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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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11
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Hydrogen bond donors
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6
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Rotatable bonds
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6
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Topological polar surface area
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252.48
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Molecular weight
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419.98
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XLogP
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-3.25
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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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OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1ccc(=O)[nH]c1=S
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Isomeric SMILES
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O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=S
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InChI
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InChI=1S/C9H14N2O11P2S/c12-5-1-2-11(9(25)10-5)8-7(14)6(13)4(21-8)3-20-24(18,19)22-23(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,10,12,25)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
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InChI Key
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BMJOHSBBMARQHC-XVFCMESISA-N
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