
 CHEMBL386112

126140  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   3   1  33   1  67  -1  68  -1
M  END

>  <Chemical Name>
CHEMBL386112

>  <PubChem CID>
44345690

>  <Formula>
C60H58Br2N4O2

>  <Molecular Weight>
1026.958000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C[N+]2(CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC1=CC2=CC=CC=C2C=C1)C1=CC=CC=C61)CC1=CC2=CC=CC=C2C=C1.[Br-].[Br-]

>  <Isomeric SMILES>
C1C[N@+]2(CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CC[N@+]1(CC9=CCO7)CC1=CC2=CC=CC=C2C=C1)C1=CC=CC=C61)CC1=CC2=CC=CC=C2C=C1.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C60H58N4O2.2BrH/c1-3-11-41-29-37(17-19-39(41)9-1)33-63-25-23-59-47-13-5-7-15-49(47)61-55(59)53-45(31-51(59)63)43(35-63)21-27-65-57(53)62-50-16-8-6-14-48(50)60-24-26-64(34-38-18-20-40-10-2-4-12-42(40)30-38)36-44-22-28-66-58(61)54(56(60)62)46(44)32-52(60)64;;/h1-22,29-30,45-46,51-58H,23-28,31-36H2;2*1H/q+2;;/p-2/t45?,46?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,63-,64-;;/m1../s1

>  <InChI Key>
JCYGXZPPIOQLFZ-JNAPZKABSA-L

