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Add dataset dataset_33 #162

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71 changes: 71 additions & 0 deletions processed_data/0407/0407_descriptors_canonical_success.tsv

Large diffs are not rendered by default.

71 changes: 71 additions & 0 deletions processed_data/0407/0407_descriptors_isomeric_success.tsv

Large diffs are not rendered by default.

71 changes: 71 additions & 0 deletions processed_data/0407/0407_fingerprints_ecfp6_canonical_success.tsv

Large diffs are not rendered by default.

71 changes: 71 additions & 0 deletions processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv

Large diffs are not rendered by default.

71 changes: 71 additions & 0 deletions processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,71 @@
id bits.on
0407_00001 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164
0407_00002 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165
0407_00003 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164
0407_00004 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164
0407_00005 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165
0407_00006 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165
0407_00007 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164
0407_00008 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165
0407_00009 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00010 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0407_00011 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164
0407_00012 53,54,72,89,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0407_00013 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00014 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165
0407_00015 53,54,57,62,72,89,90,98,101,104,105,112,113,120,123,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00016 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00017 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165
0407_00018 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00019 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00020 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00021 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165
0407_00022 39,40,47,48,51,54,55,58,59,60,61,64,65,67,69,73,81,82,83,88,90,91,95,96,102,104,105,106,109,112,121,124,130,131,132,136,137,139,140,144,146,147,148,150,151,153,155,156,157,159,161,162,163,164,165
0407_00023 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00024 53,54,72,89,93,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165
0407_00025 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165
0407_00026 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0407_00027 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00028 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165
0407_00029 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00030 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00031 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165
0407_00032 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0407_00033 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165
0407_00034 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00035 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165
0407_00036 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165
0407_00037 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00038 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00039 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00040 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00041 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00042 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00043 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00044 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00045 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00046 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00047 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00048 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00049 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00050 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165
0407_00051 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00052 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00053 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00054 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00055 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00056 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00058 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00059 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00060 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00061 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00062 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00063 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165
0407_00064 50,66,74,76,90,99,108,112,115,123,127,131,132,136,139,140,141,143,146,149,150,152,154,157,159,160,163,164,165
0407_00065 54,72,99,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00066 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00067 53,54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165
0407_00068 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00069 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165
0407_00070 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165
71 changes: 71 additions & 0 deletions processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,71 @@
id bits.on
0407_00001 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164
0407_00002 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165
0407_00003 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164
0407_00004 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164
0407_00005 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165
0407_00006 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165
0407_00007 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164
0407_00008 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165
0407_00009 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00010 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0407_00011 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164
0407_00012 53,54,72,89,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0407_00013 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00014 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165
0407_00015 53,54,57,62,72,89,90,98,101,104,105,112,113,120,123,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00016 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00017 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165
0407_00018 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00019 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00020 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00021 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165
0407_00022 39,40,47,48,51,54,55,58,59,60,61,64,65,67,69,73,81,82,83,88,90,91,95,96,102,104,105,106,109,112,121,124,130,131,132,136,137,139,140,144,146,147,148,150,151,153,155,156,157,159,161,162,163,164,165
0407_00023 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00024 53,54,72,89,93,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165
0407_00025 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165
0407_00026 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0407_00027 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0407_00028 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165
0407_00029 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00030 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00031 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165
0407_00032 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0407_00033 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165
0407_00034 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00035 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165
0407_00036 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165
0407_00037 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00038 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00039 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00040 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00041 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00042 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00043 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00044 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00045 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00046 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00047 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00048 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00049 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00050 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165
0407_00051 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00052 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00053 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00054 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00055 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00056 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00058 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165
0407_00059 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00060 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00061 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0407_00062 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00063 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165
0407_00064 50,66,74,76,90,99,108,112,115,123,127,131,132,136,139,140,141,143,146,149,150,152,154,157,159,160,163,164,165
0407_00065 54,72,99,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165
0407_00066 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00067 53,54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165
0407_00068 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0407_00069 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165
0407_00070 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165

