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mixturelist.json
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mixturelist.json
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[
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{"contents":[{"name":"Pentylmagnesium chloride","quantity":2,"units":"mol/L","molfile":"\nGenerated by WebMolKit\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.2213 -0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0270 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3561 -0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5504 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9336 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6044 -0.1145 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9875 0.4660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM END","smiles":"C(CCCC)[Mg]Cl","autoName":"Pentylmagnesium chloride (2 mol/L)"},{"name":"THF","molfile":"\nGenerated by WebMolKit\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 0.5341 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6795 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2159 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2841 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7476 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 1 1 0 0 0 0\nM END","autoName":"THF"}],"mixfileVersion":0.01,"originalName":"Pentylmagnesium chloride solution 2.0 M in THF","originalTags":"MMMMMMMMMMMMMMMMMMMMMMMMJJJJJJJJJJQQQQQJSSJMMM","source":"../data/training.json:2262","autoName":"Pentylmagnesium chloride (2 mol/L) in THF","codeClass":"[MQmol/L,M]"},
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