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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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2
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Rotatable bonds
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10
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Topological polar surface area
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96.12
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Molecular weight
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583.25
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XLogP
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5.77
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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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O=C(CC(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)cccc2)NC1CCOc2c1ccc(c2)CN1CCCCC1
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Isomeric SMILES
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O=C(C[C@H](c1ccccc1)NS(=O)(=O)c1ccc2c(c1)cccc2)N[C@@H]1CCOc2c1ccc(c2)CN1CCCCC1
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InChI
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InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
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InChI Key
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IQPWKAIEQBOLPJ-ROJLCIKYSA-N
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