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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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3
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Rotatable bonds
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17
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Topological polar surface area
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137.29
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Molecular weight
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472.25
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XLogP
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8.11
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCCCCCC=CC=CC(C(c1cccc(c1)c1nnn[nH]1)O)SCCC(=O)O
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Isomeric SMILES
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CCCCCCCCC/C=C\C=C\[C@H]([C@H](c1cccc(c1)c1nnn[nH]1)O)SCCC(=O)O
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InChI
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InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1
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InChI Key
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YPHOSUPSOWQQCB-AFOLHBCXSA-N
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