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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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0
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Rotatable bonds
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1
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Topological polar surface area
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34.14
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Molecular weight
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316.24
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XLogP
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5.69
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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=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
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Isomeric SMILES
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O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
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InChI
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InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
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InChI Key
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XMRPGKVKISIQBV-XWOJZHJZSA-N
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