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71 changes: 71 additions & 0 deletions processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv

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7 changes: 7 additions & 0 deletions processed_data/0407/0407_gradient.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
t [min] flow rate [ml/min] A [%] B [%]
0 0.28 100 0
1 0.28 100 0
3 0.28 90 10
18 0.28 60 40
21 0.28 0 100
25.5 0.28 0 100
2 changes: 2 additions & 0 deletions processed_data/0407/0407_info.tsv
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@@ -0,0 +1,2 @@
id url source comment authors name missing information mail
0407 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi ROASMI_33
2 changes: 2 additions & 0 deletions processed_data/0407/0407_metadata.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D
0407 Waters ACQUITY UPLC HSS T3 L1 150 2.1 1.8 40 0.28 1.18125 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0
Binary file added processed_data/0407/0407_report_canonical.pdf
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Binary file added processed_data/0407/0407_report_isomeric.pdf
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71 changes: 71 additions & 0 deletions processed_data/0407/0407_rtdata_canonical_success.tsv

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71 changes: 71 additions & 0 deletions processed_data/0407/0407_rtdata_isomeric_success.tsv

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2 changes: 2 additions & 0 deletions processed_data/0407/0407_validation_qspr_outliers.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
id error
0407_00045 8.113434551174114
1 change: 1 addition & 0 deletions processed_data/studies.tsv
Original file line number Diff line number Diff line change
@@ -403,3 +403,4 @@ id name url pmid source method.type comment missing information authors mail
0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron
0405 ROASMI_51 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu
0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan
0407 ROASMI_33 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi
7 changes: 7 additions & 0 deletions raw_data/0407/0407_gradient.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
t [min] flow rate [ml/min] A [%] B [%]
0 0.28 100 0
1 0.28 100 0
3 0.28 90 10
18 0.28 60 40
21 0.28 0 100
25.5 0.28 0 100
2 changes: 2 additions & 0 deletions raw_data/0407/0407_info.tsv
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@@ -0,0 +1,2 @@
id url source comment authors name missing information mail
0407 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi ROASMI_33
2 changes: 2 additions & 0 deletions raw_data/0407/0407_metadata.tsv
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@@ -0,0 +1,2 @@
id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit
0407 Waters ACQUITY UPLC HSS T3 L1 150.0 2.1 1.8 40.0 0.28 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % %
30 changes: 30 additions & 0 deletions raw_data/0407/0407_metadata.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,30 @@
column:
name: Waters ACQUITY UPLC HSS T3
id: 2.1
temperature: 40
flowrate: 0.28
usp.code: L1
length: 150
particle.size: '1.8'
eluent:
A:
h2o:
value: 100
unit: '%'
meoh:
value: 0
unit: '%'
formic:
value: 0.1
unit: '%'
B:
h2o:
value: 0
unit: '%'
meoh:
value: 100
unit: '%'
formic:
value: 0.1
unit: '%'
id: '0407'
71 changes: 71 additions & 0 deletions raw_data/0407/0407_rtdata.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,71 @@
id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment
0407_00001 1.2 232 NC(CCCNC(N)=N)C(O)=O C(CC(C(=O)O)N)CN=C(N)N
0407_00002 1.49 614 OC(=O)C1CCCN1 C1CC(NC1)C(=O)O
0407_00003 2.07 1182 CC(C)C(N)C(O)=O CC(C)C(C(=O)O)N
0407_00004 2.46 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
0407_00005 3.94 1188 C1=NC2=C(N1)C(=O)NC(=O)N2 C1=NC2=C(N1)C(=O)NC(=O)N2
0407_00006 4.05 1153 NC(Cc1ccc(O)cc1)C(O)=O C1=CC(=CC=C1CC(C(=O)O)N)O
0407_00007 4.21 857 CC(C)CC(N)C(O)=O CC(C)CC(C(=O)O)N
0407_00008 5.95 994 NC(Cc1ccccc1)C(O)=O C1=CC=C(C=C1)CC(C(=O)O)N
0407_00009 6.46 65084 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
0407_00010 6.83 370 OC(=O)c1cc(O)c(O)c(O)c1 C1=C(C=C(C(=C1O)O)O)C(=O)O
0407_00011 7.04 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O CC(C)(CO)C(C(=O)NCCC(=O)O)O
0407_00012 7.71 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
0407_00013 8.12 146798 O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
0407_00014 8.26 1148 NC(Cc1c[nH]c2ccccc12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
0407_00015 8.34 124025 O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
0407_00016 8.35 11250133 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
0407_00017 9.29 72551452 O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O
0407_00018 9.39 147299 O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
0407_00019 9.4 72277 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
0407_00020 9.62 1203 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
0407_00021 9.66 72551455 O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O
