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346.5882960146485 224.87069379589855 17.03667141080838 12.169936296551537 12.440802060719948 11.607074286131787 9.44742442984026 0.2686812213084704 -0.10250180669098059 -0.0572251201573577 0.02227803557469428 -0.03917613525482974 2 3 14.603276999999999 21.738723 diff --git a/processed_data/77293/77293_fingerprints_ecfp6_canonical_success.tsv b/processed_data/77293/77293_fingerprints_ecfp6_canonical_success.tsv index 071c3a3df..b8dbdd070 100644 --- a/processed_data/77293/77293_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/77293/77293_fingerprints_ecfp6_canonical_success.tsv @@ -15,14 +15,12 @@ id bits.on 77293_00014 14,16,20,30,32,34,42,58,94,107,118,130,141,153,162,207,320,353,451,475,481,508,564,621,626,635,727,747,850,946 77293_00015 1,10,11,15,26,29,42,46,57,83,89,94,117,134,151,163,221,235,247,278,327,330,347,353,370,373,374,378,407,409,422,452,458,459,461,467,499,515,531,532,540,550,574,626,640,669,676,701,711,726,769,879,888,908,928,933,947,948,957,963,968,974,1012 77293_00016 15,20,89,90,94,137,153,252,339,463,480,497,508,530,547,626,664,727,737,752,772,773,778,803,820,951,972,976,998,1008 -77293_00017 20,49,94,153,207,225,231,391,399,480,497,508,530,556,626,662,727,752,778,802,803,904,918,948,976,992,1002 77293_00018 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 77293_00019 20,59,94,107,134,148,153,207,445,480,508,511,529,552,626,727,832 77293_00020 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 77293_00021 1,10,15,25,55,96,134,201,242,245,272,277,309,440,487,495,498,503,506,508,539,550,662,742,786,797,968,986 77293_00022 41,65,69,88,134,245,262,328,396,407,479,506,508,524,583,585,603,662,679,686,754,773,784,806,937,940,948,969 77293_00023 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 -77293_00024 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 77293_00025 20,50,62,64,94,101,111,153,154,159,174,207,208,225,231,236,238,256,283,312,361,390,391,477,480,481,497,508,530,556,599,626,635,661,662,704,727,752,778,803,818,826,850,864,918,923,948,976,994 77293_00026 13,20,62,94,153,180,207,225,231,282,283,390,391,399,411,480,497,508,530,556,626,662,685,727,752,755,778,779,803,826,886,918,948,976,994 77293_00027 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 @@ -56,8 +54,6 @@ id bits.on 77293_00055 20,62,94,107,153,196,207,225,231,269,283,329,390,399,454,508,531,556,626,662,707,727,755,778,781,826,948,994,1022 77293_00056 20,94,107,120,205,207,390,508,542,626,727,936 77293_00057 20,94,107,207,378,390,508,538,542,578,626,727,794,936 -77293_00058 10,108,134,189,245,311,346,394,416,452,479,485,508,662,744,766,968,1022 -77293_00059 20,62,94,107,153,196,207,225,231,269,283,329,390,399,454,508,531,556,626,662,707,727,755,778,781,826,948,994,1022 77293_00060 20,94,107,207,378,390,508,538,542,578,626,727,794,936 77293_00061 20,94,107,207,378,390,508,538,542,578,626,727,794,936 77293_00062 20,94,153,207,240,326,346,390,397,419,474,508,538,568,576,626,697,704,719,727,748,874,936,969 @@ -72,7 +68,6 @@ id bits.on 77293_00071 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 77293_00072 20,75,94,96,134,153,283,353,354,457,480,487,497,508,519,530,533,550,626,640,675,696,719,727,752,786,919,935,945,968,1010 77293_00073 20,25,91,93,117,134,138,153,207,226,262,270,281,353,369,381,387,390,438,476,508,515,531,550,601,626,640,659,727,799,808,824,831,968,976,989 -77293_00074 15,96,101,114,134,144,153,272,289,372,383,389,479,487,503,550,581,603,654,662,670,714,762,764,778,786,797,812,847,893,896,948,968 77293_00075 17,21,26,79,122,134,148,160,212,226,304,353,369,381,405,430,476,515,550,598,626,640,676,698,712,735,787,825,850,869,946,968 77293_00076 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 77293_00077 4,20,94,120,134,141,160,164,177,188,304,347,349,368,401,437,469,508,510,515,549,551,626,705,727,744,778,803,825,850,931,948,968 @@ -99,7 +94,6 @@ id bits.on 77293_00098 13,20,62,94,134,153,175,207,225,231,254,282,283,312,390,399,431,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 77293_00099 13,20,62,94,134,153,175,207,225,231,254,282,283,312,390,399,431,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 77293_00100 20,29,94,128,134,153,206,256,270,298,359,374,436,445,480,485,487,508,515,516,550,586,626,640,676,708,727,781,792,864,871,897,898,927,968,1011 -77293_00101 20,94,107,153,176,207,326,508,541,576,626,677,727,802,942,948 77293_00102 153,207,326,390,538,576,626,697,704,726,874,992,997 77293_00103 20,29,94,134,153,203,268,270,334,432,455,480,487,508,515,522,550,586,588,626,640,674,676,727,781,792,822,857,968 77293_00104 13,20,62,94,134,153,175,207,225,231,254,282,283,312,390,399,431,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 @@ -172,7 +166,6 @@ id bits.on 77293_00171 102,134,223,236,240,245,248,249,319,376,405,422,487,506,508,524,576,582,595,630,662,686,715,727,743,778,784,808,948,968,969,981,982 77293_00172 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 77293_00173 20,194,207,390,508,575,626,727,762,802,909,948 -77293_00174 