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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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6
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Topological polar surface area
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103.93
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Molecular weight
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377.14
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XLogP
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2.79
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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=C(Nc1ccccc1C(=O)O)CCc1cnn2c1CCc1c2ccc(c1)O
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Isomeric SMILES
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O=C(Nc1ccccc1C(=O)O)CCc1cnn2c1CCc1c2ccc(c1)O
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InChI
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InChI=1S/C21H19N3O4/c25-15-7-9-18-13(11-15)5-8-19-14(12-22-24(18)19)6-10-20(26)23-17-4-2-1-3-16(17)21(27)28/h1-4,7,9,11-12,25H,5-6,8,10H2,(H,23,26)(H,27,28)
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InChI Key
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PCUNTWOSLIUDRR-UHFFFAOYSA-N
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