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mixture07.mixfile
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{
"mixfileVersion": 0.01,
"name": "Lithium diisopropylamide solution",
"contents":
[
{
"name": "Lithium diisopropylamide",
"molfile": "\nGenerated by WebMolKit\n\n 8 6 0 0 0 0 0 0 0 0999 V2000\n 0.2500 1.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0\n -1.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 3.0000 0.0000 Li 0 3 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 2 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM CHG 2 1 -1 8 1\nM END",
"quantity": 1,
"units": "mol/L",
"inchi": "InChI=1S/C6H14N.Li/c1-5(2)7-6(3)4;/h5-6H,1-4H3;/q-1;+1",
"inchiKey": "InChIKey=ZCSHNCUQKCANBX-UHFFFAOYSA-N"
},
{
"contents":
[
{
"name": "THF",
"molfile": "\nGenerated by WebMolKit\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n -0.2500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4600 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0000 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9600 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5000 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\nM END",
"ratio":
[
1,
8
],
"inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2",
"inchiKey": "InChIKey=WYURNTSHIVDZCO-UHFFFAOYSA-N"
},
{
"name": "hexanes",
"contents":
[
{
"molfile": "\nGenerated by WebMolKit\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -9.8500 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5510 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2519 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9529 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6538 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3548 2.3000 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 6 1 0 0 0 0\nM END",
"inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",
"inchiKey": "InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N",
"units": "%",
"name": "n-hexane",
"quantity":
[
50,
70
]
},
{
"molfile": "\nGenerated by WebMolKit\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -1.0000 7.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.2135 6.1183 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -1.7500 4.6917 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -0.2500 4.6917 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 0.2135 6.1183 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -1.0000 8.5000 0.0000 C 0 0 0 0 0 4 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\n 1 6 1 0 0 0 0\nM END",
"contents":
[],
"name": "methylcyclopentane",
"units": "%",
"quantity":
[
10,
20
],
"inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",
"inchiKey": "InChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N"
},
{
"molfile": "\nGenerated by WebMolKit\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -8.5510 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2519 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9529 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6538 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3548 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2519 0.0500 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 2 6 1 0 0 0 0\nM END",
"inchi": "InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",
"inchiKey": "InChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N",
"contents":
[],
"units": "%",
"name": "2-methylpentane",
"quantity":
[
1,
5
]
},
{
"molfile": "\nGenerated by WebMolKit\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -8.5510 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2519 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9529 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6538 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3548 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9529 3.8000 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 3 6 1 0 0 0 0\nM END",
"inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",
"inchiKey": "InChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N",
"contents":
[],
"units": "%",
"name": "3-methylpentane",
"quantity":
[
1,
5
]
},
{
"name": "other isomers"
}
],
"ratio":
[
7,
8
]
}
]
}
]
}