20,96,134,145,298,421,458,470,487,508,550,727,762,891,897,898,927,948,968 77293_00175 20,140,153,218,288,307,347,430,508,544,600,700,718,727,762,833,840,886,919,932,948,989 77293_00176 20,21,32,35,73,89,111,133,134,136,141,144,145,147,148,153,170,210,215,226,227,260,262,270,281,304,311,320,326,330,337,347,353,360,369,371,381,392,428,430,435,461,462,466,467,476,477,508,515,550,551,561,562,579,598,599,601,608,626,640,645,651,678,711,712,717,719,727,735,737,740,762,768,785,786,787,790,791,804,825,850,863,913,936,939,948,968,974,994,1000,1017 77293_00177 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 @@ -198,7 +191,6 @@ id bits.on 77293_00197 36,82,89,110,153,166,240,311,324,326,327,330,369,461,481,626,647,671,687,698,719,791,830,894,936,974,1008 77293_00198 7,73,89,96,134,145,153,167,170,194,207,247,256,273,311,321,326,327,330,336,337,346,347,369,377,392,396,399,420,421,435,461,486,487,505,547,550,555,562,579,601,613,626,647,660,686,719,734,740,785,787,791,802,816,828,835,909,910,936,968,974,979,994 77293_00199 15,42,74,115,119,134,150,192,245,274,281,310,400,421,422,437,452,461,466,508,531,532,544,550,566,567,568,642,657,693,717,732,748,793,842,879,968,997,1016 -77293_00200 96,134,145,421,481,487,550,716,805,834,862,887,968 77293_00201 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 77293_00202 20,77,94,107,111,122,134,153,207,247,281,285,310,319,326,338,366,387,395,405,408,481,508,516,524,530,576,602,626,629,668,673,686,727,739,757,827,913,925,947,948,968,986,989,999 77293_00203 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 @@ -208,13 +200,10 @@ id bits.on 77293_00207 4,15,29,44,89,112,117,134,151,153,175,195,201,214,226,228,234,245,255,268,270,281,305,347,353,363,378,408,457,461,495,508,515,522,529,549,550,626,640,651,666,705,706,709,711,724,738,758,765,777,778,814,858,893,906,948,954,968,1012 77293_00208 15,20,66,134,151,175,240,274,300,347,439,508,524,549,565,573,645,680,686,697,727,749,768,789,802,840,948,968,974,987,988,1024 77293_00209 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 -77293_00210 29,89,98,114,134,153,156,207,245,326,390,394,449,453,461,508,534,551,576,578,621,626,640,656,789,878,922,948 77293_00211 14,15,18,20,26,27,30,80,83,89,94,103,115,134,135,136,139,151,153,159,163,193,205,222,244,245,250,260,274,282,285,289,321,326,377,386,394,401,463,466,473,488,495,499,508,510,516,545,557,570,572,626,636,656,661,678,727,747,763,765,772,780,819,822,828,831,836,843,857,883,916,926,936,948,951,964,968,1009,1014 77293_00212 20,83,94,107,118,141,153,207,341,353,440,481,508,511,626,634,635,727 77293_00213 20,83,93,94,107,118,134,141,153,207,480,481,508,511,626,628,635,727 -77293_00214 2,15,20,26,33,62,89,92,94,129,134,136,141,163,220,245,249,304,323,329,332,353,437,451,484,499,508,514,515,539,551,573,626,645,659,710,724,762,772,801,803,809,819,822,829,843,844,850,916,936,948,987,1001 77293_00215 18,22,36,54,57,89,148,153,266,347,366,369,399,461,495,508,555,562,588,626,647,692,693,719,743,763,785,786,791,796,936,954,959,974 -77293_00216 15,20,62,89,96,118,128,132,134,145,146,153,167,189,207,266,286,326,347,419,421,445,487,508,512,524,536,550,572,576,601,622,626,647,686,727,762,772,824,860,863,904,919,942,948,964,968,1000,1003 77293_00217 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 77293_00218 8,9,15,20,34,89,94,95,96,134,145,158,167,170,193,200,220,223,245,249,252,328,335,347,355,363,421,425,435,438,446,461,473,487,508,510,513,515,536,550,554,562,570,573,619,626,635,640,677,683,705,711,713,719,724,727,748,790,792,795,812,872,899,905,936,965,968,970,974,978,987,995,1006,1014 77293_00219 20,94,96,134,145,169,298,421,456,487,508,523,550,626,727,897,898,947,968 @@ -225,13 +214,10 @@ id bits.on 77293_00224 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 77293_00225 19,20,44,54,56,57,65,71,89,123,124,125,134,139,153,163,165,172,192,235,256,269,300,302,319,341,347,357,361,364,369,374,392,396,405,412,422,432,436,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,871,881,887,897,898,899,900,918,919,936,948,954,959,960,963,968,974,975 77293_00226 15,20,29,89,138,185,254,263,341,387,437,508,626,632,688,727,762,818,885,892,912,936,948,963,964,983 -77293_00227 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 -77293_00228 20,28,39,58,65,66,73,77,82,94,126,129,134,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,391,405,418,457,468,480,490,494,495,506,508,525,530,541,567,571,579,582,592,614,615,620,626,627,662,687,689,727,752,756,772,783,786,802,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 77293_00229 3,15,18,23,26,29,49,59,88,89,134,144,173,197,203,204,215,219,223,229,245,257,318,329,339,372,452,461,508,512,534,567,584,588,603,606,614,619,624,626,660,793,808,813,819,855,885,887,906,936,948,973,977,1010,1013 77293_00230 15,16,17,33,83,89,114,134,245,256,260,290,335,347,353,364,394,435,461,481,505,508,515,523,529,549,550,560,626,640,661,666,676,683,717,750,759,778,801,812,826,827,874,918,925,936,947,948,950,958,968,980 77293_00231 15,20,79,89,94,121,134,153,172,245,264,301,374,381,422,479,480,493,497,508,528,530,547,553,562,626,647,660,662,709,727,743,752,773,778,789,803,887,913,952,972,976,981,1003,1008,1023 