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mixture09.mixfile
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mixture09.mixfile
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{
"mixfileVersion": 0.01,
"name": "toothpaste",
"contents":
[
{
"units": "w/v%",
"name": "sodium fluoride",
"quantity": 0.243,
"molfile": "\nGenerated by WebMolKit\n\n 2 0 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 F 0 5 0 0 0 15 0 0 0 0 0 0\nM CHG 2 1 1 2 -1\nM END"
},
{
"name": "inactive ingredients",
"contents":
[
{
"name": "water",
"molfile": "\nGenerated by WebMolKit\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\nM END"
},
{
"name": "sorbitol",
"molfile": "\nGenerated by WebMolKit\n\n 12 11 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 1.2990 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 3.8970 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 5.1960 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 6.4950 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 2.5980 -1.5000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 3.8970 2.2500 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 5.1960 -1.5000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.7940 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 9.0930 0.7500 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.4950 2.2500 0.0000 O 0 0 0 0 0 2 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\n 3 7 1 1 0 0 0\n 4 8 1 1 0 0 0\n 5 9 1 1 0 0 0\n 6 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 6 12 1 6 0 0 0\nM END"
},
{
"name": "hydrated silica",
"molfile": "\nGenerated by WebMolKit\n\n 4 2 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nM END"
},
{
"name": "disodium pyrophosphate",
"molfile": "\nGenerated by WebMolKit\n\n 11 8 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.7500 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 1.2990 0.0000 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0\n -1.2990 0.0000 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0\n -2.5980 -0.7500 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 2.5980 -0.7500 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 2.0490 1.2990 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\n -2.0490 1.2990 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\n -0.5490 -1.2990 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 0.5490 -1.2990 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -1.2990 2.5980 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.5980 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nM CHG 4 6 -1 7 -1 10 1 11 1\nM END"
},
{
"name": "sodium lauryl sulfate",
"molfile": "\nGenerated by WebMolKit\n\n 16 14 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n 1.2990 0.7500 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 3.8970 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 5.1960 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 6.4950 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 7.7940 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 9.0930 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 10.3920 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 11.6910 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 12.9900 0.0000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 14.2890 0.7500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -1.2990 -0.7500 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -2.5980 0.0000 0.0000 Na 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 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 12 1 0 0 0 0\n 1 13 1 0 0 0 0\n 1 14 2 0 0 0 0\n 1 15 2 0 0 0 0\nM CHG 2 13 -1 16 1\nM END"
},
{
"name": "sodium hydroxide",
"molfile": "\nGenerated by WebMolKit\n\n 2 0 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\nM CHG 2 1 1 2 -1\nM END"
},
{
"name": "sodium saccharin",
"molfile": "\nGenerated by WebMolKit\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -5.7500 5.4500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -7.0490 4.7000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -7.0490 3.2000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -5.7500 2.4500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -4.4510 3.2000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -4.4510 4.7000 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -3.0244 2.7365 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n -2.1427 3.9500 0.0000 N 0 5 0 0 0 2 0 0 0 0 0 0\n -3.0244 5.1635 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.5609 6.5901 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -3.3363 1.2693 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -1.9097 1.7328 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -0.6427 3.9500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 6 1 0 0 0 0\n 9 10 2 0 0 0 0\n 7 11 2 0 0 0 0\n 7 12 2 0 0 0 0\nM CHG 2 8 -1 13 1\nM END"
},
{
"name": "titanium dioxide",
"molfile": "\nGenerated by WebMolKit\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nM END"
},
{
"name": "blue 1",
"molfile": "\nGenerated by WebMolKit\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 2.4766 -1.4137 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 3.9766 -1.4137 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 1.4346 -2.4928 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 1.7266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 4.7266 -2.7128 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 6.2266 -2.7128 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 6.9766 -1.4138 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 6.2266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 4.7266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 8.4766 -1.4138 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0\n 9.2266 -2.7128 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 9.2266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 10.7266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 8.4766 -4.0118 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 11.4766 -1.4138 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 12.9766 -1.4138 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 13.7266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 12.9766 1.1843 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 11.4766 1.1843 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 15.2266 -0.1147 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n 16.7266 -0.1147 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\n 15.2266 1.3853 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 15.2266 -1.6147 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -0.0209 -2.1299 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -1.0629 -3.2089 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -0.6494 -4.6508 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 0.8060 -5.0137 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 1.8480 -3.9347 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 2.4766 1.1843 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 1.7266 2.4834 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 0.2266 2.4834 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -0.5234 1.1843 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 0.2266 -0.1147 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 3.3035 -4.2975 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n 2.9406 -5.7530 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 4.7589 -4.6604 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\n 3.6664 -2.8421 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n 5.1724 -6.1023 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n -0.5234 3.7824 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0\n -2.0234 3.7824 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 0.2266 5.0814 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.7734 2.4834 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -0.5234 6.3805 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n 0.2266 7.6795 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -0.5234 8.9786 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.0234 8.9786 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.7734 7.6795 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.0234 6.3805 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0\n -2.7734 10.2776 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0\n -3.5234 11.5766 0.0000 O 0 5 0 0 0 1 0 0 0 0 0 0\n -4.0725 9.5276 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -1.4744 11.0276 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0\n -2.7734 12.8757 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 2 0 0 0 0\n 10 11 1 0 0 0 0\n 10 12 1 0 0 0 0\n 12 13 1 0 0 0 0\n 11 14 1 0 0 0 0\n 13 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 2 0 0 0 0\n 19 13 1 0 0 0 0\n 17 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 20 22 2 0 0 0 0\n 20 23 2 0 0 0 0\n 3 24 2 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 2 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 2 0 0 0 0\n 28 3 1 0 0 0 0\n 4 29 2 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 2 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 2 0 0 0 0\n 33 4 1 0 0 0 0\n 28 34 1 0 0 0 0\n 34 35 2 0 0 0 0\n 34 36 1 0 0 0 0\n 34 37 2 0 0 0 0\n 31 39 1 0 0 0 0\n 39 40 1 0 0 0 0\n 39 41 1 0 0 0 0\n 40 42 1 0 0 0 0\n 41 43 1 0 0 0 0\n 43 44 2 0 0 0 0\n 44 45 1 0 0 0 0\n 45 46 2 0 0 0 0\n 46 47 1 0 0 0 0\n 47 48 2 0 0 0 0\n 48 43 1 0 0 0 0\n 46 49 1 0 0 0 0\n 49 50 1 0 0 0 0\n 49 51 2 0 0 0 0\n 49 52 2 0 0 0 0\nM CHG 6 10 1 21 -1 36 -1 38 1 50 -1 53 1\nM END"
},
{
"name": "cellulose gum",
"molfile": "\nGenerated by WebMolKit\n\n 0 0 0 0 0 0 0 0 0 0999 V2000\nM END",
"identifiers":
{
"CASRN": "9004-32-4"
}
},
{
"name": "carbomer",
"identifiers":
{
"CASRN": "9003-01-4"
}
},
{
"name": "mica",
"identifiers":
{
"CASRN": "12001-26-2"
}
},
{
"name": "flavor"
}
]
}
]
}