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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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4
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Rotatable bonds
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12
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Topological polar surface area
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99.69
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Molecular weight
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513.11
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XLogP
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4.45
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(Nc1ccc(cc1)I)NNCC1C2CCC(C1CC=CCCCC(=O)O)O2
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Isomeric SMILES
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O=C(Nc1ccc(cc1)[125I])NNC[C@@H]1[C@H]2CC[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O2
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InChI
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InChI=1S/C21H28IN3O4/c22-14-7-9-15(10-8-14)24-21(28)25-23-13-17-16(18-11-12-19(17)29-18)5-3-1-2-4-6-20(26)27/h1,3,7-10,16-19,23H,2,4-6,11-13H2,(H,26,27)(H2,24,25,28)/b3-1-/t16-,17+,18+,19-/m1/s1/i22-2
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InChI Key
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AMZRVJWBVXWSAC-BYMOSMHDSA-N
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