77293_00232 20,31,45,62,68,96,134,151,153,159,165,207,211,231,242,254,292,347,436,487,508,544,550,567,589,652,727,778,807,826,855,866,889,948,968,977,994,1006,1008,1017 -77293_00233 1,4,15,25,33,77,89,98,103,122,134,137,152,155,175,201,209,242,255,303,305,319,347,353,354,374,390,402,412,437,451,487,515,524,540,549,626,640,642,654,665,666,683,686,705,744,778,782,790,870,871,897,910,927,941,948,958,968,1022 77293_00234 20,62,94,153,255,480,508,530,626,727,752,915,948,994 77293_00235 20,62,124,138,153,171,182,207,225,272,306,338,347,387,423,434,497,508,511,526,530,536,575,627,640,700,727,747,827,833,888,915,916,919,948,994 77293_00236 77,153,241,424,436,481,556,778,864,913 @@ -255,7 +241,6 @@ id bits.on 77293_00254 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 77293_00255 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 77293_00256 20,77,94,107,118,141,153,207,231,250,436,441,481,483,487,508,626,635,679,727,778,877,913 -77293_00257 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 77293_00258 20,51,94,107,118,141,153,174,207,231,250,270,341,360,441,481,504,508,516,552,558,626,635,636,643,679,727,778,789,986 77293_00259 3,15,20,23,26,28,31,32,34,89,102,134,148,151,201,205,211,212,227,229,245,262,266,303,328,347,353,396,426,435,448,461,469,508,515,534,545,563,575,580,592,608,626,640,648,654,656,667,673,683,701,711,719,726,727,747,752,762,774,825,858,878,894,897,908,910,917,936,968,974,1009,1011,1012,1022 77293_00260 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 @@ -316,10 +301,8 @@ id bits.on 77293_00315 15,17,33,55,57,73,89,129,134,162,245,284,353,446,461,508,515,529,542,550,573,596,620,626,640,661,676,683,711,728,733,750,756,759,827,882,896,931,947,954,955,968,974,987,1012 77293_00316 15,47,89,134,226,245,260,294,467,506,508,604,662,675,709,723,776,779,789,836,874,948,981,1020 77293_00317 2,15,134,201,226,233,245,350,424,506,508,553,559,569,628,662,723,766,981,1022 -77293_00318 16,20,35,57,58,153,158,182,201,266,326,347,358,508,588,626,692,727,763,801,898,954 77293_00319 20,25,153,218,251,300,347,475,508,530,549,640,727,806,948 77293_00320 20,94,144,305,402,508,626,727,757,948,977,1009 -77293_00321 13,14,15,25,26,32,44,53,60,89,99,115,128,134,144,151,184,204,212,214,222,241,259,260,269,274,280,285,288,351,400,426,437,458,460,461,471,473,492,499,517,528,539,540,547,548,566,591,618,626,690,693,694,696,709,711,714,746,753,757,772,782,793,813,818,822,829,832,863,873,874,936,937,948,964,968,983,998 77293_00322 4,9,15,17,30,98,134,197,223,243,245,303,335,347,353,359,385,438,446,461,508,513,515,529,549,550,554,570,573,618,626,640,661,676,683,705,709,736,748,750,759,766,772,778,783,827,899,935,936,947,948,968,970,978,997 77293_00323 20,62,94,107,118,141,153,185,207,225,231,250,283,293,411,441,481,508,556,626,635,679,727,755,778,826,948,994 77293_00324 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 @@ -340,7 +323,6 @@ id bits.on 77293_00339 20,77,94,107,118,141,153,185,207,225,231,250,374,424,436,441,458,481,508,626,635,679,727,778,913,916 77293_00340 1,12,15,20,26,29,60,68,85,89,134,158,222,251,276,285,315,325,336,350,449,454,467,492,493,499,515,550,563,566,567,618,626,640,676,698,716,733,763,769,772,830,879,908,936,947,948,954,968,996,1008,1011,1022 77293_00341 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 -77293_00342 20,99,153,174,177,270,341,343,347,360,455,481,504,505,508,516,530,544,554,640,646,662,663,675,727,948,986,994,1019 77293_00343 20,94,107,153,207,254,430,508,605,626,686,727,871,948,994 77293_00344 19,44,54,56,57,65,89,105,119,124,131,134,139,153,163,165,166,172,184,192,207,211,220,221,240,245,253,256,262,269,292,300,302,308,310,319,347,364,367,369,374,390,394,399,400,403,405,411,412,422,423,436,451,461,464,467,475,481,486,489,492,506,508,515,524,525,532,538,555,558,559,566,580,582,585,596,600,603,607,615,616,622,625,626,629,638,647,658,662,668,678,680,690,692,704,710,719,728,746,755,763,783,785,791,841,887,892,900,914,919,934,936,948,954,959,960,968,974,975,981,1006,1018,1024 77293_00345 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 @@ -363,7 +345,6 @@ id bits.on 77293_00362 15,33,73,83,89,114,128,134,153,170,220,245,256,260,290,299,311,316,326,327,330,335,346,347,353,364,369,394,435,442,461,473,486,499,508,515,550,560,562,597,620,626,628,640,660,661,663,676,683,701,717,719,724,733,787,791,793,801,826,827,864,882,893,918,925,936,947,950,968,974 77293_00363 5,15,20,26,51,58,70,87,89,94,102,134,139,193,196,217,222,245,249,258,261,262,270,290,317,318,442,461,463,493,499,500,508,511,532,535,574,584,593,598,626,646,656,677,712,717,727,772,776,778,780,853,855,888,895,907,909,936,948,962,963,968,973,979,994,1015 77293_00364 4,12,15,20,40,62,79,91,101,105,134,145,153,175,201,207,225,226,231,270,280,281,282,283,337,347,353,387,390,408,436,483,508,511,515,530,549,550,626,635,640,657,666,705,706,711,727,778,779,786,826,858,948,968,994 -77293_00365 6,20,26,45,50,62,64,94,101,134,153,154,163,167,241,283,312,353,361,456,462,481,487,508,524,538,550,556,558,599,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,850,864,945,948,968,994 