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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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2
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Rotatable bonds
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7
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Topological polar surface area
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109.43
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Molecular weight
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416.19
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XLogP
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4.41
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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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CC1CCC(C(C1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)C(C)C
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Isomeric SMILES
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C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)C(C)C
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InChI
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InChI=1S/C21H28N4O3S/c1-14(2)18-10-5-15(3)13-19(18)20(26)24-16-6-8-17(9-7-16)29(27,28)25-21-22-11-4-12-23-21/h4,6-9,11-12,14-15,18-19H,5,10,13H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18+,19-/m1/s1
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InChI Key
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IIVDSKOVPRNBND-AYOQOUSVSA-N
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