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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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5
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Rotatable bonds
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15
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Topological polar surface area
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180.33
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Molecular weight
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669.23
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XLogP
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4.3
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(CC(CC(=O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)S(=O)(=O)Nc1cccc(c1)CC(=O)N)c1ccc(cc1)F
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Isomeric SMILES
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O[C@@H](C[C@H](CC(=O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)S(=O)(=O)Nc1cccc(c1)CC(=O)N)c1ccc(cc1)F
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InChI
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InChI=1S/C34H37F2N3O7S/c1-20(2)32-34(47(45,46)38-26-5-3-4-21(16-26)17-29(37)42)31(22-6-10-24(35)11-7-22)33(23-8-12-25(36)13-9-23)39(32)15-14-27(40)18-28(41)19-30(43)44/h3-13,16,20,27-28,38,40-41H,14-15,17-19H2,1-2H3,(H2,37,42)(H,43,44)/t27-,28-/m1/s1
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InChI Key
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ZXGVFUKWWWNTTQ-VSGBNLITSA-N
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