77293_00366 15,18,26,32,40,74,89,103,134,141,144,153,173,197,203,209,216,219,232,233,243,245,253,257,260,350,375,382,410,461,471,508,534,584,605,609,611,624,625,626,629,634,648,652,664,681,682,699,768,780,812,819,829,832,855,881,892,906,936,948,961,964,968,977,978 77293_00367 9,15,18,20,22,26,27,32,40,74,75,89,91,134,144,147,153,173,186,197,203,216,232,239,243,245,257,260,338,375,407,455,461,471,508,509,512,534,584,608,624,625,626,648,650,680,747,761,768,772,793,829,841,848,855,883,892,906,934,936,948,961,964,968,977,1002,1012 77293_00368 18,20,22,26,27,32,33,40,55,67,74,75,89,91,96,134,144,147,173,178,182,203,204,216,232,245,257,260,269,274,461,471,508,509,511,512,526,534,584,613,624,626,648,650,719,756,761,765,768,772,829,848,855,883,887,888,892,896,906,934,936,948,961,968,977,989 @@ -429,7 +410,6 @@ id bits.on 77293_00428 20,94,107,207,297,508,607,626,727,802,948 77293_00429 20,138,153,171,187,207,272,273,297,347,387,423,434,497,508,511,526,564,575,579,627,700,727,802,827,833,863,888,916,919,923,948,975 77293_00430 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 -77293_00431 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 77293_00432 20,29,37,53,68,72,77,93,134,141,163,261,298,304,330,353,354,361,508,515,550,551,578,620,626,637,640,676,712,713,727,733,741,763,825,850,947,952,955,968 77293_00433 18,22,36,73,89,153,170,311,326,327,330,336,346,347,366,369,392,399,435,461,486,495,505,547,555,562,579,613,626,647,660,719,734,777,785,786,787,791,936,959,974,994 77293_00434 20,94,134,169,239,245,385,405,456,508,550,585,626,727,739,798,897,914,931,947,968 @@ -527,7 +507,6 @@ id bits.on 77293_00526 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 77293_00527 15,16,17,21,35,89,134,170,195,210,215,220,245,260,263,311,320,328,330,335,347,350,353,419,435,438,461,464,473,481,500,508,515,529,538,562,592,619,626,640,648,661,676,683,719,724,727,748,750,752,753,759,794,798,807,827,863,872,918,935,936,947,948,968,970,974,996,1006 77293_00528 19,20,138,141,153,207,225,231,269,381,387,438,441,481,508,606,635,700,718,727,778,782,833,912,919,932,937,948,971 -77293_00529 52,117,134,144,201,481,550,617,670,700,716,737,765,773,778,862,887,905,948,968 77293_00530 20,55,94,107,141,207,270,508,626,727,802,948 77293_00531 20,21,22,77,118,153,169,172,250,270,272,346,360,361,371,424,436,480,481,508,516,632,633,643,727,762,778,869,880,913,948,960 77293_00532 20,21,22,77,153,169,172,250,270,272,346,360,361,371,436,477,480,481,508,516,527,632,633,643,700,727,762,778,800,869,913,948,960 @@ -572,7 +551,6 @@ id bits.on 77293_00571 20,44,54,57,67,71,77,89,123,125,132,134,137,139,153,163,165,168,235,244,245,256,269,300,302,317,319,341,347,357,361,364,369,374,392,396,405,412,422,432,436,461,475,479,480,481,486,487,492,508,524,543,544,550,555,582,599,600,603,612,614,626,627,631,638,662,680,689,692,699,704,719,720,725,727,763,783,785,787,791,797,810,831,836,843,866,871,881,897,898,899,900,918,919,936,948,954,963,968,974 77293_00572 20,44,54,57,71,89,123,125,134,138,153,235,341,347,357,361,369,392,396,432,461,480,481,487,508,543,550,555,581,599,612,626,627,689,692,699,719,725,727,763,769,785,791,810,812,843,850,854,871,877,881,897,898,899,918,936,948,954,963,968,974 77293_00573 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 -77293_00574 15,73,81,89,116,128,134,149,175,237,272,371,380,385,393,405,419,453,487,524,550,585,633,666,679,683,686,725,743,772,929,948,958,968 77293_00575 20,94,107,113,131,134,153,207,426,480,508,511,516,602,626,673,727,948,994,998 77293_00576 20,94,107,131,153,207,220,231,261,349,357,383,480,508,516,530,602,626,673,727,752,855,948,994,998 77293_00577 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 @@ -584,7 +562,6 @@ id bits.on 77293_00583 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 77293_00584 20,62,94,107,118,141,153,207,231,250,335,441,481,494,508,626,635,679,727,778,826,948,994,1017 77293_00585 21,22,77,153,346,360,436,481,516,527,700,778,800,869,913 -77293_00586 20,62,94,107,118,141,153,207,231,250,476,481,483,498,508,626,635,727,948,994 77293_00587 15,20,26,60,89,94,124,134,153,182,207,222,231,244,245,261,285,288,302,330,338,343,401,453,458,470,480,492,494,499,508,530,533,536,540,586,605,609,618,626,644,655,670,677,678,688,690,726,727,752,762,772,795,802,806,814,818,894,907,921,936,944,948,961,964,983 77293_00588 20,64,94,101,134,153,171,207,262,272,280,347,423,480,497,508,511,526,560,626,627,700,727,762,833,886,888,919,948,1019 77293_00589 14,15,20,26,27,35,60,80,89,94,134,161,169,174,179,193,214,215,222,238,250,252,253,268,274,282,285,289,333,365,377,384,385,401,443,473,482,483,495,499,508,540,570,572,595,604,626,636,654,656,674,678,695,727,746,747,755,769,772,786,791,819,852,916,920,936,948,964,968,1009,1014 @@ -600,7 +577,6 @@ id bits.on 77293_00599 20,21,94,107,118,120,141,153,207,231,250,291,313,347,402,430,475,480,481,485,508,530,544,545,626,635,640,727,752,797,850,950,1019,1022 77293_00600 20,94,153,348,353,392,480,508,513,530,551,591,626,719,727,752,778,863,895,976,1005 