0407_00022 10.51 146026570 C1=CC=C2C(=C1)C(CCO)=C(N2)S(O)(=O)=O C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO
0407_00023 10.57 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
0407_00024 10.89 69501207 C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O
0407_00025 11.27 443650 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
0407_00026 11.74 2518 OC(=O)C=Cc1ccc(O)c(O)c1 C1=CC(=C(C=C1C=CC(=O)O)O)O
0407_00027 12.59 72276 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1
0407_00028 13.35 443651 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
0407_00029 14.2 13250 CCOC(=O)c1cc(O)c(O)c(O)c1 CCOC(=O)C1=CC(=C(C(=C1)O)O)O
0407_00030 14.43 107905 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1
0407_00031 14.55 443654 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
0407_00032 14.6 493570 Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
0407_00033 14.79 443652 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
0407_00034 15.18 65064 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
0407_00035 15.34 92904 OC(Cc1c[nH]c2ccccc12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
0407_00036 15.77 5281718 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
0407_00037 16.57 44259442 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O
0407_00038 16.87 15385440 CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
0407_00039 16.98 44259426 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O
0407_00040 17.74 44195285 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC=C3)CO
0407_00041 18.14 15714477 OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O
0407_00042 18.4 44256961 O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C
0407_00043 18.55 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1
0407_00044 18.64 135430431 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(O)=C3C=O)CO
0407_00045 18.97 131750813 C=1C(=CC(=C2C1OC(C(C2=O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(O)=O)O)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
0407_00046 19.06 5280804 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
0407_00047 19.41 5281643 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
0407_00048 19.53 72193652 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
0407_00049 19.59 72193646 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
0407_00050 19.61 10178463 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
0407_00051 19.65 44259475 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO
0407_00052 19.84 5281855 Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
0407_00053 20.01 15922818 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
0407_00054 20.13 5281672 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
0407_00055 20.19 5318759 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
0407_00056 20.19 72193656 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O
0407_00057 20.22 5282102 C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4
0407_00058 20.22 101429462 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O
0407_00059 20.29 5318645 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
0407_00060 20.34 71308234 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O
0407_00061 20.35 44259492 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
0407_00062 20.35 72193654 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O
0407_00063 20.4 1548910 Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1
0407_00064 20.62 643732 CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
0407_00065 20.69 5317238 C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O
0407_00066 20.78 5280343 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
0407_00067 20.88 5282154 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
0407_00068 21.17 5280863 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
0407_00069 21.22 5281654 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
0407_00070 21.27 5281953 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
71 changes: 71 additions & 0 deletions raw_data/0407/0407_rtdata.tsv.old
Original file line number Diff line number Diff line change
@@ -0,0 +1,71 @@
rt comment id pubchem.cid pubchem.smiles.isomeric
1.2 draft_01362_00001 232 NC(CCCNC(N)=N)C(O)=O
1.49 draft_01362_00002 614 OC(=O)C1CCCN1
2.07 draft_01362_00003 1182 CC(C)C(N)C(O)=O
2.46 draft_01362_00004 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
3.94 draft_01362_00005 1188 C1=NC2=C(N1)C(=O)NC(=O)N2
4.05 draft_01362_00006 1153 NC(Cc1ccc(O)cc1)C(O)=O
4.21 draft_01362_00007 857 CC(C)CC(N)C(O)=O
5.95 draft_01362_00008 994 NC(Cc1ccccc1)C(O)=O
6.46 draft_01362_00009 65084 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
6.83 draft_01362_00010 370 OC(=O)c1cc(O)c(O)c(O)c1
7.04 draft_01362_00011 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O
7.71 draft_01362_00012 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
8.12 draft_01362_00013 146798 O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
8.26 draft_01362_00014 1148 NC(Cc1c[nH]c2ccccc12)C(O)=O
8.34 draft_01362_00015 124025 O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
