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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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12
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Topological polar surface area
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81.67
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Molecular weight
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451.28
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XLogP
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3.97
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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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CCC(C1CC(CCN1CCCNC(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1)O
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Isomeric SMILES
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CC[C@@H]([C@H]1C[C@H](CCN1CCCNC(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1)O
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InChI
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InChI=1S/C27H37N3O3/c1-3-26(32)25-18-22(17-21-9-5-4-6-10-21)13-16-30(25)15-8-14-28-27(33)29-24-12-7-11-23(19-24)20(2)31/h4-7,9-12,19,22,25-26,32H,3,8,13-18H2,1-2H3,(H2,28,29,33)/t22-,25-,26+/m1/s1
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InChI Key
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UEKNCACYTQCRSI-RCXJIHSJSA-N
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