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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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3
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Rotatable bonds
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5
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Topological polar surface area
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121.56
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Molecular weight
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420.18
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XLogP
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1.65
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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=c1[nH]c2c(nccc2cc1C)NC1CCNCC1OCC1CCS(=O)(=O)CC1
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Isomeric SMILES
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O=c1[nH]c2c(nccc2cc1C)N[C@@H]1CCNC[C@H]1OCC1CCS(=O)(=O)CC1
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InChI
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InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1
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InChI Key
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IMRGYBMGTASFSC-IAGOWNOFSA-N
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