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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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3
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Rotatable bonds
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17
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Topological polar surface area
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159.57
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Molecular weight
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710.22
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XLogP
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9.91
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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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CCCc1c(OCCCCC=CC=CC(C(c2cccc(c2)C(F)(F)F)O)Sc2ccc3c(c2)oc(cc3=O)C(=O)O)ccc(c1O)C(=O)C
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Isomeric SMILES
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CCCc1c(OCCCC/C=C\C=C\[C@@H]([C@@H](c2cccc(c2)C(F)(F)F)O)Sc2ccc3c(c2)oc(cc3=O)C(=O)O)ccc(c1O)C(=O)C
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InChI
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InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1
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InChI Key
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IXJCHVMUTFCRBH-SDUHDBOFSA-N
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