
 CHEMBL607222

118130  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   3   1  33   1  63  -1  64  -1
M  END

>  <Chemical Name>
CHEMBL607222

>  <PubChem CID>
11389041

>  <Formula>
C54H54Br2N4O4

>  <Molecular Weight>
982.858000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C[N+]2(CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC(=O)C1=CC=CC=C1)C1=CC=CC=C61)CC(=O)C1=CC=CC=C1.[Br-].[Br-]

>  <Isomeric SMILES>
C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC(=O)C1=CC=CC=C1)C1=CC=CC=C61)CC(=O)C1=CC=CC=C1.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C54H54N4O4.2BrH/c59-43(33-11-3-1-4-12-33)31-57-23-21-53-39-15-7-9-17-41(39)55-49(53)47-37(27-45(53)57)35(29-57)19-25-61-51(47)56-42-18-10-8-16-40(42)54-22-24-58(32-44(60)34-13-5-2-6-14-34)30-36-20-26-62-52(55)48(50(54)56)38(36)28-46(54)58;;/h1-20,37-38,45-52H,21-32H2;2*1H/q+2;;/p-2/t37-,38-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,57?,58?;;/m0../s1

>  <InChI Key>
KPOLUOXMVHJTQO-FQUJJUAESA-L

