Formula>
C97H126N18O19S

>  <Molecular Weight>
1880.242000

>  <IUPAC Name>


>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCCNC(=O)OCC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCNC(=O)OCC7=CC=CC=C7)NC(=O)C8CCCN8C(=O)C(CCCN=C(N)N)NC(=O)OCC9=CC=CC=C9

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCCNC(=O)OCC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCNC(=O)OCC7=CC=CC=C7)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)NC(=O)OCC9=CC=CC=C9

>  <InChI Std. ID>
InChI=1S/C97H126N18O19S/c1-62(2)53-75(84(118)107-74(46-52-135-4)93(127)131-3)108-87(121)78(56-68-58-104-70-40-21-20-39-69(68)70)111-86(120)77(55-64-31-12-6-13-32-64)110-85(119)76(54-63-29-10-5-11-30-63)109-83(117)71(41-22-24-47-102-95(128)132-59-65-33-14-7-15-34-65)105-88(122)79(57-82(98)116)112-90(124)81-45-28-50-114(81)91(125)72(42-23-25-48-103-96(129)133-60-66-35-16-8-17-36-66)106-89(123)80-44-27-51-115(80)92(126)73(43-26-49-101-94(99)100)113-97(130)134-61-67-37-18-9-19-38-67/h5-21,29-40,58,62,71-81,104H,22-28,41-57,59-61H2,1-4H3,(H2,98,116)(H,102,128)(H,103,129)(H,105,122)(H,106,123)(H,107,118)(H,108,121)(H,109,117)(H,110,119)(H,111,120)(H,112,124)(H,113,130)(H4,99,100,101)/t71-,72-,73-,74-,75-,76+,77-,78+,79-,80-,81-/m0/s1

>  <InChI Key>
ACRLIDVMMDXFLB-CKLROUHHSA-N

