
 CHEMBL466271

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.8524   -1.1134    0.0997 C   0  0  0  0  0
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    1.2204   -2.4471   -2.6509 I   0  0  0  0  0
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    6.1399   -0.9843    1.1634 H   0  0  0  0  0
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    3.5543    3.6250   -1.7131 H   0  0  0  0  0
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    5.2563   12.6458   -1.1136 H   0  0  0  0  0
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    6.1646   14.8738   -3.6780 H   0  0  0  0  0
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    6.5935   15.9354   -0.0574 H   0  0  0  0  0
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    7.4866   20.3556   -1.7676 H   0  0  0  0  0
    6.2874   18.5087   -0.5898 H   0  0  0  0  0
    9.3721   19.3510   -5.9765 H   0  0  0  0  0
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M  CHG  2  31   1  44  -1
M  END

>  <Chemical Name>
CHEMBL466271

>  <PubChem CID>
45266389

>  <Formula>
C32H36BrIN4O6

>  <Molecular Weight>
779.470000

>  <IUPAC Name>
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)NC(CC2=CC=C(C=C2)Br)C(=O)NC3CC[N+](C3)(C)CC4=CC5=C(C=C4)OCO5.[I-]

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)N[C@@H](CC2=CC=C(C=C2)Br)C(=O)N[C@H]3CC[N+](C3)(C)CC4=CC5=C(C=C4)OCO5.[I-]

>  <InChI Std. ID>
InChI=1S/C32H35BrN4O6.HI/c1-3-41-31(39)23-7-11-25(12-8-23)35-32(40)36-27(16-21-4-9-24(33)10-5-21)30(38)34-26-14-15-37(2,19-26)18-22-6-13-28-29(17-22)43-20-42-28;/h4-13,17,26-27H,3,14-16,18-20H2,1-2H3,(H2-,34,35,36,38,39,40);1H/t26-,27-,37?;/m0./s1

>  <InChI Key>
ABPAUEWHUKZUPD-UYCLPYRZSA-N