77293_00601 20,21,94,153,163,353,476,480,508,530,591,626,719,727,745,752,864,1005 -77293_00602 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 77293_00603 20,50,62,64,94,153,154,163,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,803,826,850,864,918,948,976,994 77293_00604 20,62,80,137,153,159,270,283,326,360,366,392,442,480,497,508,516,530,556,626,662,666,727,734,755,778,781,826,845,918,932,948,994,1007 77293_00605 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 @@ -610,7 +586,6 @@ id bits.on 77293_00609 59,65,86,96,109,134,145,146,236,260,347,421,447,487,508,550,575,609,626,644,787,892,968,972 77293_00610 20,62,89,94,96,107,113,134,145,153,207,231,244,270,285,341,349,366,380,421,425,440,449,481,487,508,512,516,520,522,530,550,588,602,626,656,673,702,727,739,807,887,901,940,968 77293_00611 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 -77293_00612 20,62,76,94,96,107,115,134,141,145,153,182,207,230,270,281,283,369,421,481,487,508,516,550,558,588,626,635,727,739,790,802,864,901,917,926,948,952,968,970,982,989 77293_00613 20,94,96,134,145,292,298,421,487,499,508,550,626,707,719,727,783,897,898,911,968 77293_00614 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 77293_00615 20,25,62,94,96,113,134,145,153,270,353,421,481,487,492,508,522,549,550,588,591,626,702,719,727,901,968 @@ -621,7 +596,6 @@ id bits.on 77293_00620 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 77293_00621 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 77293_00622 15,20,21,26,58,60,89,94,95,128,153,159,207,216,222,231,237,244,270,278,285,288,332,343,366,371,382,388,401,439,453,470,480,492,494,497,499,501,508,516,530,584,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,818,836,871,927,933,936,948,961,964,983 -77293_00623 15,20,89,134,153,182,214,234,244,245,247,318,319,387,395,401,405,457,461,508,522,524,529,576,621,686,701,711,724,741,765,865,893,906,925,931,947,948,954,968,986,994,1012 77293_00624 15,20,32,89,94,123,139,233,237,276,404,427,451,473,474,508,590,614,626,662,677,727,770,772 77293_00625 3,15,20,22,38,101,111,129,134,139,148,167,175,185,217,237,251,261,278,290,304,337,422,445,461,508,514,515,522,524,534,550,551,642,675,712,727,788,811,824,825,850,873,910,936,954,968,973,975,982,992,1012 77293_00626 20,45,77,94,134,153,171,334,372,457,479,480,481,485,508,520,522,530,587,607,622,626,662,676,689,727,735,748,752,768,777,786,812,855,881,896,917,959,968,1000 @@ -639,7 +613,6 @@ id bits.on 77293_00638 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 77293_00639 77,153,424,436,481,646,778,913 77293_00640 32,102,134,153,220,221,234,264,278,326,328,349,357,387,393,405,420,499,503,508,580,605,614,626,640,708,719,734,850,906,918,948,968 -77293_00641 32,57,96,102,134,153,199,220,221,234,264,266,278,328,347,349,387,393,405,469,499,508,537,580,588,614,626,640,659,692,708,719,725,734,763,793,824,850,948,954,968,1000 77293_00642 6,29,77,102,134,146,152,153,171,182,195,220,234,264,326,328,330,387,393,405,420,481,580,596,605,626,640,708,719,746,948,968 77293_00643 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 77293_00644 96,134,283,353,381,487,550,591,626,640,675,968 @@ -691,7 +664,6 @@ id bits.on 77293_00690 4,15,17,30,31,57,73,80,89,94,107,129,134,153,162,192,201,226,245,256,283,311,321,326,328,330,334,347,353,394,422,461,482,486,493,508,511,515,522,529,531,534,549,550,573,596,601,604,626,640,661,666,670,676,683,694,705,735,750,759,778,783,791,831,837,849,858,913,936,947,948,950,968,982,994,998,999,1007,1013 77293_00691 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 77293_00692 20,55,58,73,74,86,89,130,146,153,186,236,248,259,274,288,296,311,326,327,330,347,362,369,374,395,443,457,461,490,508,514,558,562,573,609,617,626,719,732,738,773,791,850,867,894,915,924,936,946,962,974,1017 -77293_00693 11,13,15,25,26,32,44,53,60,89,99,115,128,134,144,151,184,214,216,219,222,232,259,260,269,274,280,285,288,319,320,351,379,382,400,426,437,458,461,471,473,483,492,499,517,540,547,566,591,605,626,662,685,690,696,709,730,746,757,772,776,782,793,797,816,818,822,829,832,873,874,936,948,962,964,968,983,989 77293_00694 20,84,94,95,177,261,315,469,508,514,516,551,575,626,727,817,850,913,948,992 77293_00695 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 77293_00696 21,22,77,118,153,346,360,361,424,436,480,481,516,527,700,778,800,869,880,913 @@ -725,7 +697,6 @@ id bits.on 77293_00724 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 77293_00725 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981 77293_00726 30,78,134,153,207,220,326,353,376,385,406,515,527,542,550,626,640,671,686,779,802,811,928,948,968 -77293_00727 15,20,26,88,89,117,134,147,153,163,175,190,195,201,207,237,245,253,264,340,341,347,369,371,376,387,389,395,397,405,415,456,479,481,488,508,515,516,518,524,554,584,590,647,662,672,673,715,727,739,749,772,777,787,864,866,884,934,938,942,968,981,989,1022 77293_00728 20,24,36,38,52,64,68,72,87,94,107,118,134,141,153,158,182,190,207,215,256,260,270,286,307,319,328,347,389,404,481,508,515,533,578,579,626,635,640,680,685,727,744,820,968,989,1003 