
 CHEMBL607218

130142  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  10   1  42   1  67  -1  68  -1
M  END

>  <Chemical Name>
CHEMBL607218

>  <PubChem CID>
46878034

>  <Formula>
C56H62Cl2N4O6

>  <Molecular Weight>
958.034000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C[N+]23CCC45C2CC6C7C4N(C8C9C1CC2C4(C9N(C7OCC=C6C3)C3=CC=CC=C34)CC[N+]2(CC1=CCO8)CC1=CC(=C(C=C1)OC)OC)C1=CC=CC=C51)OC.[Cl-].[Cl-]

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C[N+]23CC[C@@]45[C@@H]2C[C@@H]6[C@@H]7[C@@H]4N([C@H]8C9[C@H]1C[C@H]2[C@@]4([C@H]9N([C@@H]7OCC=C6C3)C3=CC=CC=C34)CC[N+]2(CC1=CCO8)CC1=CC(=C(C=C1)OC)OC)C1=CC=CC=C51)OC.[Cl-].[Cl-]

>  <InChI Std. ID>
InChI=1S/C56H62N4O6.2ClH/c1-61-43-15-13-33(25-45(43)63-3)29-59-21-19-55-39-9-5-7-11-41(39)57-51(55)49-37(27-47(55)59)35(31-59)17-23-65-53(49)58-42-12-8-6-10-40(42)56-20-22-60(30-34-14-16-44(62-2)46(26-34)64-4)32-36-18-24-66-54(57)50(52(56)58)38(36)28-48(56)60;;/h5-18,25-26,37-38,47-54H,19-24,27-32H2,1-4H3;2*1H/q+2;;/p-2/t37-,38-,47-,48-,49+,50?,51-,52-,53+,54+,55+,56+,59?,60?;;/m0../s1

>  <InChI Key>
CCPFEUPCAZHORZ-WLDGXWDPSA-L

