
 CHEMBL3337867

104112  0  0  0  0  0  0  0  0999 V2000
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    8.0984   13.9032    2.1953 H   0  0  0  0  0
    7.1796   14.4158    5.0847 H   0  0  0  0  0
    7.1944   15.5860    3.6523 H   0  0  0  0  0
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    8.8924    1.3212    2.6902 H   0  0  0  0  0
    9.4456    0.3694    1.1977 H   0  0  0  0  0
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M  CHG  4   5   1  32   1  49  -1  50  -1
M  END

>  <Chemical Name>
CHEMBL3337867

>  <PubChem CID>
118714980

>  <Formula>
C44H54Br2N4

>  <Molecular Weight>
798.752000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1C[N+]2(CCC34C2CC1C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9CC)CC=C)C1=CC=CC=C16)CC=C.[Br-].[Br-]

>  <Isomeric SMILES>
CC[C@H]1[C@H]2/C/3=C/N4C5=CC=CC=C5[C@@]67[C@@H]4/C(=C\N8[C@@H]3[C@]9(C3=CC=CC=C83)[C@H](C2)[N+](C1)(CC9)CC=C)/[C@@H]1[C@@H](C[N+]([C@H]6C1)(CC7)CC=C)CC.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C44H54N4.2BrH/c1-5-19-47-21-17-43-35-13-9-11-15-37(35)45-26-34-32-24-40-44(18-22-48(40,20-6-2)28-30(32)8-4)36-14-10-12-16-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(7-3)27-47;;/h5-6,9-16,25-26,29-32,39-42H,1-2,7-8,17-24,27-28H2,3-4H3;2*1H/q+2;;/p-2/b33-25-,34-26-;;/t29-,30-,31+,32+,39+,40+,41+,42+,43-,44-,47?,48?;;/m1../s1

>  <InChI Key>
CHMFXMOIXRFSOW-SKYHGZCBSA-L