77293_00729 15,63,109,134,157,201,245,439,506,508,524,526,662,675,686,727,741,849,940,948 77293_00730 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 @@ -754,4 +725,3 @@ id bits.on 77293_00753 89,96,103,132,134,135,139,153,163,164,184,199,207,223,245,307,311,319,326,327,330,337,368,369,374,405,422,461,506,508,524,582,585,592,626,631,638,662,680,696,698,719,727,783,791,867,919,936,943,968,974,981,990,1007 77293_00754 54,57,89,96,103,132,134,135,139,153,163,164,184,223,245,256,266,302,307,319,337,347,368,369,374,405,412,422,461,506,508,524,555,582,585,588,592,626,631,638,662,680,692,693,696,698,719,727,743,763,783,785,791,796,867,919,936,943,954,968,974,981,990,1007 77293_00755 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 -77293_00756 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 diff --git a/processed_data/77293/77293_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/77293/77293_fingerprints_ecfp6_isomeric_success.tsv index 1bdcbd7ac..3c02648a3 100644 --- a/processed_data/77293/77293_fingerprints_ecfp6_isomeric_success.tsv +++ b/processed_data/77293/77293_fingerprints_ecfp6_isomeric_success.tsv @@ -10,7 +10,6 @@ id bits.on 77293_00011 20,94,107,125,141,153,186,207,343,387,481,508,626,702,727,843,1006 77293_00013 13,20,62,94,134,153,159,207,225,231,254,282,283,390,399,465,480,505,508,511,556,626,727,755,778,779,781,826,847,948,994 77293_00016 15,20,89,90,94,117,153,158,229,252,480,497,508,530,547,626,706,724,727,737,752,772,773,778,803,870,951,972,976,1008,1010 -77293_00024 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 77293_00025 20,31,50,62,64,94,101,146,153,154,159,207,225,231,256,283,298,312,361,390,391,392,420,473,480,481,497,508,530,556,557,599,626,635,656,662,727,752,775,778,803,826,850,864,913,918,948,976,994,996 77293_00031 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 77293_00033 19,20,77,83,94,107,110,134,141,153,207,275,319,340,347,384,405,422,430,472,481,508,524,626,686,727,776,789,823,824,948,965,968,989 @@ -20,7 +19,6 @@ id bits.on 77293_00053 20,94,107,153,207,254,321,339,390,398,508,626,694,727,948,994 77293_00056 20,80,94,107,207,390,495,508,620,626,727,810 77293_00057 11,20,65,80,83,94,107,187,207,390,508,538,620,626,628,646,727,917,978,988,1015 -77293_00059 20,62,94,107,110,153,207,225,231,283,390,398,399,428,508,556,626,662,694,727,740,755,778,781,805,826,948,963,994 77293_00060 11,20,65,80,94,107,207,390,412,489,508,538,620,626,646,727,978,988,992,1015 77293_00061 11,20,65,80,94,107,207,390,412,489,508,538,620,626,646,727,978,988,992,1015 77293_00064 1,4,15,26,34,85,89,94,109,134,149,159,201,222,245,254,257,297,303,315,325,347,348,353,398,400,415,420,455,465,472,477,496,499,508,515,549,566,567,586,601,626,634,640,642,695,703,705,733,772,778,810,811,830,841,860,870,908,948,968,1022 @@ -38,7 +36,6 @@ id bits.on 77293_00097 20,94,134,153,207,390,480,508,511,626,721,727,802,807,948,984 77293_00098 13,20,62,67,94,134,153,207,214,225,231,254,282,283,312,390,399,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 77293_00099 13,20,62,67,94,134,153,207,214,225,231,254,282,283,312,390,399,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 -77293_00101 20,59,94,107,153,207,256,326,508,576,616,626,727,802,865,948 77293_00102 15,153,207,323,326,390,533,538,562,576,626,701,702 77293_00104 13,20,62,67,94,134,153,207,214,225,231,254,282,283,312,390,399,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 77293_00113 19,20,94,107,134,141,153,207,213,247,319,326,387,395,405,481,486,508,524,576,626,686,705,727,741,776,789,925,947,948,968,986,989 @@ -77,20 +74,15 @@ id bits.on 77293_00205 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 77293_00207 4,15,73,89,96,112,117,134,151,153,175,184,195,201,214,226,228,245,248,255,264,270,281,292,312,319,347,353,363,408,448,461,495,508,515,522,549,550,626,632,640,656,666,705,706,709,711,732,738,778,814,858,906,938,948,968,1012 77293_00209 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 -77293_00210 89,134,153,207,210,245,252,326,388,390,426,461,464,475,508,534,551,576,626,640,656,676,789,803,873,948,981,1008 77293_00211 15,20,26,27,30,32,39,55,56,80,89,94,103,116,118,123,134,139,153,155,184,193,222,224,230,245,250,260,272,274,285,297,326,379,401,430,432,458,463,473,480,481,499,505,508,524,535,557,567,570,585,586,626,656,682,699,700,712,727,747,772,780,791,802,812,819,831,855,856,916,918,928,936,942,948,964,968,980 77293_00212 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 77293_00213 4,20,94,107,116,134,141,153,207,480,481,508,511,626,727,743,776,789 -77293_00214 15,20,26,62,89,92,94,129,134,136,141,163,220,245,304,323,329,332,338,353,451,476,484,499,508,514,515,539,551,554,573,599,617,626,645,665,724,762,770,772,801,803,819,822,829,844,847,850,912,916,936,948,987 77293_00215 22,57,76,89,109,153,173,177,187,235,266,279,347,351,442,461,508,555,562,588,626,647,658,692,719,743,763,864,936,954,974,982,986 -77293_00216 15,20,89,96,118,128,132,134,145,146,153,167,207,221,228,266,286,326,347,359,419,421,445,487,508,512,524,536,550,572,576,601,626,647,686,727,762,772,824,860,863,866,904,919,942,948,964,968,1000 