8.35 draft_01362_00016 11250133 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
9.29 draft_01362_00017 72551452 O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O
9.39 draft_01362_00018 147299 O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
9.4 draft_01362_00019 72277 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
9.62 draft_01362_00020 1203 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O
9.66 draft_01362_00021 72551455 O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O
10.51 draft_01362_00022 146026570 C1=CC=C2C(=C1)C(CCO)=C(N2)S(O)(=O)=O
10.57 draft_01362_00023 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
10.89 draft_01362_00024 69501207 C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O
11.27 draft_01362_00025 443650 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
11.74 draft_01362_00026 2518 OC(=O)C=Cc1ccc(O)c(O)c1
12.59 draft_01362_00027 72276 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1
13.35 draft_01362_00028 443651 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
14.2 draft_01362_00029 13250 CCOC(=O)c1cc(O)c(O)c(O)c1
14.43 draft_01362_00030 107905 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1
14.55 draft_01362_00031 443654 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
14.6 draft_01362_00032 493570 Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
14.79 draft_01362_00033 443652 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
15.18 draft_01362_00034 65064 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
15.34 draft_01362_00035 92904 OC(Cc1c[nH]c2ccccc12)C(O)=O
15.77 draft_01362_00036 5281718 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
16.57 draft_01362_00037 44259442 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O
16.87 draft_01362_00038 15385440 CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
16.98 draft_01362_00039 44259426 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O
17.74 draft_01362_00040 44195285 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC=C3)CO
18.14 draft_01362_00041 15714477 OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O
18.4 draft_01362_00042 44256961 O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C
18.55 draft_01362_00043 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1
18.64 draft_01362_00044 135430431 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(O)=C3C=O)CO
18.97 draft_01362_00045 131750813 C=1C(=CC(=C2C1OC(C(C2=O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(O)=O)O)O)O)O)O
19.06 draft_01362_00046 5280804 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
19.41 draft_01362_00047 5281643 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
19.53 draft_01362_00048 72193652 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
19.59 draft_01362_00049 72193646 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
19.61 draft_01362_00050 10178463 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
19.65 draft_01362_00051 44259475 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO
19.84 draft_01362_00052 5281855 Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
20.01 draft_01362_00053 15922818 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
20.13 draft_01362_00054 5281672 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
20.19 draft_01362_00055 5318759 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
20.19 draft_01362_00056 72193656 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O
20.22 draft_01362_00057 5282102 C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4
20.22 draft_01362_00058 101429462 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O
20.29 draft_01362_00059 5318645 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
20.34 draft_01362_00060 71308234 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O
20.35 draft_01362_00061 44259492 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
20.35 draft_01362_00062 72193654 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O
20.4 draft_01362_00063 1548910 Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1
20.62 draft_01362_00064 643732 CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
20.69 draft_01362_00065 5317238 C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O
20.78 draft_01362_00066 5280343 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
20.88 draft_01362_00067 5282154 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
21.17 draft_01362_00068 5280863 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
21.22 draft_01362_00069 5281654 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
21.27 draft_01362_00070 5281953 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
1 change: 1 addition & 0 deletions raw_data/studies.tsv
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@@ -403,3 +403,4 @@ id name url pmid source method.type comment missing information authors mail
0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron
0405 ROASMI_51 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu
0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan
0407 ROASMI_33 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi