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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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2
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Rotatable bonds
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12
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Topological polar surface area
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110.67
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Molecular weight
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560.14
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XLogP
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4.47
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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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COc1cc(ccc1OC)c1cnc(nc1)SCC(=O)NCCC1NCC(C1)Cc1ccc(c(c1)Cl)Cl
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Isomeric SMILES
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COc1cc(ccc1OC)c1cnc(nc1)SCC(=O)NCC[C@H]1NC[C@@H](C1)Cc1ccc(c(c1)Cl)Cl
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InChI
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InChI=1S/C27H30Cl2N4O3S/c1-35-24-6-4-19(12-25(24)36-2)20-14-32-27(33-15-20)37-16-26(34)30-8-7-21-10-18(13-31-21)9-17-3-5-22(28)23(29)11-17/h3-6,11-12,14-15,18,21,31H,7-10,13,16H2,1-2H3,(H,30,34)/t18-,21-/m1/s1
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InChI Key
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OPLAETMHSJFRBS-WIYYLYMNSA-N
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