77293_00218 9,15,20,34,37,60,87,89,94,96,134,145,158,167,193,200,204,220,223,245,249,252,299,328,335,347,400,411,421,425,438,446,461,487,496,507,508,510,513,515,536,550,554,562,570,573,577,619,626,640,661,677,683,705,711,719,727,748,779,792,795,799,812,865,899,936,968,970,974,975,978,987,1014 77293_00222 57,70,76,89,109,153,173,177,202,205,249,266,279,297,347,351,442,461,508,555,562,579,588,626,692,707,719,723,743,763,894,936,954,974 77293_00223 15,24,57,60,67,85,87,89,153,206,229,282,300,311,326,347,410,442,461,508,527,562,588,599,626,692,719,743,894,936,954,974 77293_00225 19,20,44,56,57,65,71,72,75,89,123,134,139,153,155,159,172,173,177,197,212,235,257,269,276,297,300,319,341,347,351,359,364,387,401,405,406,422,432,436,442,443,461,475,481,486,487,492,508,524,525,528,550,555,558,566,580,603,612,625,626,627,629,653,669,678,690,692,719,721,727,728,745,755,763,783,795,810,843,860,871,874,881,887,897,898,899,900,918,935,936,954,960,968,974,975,980,990,997,1005 77293_00226 15,20,49,66,89,138,158,178,185,284,387,428,437,508,626,704,721,727,818,885,892,912,936,948,964,983 -77293_00227 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 -77293_00228 20,28,39,58,65,66,73,77,82,94,126,129,134,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,391,405,418,457,468,480,490,494,495,506,508,525,530,541,567,571,579,582,592,614,615,620,626,627,662,687,689,727,752,756,772,783,786,802,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 77293_00231 15,18,20,79,89,94,134,153,190,245,264,356,381,429,480,497,508,510,530,547,553,562,605,623,626,651,662,671,683,719,726,727,752,773,778,789,795,803,827,835,946,972,976,981,1008 77293_00235 20,62,124,128,138,153,171,182,207,224,225,272,306,319,347,387,434,437,497,508,511,526,530,575,627,640,700,727,733,747,827,833,915,919,948,994 77293_00237 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 @@ -151,7 +143,6 @@ id bits.on 77293_00309 89,130,134,174,202,245,247,297,314,332,461,508,531,534,612,626,690,716,719,819,899,906,915,936,958,974,1009,1012 77293_00310 20,94,107,141,153,165,207,217,231,481,508,515,545,626,727,771,776,778,789,982 77293_00311 20,48,57,62,84,124,138,140,153,167,171,207,267,283,292,306,308,320,347,358,370,429,430,497,508,530,540,542,544,556,565,600,625,640,648,662,685,698,700,718,727,734,746,747,748,755,763,778,781,826,833,857,877,911,918,919,921,932,948,954,994,1019 -77293_00321 15,25,26,44,58,60,63,71,77,85,89,134,144,151,154,204,212,214,222,260,274,285,295,311,318,351,357,377,402,460,461,472,473,482,496,499,517,519,539,540,566,583,602,616,622,626,654,656,660,685,690,692,700,711,714,748,755,772,774,801,816,818,829,832,840,841,849,853,894,911,936,948,964,968,1012 77293_00326 20,77,94,107,141,153,207,217,225,231,374,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 77293_00327 34,37,57,153,170,207,266,274,278,292,347,390,476,508,532,538,588,623,626,684,692,701,757,758,763,820,850,954 77293_00329 34,134,153,207,227,270,278,279,350,390,516,550,620,626,640,647,659,676,733,802,810,859,904,940,947,948,968,998 @@ -177,7 +168,6 @@ id bits.on 77293_00358 20,56,62,94,96,105,107,134,141,145,153,190,207,217,230,231,270,365,366,421,468,481,487,508,516,530,550,558,583,588,626,655,674,727,731,739,757,776,789,812,820,829,950,968,989,992 77293_00362 15,23,33,83,85,89,93,114,128,134,153,200,216,220,241,245,256,260,290,300,311,316,320,326,335,347,351,353,364,394,435,442,461,486,493,499,508,515,533,550,557,560,562,602,620,626,640,661,663,676,683,686,689,717,719,733,743,793,801,826,827,864,893,918,925,936,947,950,968,974 77293_00363 5,15,20,26,29,51,58,69,89,94,102,128,134,139,193,217,222,240,245,248,261,290,296,318,330,341,359,375,380,399,400,440,461,495,499,508,511,545,574,584,593,626,628,656,667,677,727,772,776,793,816,855,880,907,909,936,948,963,965,968,973,978,979,988,994,998,1000,1006 -77293_00365 6,20,26,45,50,62,64,94,101,134,153,154,163,167,241,283,312,353,361,456,462,481,487,508,524,538,550,556,558,599,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,850,864,945,948,968,994 77293_00369 85,89,134,153,245,311,326,332,351,406,432,442,461,508,528,534,600,626,672,690,704,707,719,795,805,837,906,936 77293_00370 15,20,94,107,141,153,176,207,302,323,326,346,390,481,508,533,538,562,576,616,626,701,727,734,815,926 77293_00371 57,72,76,89,109,123,147,153,166,173,177,266,284,347,351,442,461,481,491,508,555,588,626,687,692,700,719,743,763,817,818,936,945,954,963,974,1008 @@ -209,7 +199,6 @@ id bits.on 77293_00426 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 77293_00427 57,67,76,77,89,109,132,134,137,139,145,153,159,168,173,177,197,209,212,245,266,304,315,317,319,347,351,387,401,405,422,436,442,461,479,486,508,524,544,555,582,588,614,626,631,662,692,699,704,719,743,763,783,787,804,836,866,874,936,954,968,974,980,997 77293_00429 20,128,138,153,171,187,207,224,271,272,297,347,387,434,497,508,511,526,564,570,575,627,700,727,733,802,827,833,863,919,923,948,975 -77293_00431 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 