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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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19
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Hydrogen bond donors
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6
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Rotatable bonds
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13
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Topological polar surface area
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331.7
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Molecular weight
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715.05
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XLogP
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-1.95
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(OC1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
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Isomeric SMILES
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O[C@@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
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InChI
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InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
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InChI Key
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AWJJLYZBWRIBCZ-UGTJMOTHSA-N
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