
 CHEMBL411381

221227  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411381

>  <PubChem CID>
16156517

>  <Formula>
C79H104ClN19O18

>  <Molecular Weight>
1643.266000

>  <IUPAC Name>


>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CNC(=O)NOC)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C

>  <Isomeric SMILES>
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](CNC(=O)NOC)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C79H104ClN19O18/c1-42(2)33-56(68(105)89-55(15-10-11-31-83-43(3)4)76(113)99-32-12-16-64(99)75(112)85-44(5)66(81)103)90-70(107)58(36-48-22-29-54(30-23-48)88-77(82)114)92-71(108)59(37-47-20-27-53(28-21-47)87-67(104)61-39-65(102)97-79(116)96-61)93-74(111)63(41-100)95-73(110)62(40-84-78(115)98-117-7)94-72(109)60(35-46-18-25-52(80)26-19-46)91-69(106)57(86-45(6)101)38-49-17-24-50-13-8-9-14-51(50)34-49/h8-9,13-14,17-30,34,42-44,55-64,83,100H,10-12,15-16,31-33,35-41H2,1-7H3,(H2,81,103)(H,85,112)(H,86,101)(H,87,104)(H,89,105)(H,90,107)(H,91,106)(H,92,108)(H,93,111)(H,94,109)(H,95,110)(H3,82,88,114)(H2,84,98,115)(H2,96,97,102,116)/t44-,55+,56+,57-,58-,59+,60-,61+,62-,63+,64+/m1/s1

>  <InChI Key>
AJPARKCOZVUOMV-NOXGGNAKSA-N

