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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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1
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Rotatable bonds
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6
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Topological polar surface area
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116.59
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Molecular weight
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473.13
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XLogP
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3.77
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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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N#Cc1ccc(c(c1)Cl)Nc1ncnc(c1C)OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
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Isomeric SMILES
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N#Cc1ccc(c(c1)Cl)Nc1ncnc(c1C)OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
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InChI
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InChI=1S/C22H24ClN5O3S/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27)/t15-,16-/m0/s1
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InChI Key
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JONDVPWMQDOELC-HOTGVXAUSA-N
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