
 CHEMBL1202002

220227  0  0  0  0  0  0  0  0999 V2000
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126220  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202002

>  <PubChem CID>
49859837

>  <Formula>
C86H94N16O24

>  <Molecular Weight>
1735.786000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
32

>  <Canonical SMILES>
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2NC(=O)C3=C1N=CC=C3)CC(=O)N4C5=CC=CC=C5NC(=O)C6=C4N=CC=C6)CCCCCCN(CC(=O)N7C8=CC=CC=C8NC(=O)C9=C7N=CC=C9)CC(=O)N1C2=CC=CC=C2NC(=O)C2=C1N=CC=C2.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2NC(=O)C3=C1N=CC=C3)CC(=O)N4C5=CC=CC=C5NC(=O)C6=C4N=CC=C6)CCCCCCN(CC(=O)N7C8=CC=CC=C8NC(=O)C9=C7N=CC=C9)CC(=O)N1C2=CC=CC=C2NC(=O)C2=C1N=CC=C2.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C78H86N16O8.4C2H2O4/c1-87(47-21-7-9-23-49-89(51-67(95)91-63-37-15-11-33-59(63)83-75(99)55-29-25-41-79-71(55)91)52-68(96)92-64-38-16-12-34-60(64)84-76(100)56-30-26-42-80-72(56)92)45-19-5-3-4-6-20-46-88(2)48-22-8-10-24-50-90(53-69(97)93-65-39-17-13-35-61(65)85-77(101)57-31-27-43-81-73(57)93)54-70(98)94-66-40-18-14-36-62(66)86-78(102)58-32-28-44-82-74(58)94;4*3-1(4)2(5)6/h11-18,25-44H,3-10,19-24,45-54H2,1-2H3,(H,83,99)(H,84,100)(H,85,101)(H,86,102);4*(H,3,4)(H,5,6)

>  <InChI Key>
DGKVKPVCTNHARG-UHFFFAOYSA-N

