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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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2
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Rotatable bonds
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16
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Topological polar surface area
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134.89
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Molecular weight
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756.36
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XLogP
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6.39
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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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COc1ccc2c(c1)ccc(c2)S(=O)(=O)NC(c1ccc2c(c1)OCO2)CC(=O)NC(C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1C(C)CCCC1C
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Isomeric SMILES
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COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](c1ccc2c(c1)OCO2)CC(=O)N[C@@H](C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1[C@H](C)CCC[C@@H]1C
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InChI
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InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1
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InChI Key
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QGWIQIAWOCJRPI-WSCVWKGISA-N
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