Synonyms: PSB 1114 | PSB-1114
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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13
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Hydrogen bond donors
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7
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Rotatable bonds
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8
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Topological polar surface area
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299.59
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Molecular weight
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533.95
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XLogP
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-4.49
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No. Lipinski's rules broken
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2
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1C(COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O)OC(C1O)n1ccc(=S)[nH]c1=O
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Isomeric SMILES
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O[C@@H]1[C@@H](COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O)O[C@H]([C@@H]1O)n1ccc(=S)[nH]c1=O
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InChI
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InChI=1S/C10H15F2N2O13P3S/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-3-4-6(15)7(16)8(26-4)14-2-1-5(31)13-9(14)17/h1-2,4,6-8,15-16H,3H2,(H,21,22)(H,23,24)(H,13,17,31)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
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InChI Key
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DFGBPSGNGNHNQM-XVFCMESISA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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