77293_00432 20,29,37,53,68,72,77,93,134,141,163,261,298,304,330,353,354,361,508,515,550,551,578,620,626,637,640,676,712,713,727,733,741,763,825,850,947,952,955,968 77293_00433 27,46,54,60,70,85,87,89,153,177,202,205,209,279,297,311,326,347,351,402,410,423,434,442,450,461,471,474,523,555,562,626,689,719,729,732,743,868,889,936,974,994 77293_00436 4,15,20,22,26,29,33,72,77,89,93,101,134,138,141,146,177,193,261,264,267,304,319,328,347,353,356,377,398,461,499,508,513,515,527,549,550,551,608,620,626,637,640,676,702,705,712,727,733,741,742,763,778,819,824,825,826,846,850,884,936,937,941,947,948,963,968,983 @@ -307,13 +296,11 @@ id bits.on 77293_00570 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 77293_00571 20,44,54,57,67,71,77,89,123,125,132,134,137,139,153,163,165,168,235,244,245,256,269,300,302,317,319,341,347,357,361,364,369,374,392,396,405,412,422,432,436,461,475,479,480,481,486,487,492,508,524,543,544,550,555,582,599,600,603,612,614,626,627,631,638,662,680,689,692,699,704,719,720,725,727,763,783,785,787,791,797,810,831,836,843,866,871,881,897,898,899,900,918,919,936,948,954,963,968,974 77293_00572 20,44,57,71,72,75,89,123,134,138,153,173,177,235,276,297,341,347,351,359,406,432,442,443,461,481,487,508,528,550,555,612,626,627,669,692,719,721,727,745,763,769,795,810,841,842,843,850,854,871,877,881,897,898,899,918,936,954,968,974,1005 -77293_00574 15,73,81,89,116,134,175,183,237,272,298,371,380,385,393,405,419,487,524,543,550,585,620,651,666,683,686,725,752,772,928,929,937,948,968 77293_00575 20,67,94,107,134,153,207,331,364,398,480,508,511,516,626,727,927,948,994,998,1021 77293_00576 20,56,94,107,153,207,231,261,367,480,508,516,530,604,626,655,727,752,812,869,893,948,961,994,998 77293_00579 20,94,107,207,370,508,516,571,626,686,727,802,948,994,998,1004 77293_00582 77,134,153,154,207,224,226,279,326,350,353,369,381,390,412,476,481,515,539,550,626,640,647,813,836,849,867,906,968 77293_00584 20,62,94,107,141,153,206,207,217,231,481,508,529,545,626,727,771,776,778,789,826,948,994,1017 -77293_00586 20,62,94,107,141,153,207,231,343,476,481,508,626,702,727,836,921,948,986,994 77293_00587 3,6,15,20,26,60,85,87,89,94,134,146,153,156,170,207,222,231,243,245,252,261,285,290,302,316,343,371,401,424,437,479,480,499,508,530,535,540,573,602,609,613,623,626,628,644,690,727,729,735,752,762,772,801,802,806,814,818,845,887,894,936,944,946,948,964,973,982,998,1003 77293_00588 20,94,101,128,134,153,171,207,266,272,280,347,480,497,508,511,526,626,627,700,727,733,762,791,833,886,919,948,993,1019 77293_00589 5,15,20,21,26,27,35,60,80,83,89,94,134,161,193,213,222,224,242,246,250,268,274,279,285,297,311,351,384,385,401,419,430,432,473,480,482,499,502,508,550,552,556,570,597,626,641,651,656,682,689,696,699,700,727,743,747,752,755,772,783,792,812,819,878,906,916,936,942,948,964,968 @@ -326,11 +313,9 @@ id bits.on 77293_00605 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 77293_00608 20,50,62,64,94,153,154,254,283,312,361,480,481,497,508,530,553,556,558,599,626,662,727,752,755,778,781,803,826,850,864,948,976,994 77293_00610 20,56,62,94,96,107,113,134,145,153,207,231,244,270,341,348,366,421,425,440,465,481,487,508,516,522,530,550,588,626,655,702,727,739,807,829,833,887,893,896,901,930,940,968 -77293_00612 20,62,94,96,107,133,134,141,145,153,207,230,270,314,370,421,436,449,481,487,508,516,528,550,558,588,626,657,686,705,722,727,739,776,798,802,917,948,968,989,1002 77293_00617 12,17,18,20,49,73,85,89,93,101,121,134,141,153,178,197,200,216,220,270,281,282,300,302,311,326,339,347,351,353,387,442,461,493,508,515,530,533,550,557,562,563,580,602,614,620,626,640,676,689,705,719,727,728,733,743,765,786,805,850,936,947,951,954,968,970,974,1020 77293_00619 4,15,20,26,39,60,71,76,85,87,89,94,120,128,153,159,163,170,207,215,222,223,231,252,270,278,285,290,316,366,370,391,398,401,424,437,439,480,491,499,501,503,508,516,524,530,580,584,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,818,860,871,909,915,927,936,948,964,967,972,976 77293_00622 4,15,20,26,39,60,71,76,85,87,89,94,120,128,153,159,163,170,207,215,222,223,231,252,270,278,285,290,316,366,370,391,398,401,424,437,439,480,491,499,501,503,508,516,524,530,580,584,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,818,860,871,909,915,927,936,948,964,967,972,976 -77293_00623 15,19,20,89,97,134,153,184,214,244,245,247,319,354,387,395,405,461,508,522,524,532,548,576,636,686,701,711,763,780,896,906,908,925,947,948,955,959,968,986,994,1012 77293_00624 15,20,32,89,94,199,233,237,262,276,404,411,427,438,473,508,626,662,677,727,772,876,889,924 77293_00625 3,15,20,22,38,101,111,129,134,139,148,167,175,185,217,237,251,261,278,290,304,337,422,445,461,508,514,515,522,524,534,550,551,642,675,712,727,788,811,824,825,850,873,910,936,954,968,973,975,982,992,1012 77293_00627 1,15,20,25,26,44,49,60,85,86,87,89,134,144,146,197,214,222,236,274,280,285,297,311,318,347,357,377,381,393,456,467,471,473,499,508,516,530,540,542,560,566,597,609,614,626,654,692,700,702,711,727,738,755,762,772,801,816,820,840,843,849,902,923,948,968,984 @@ -375,7 +360,6 @@ id bits.on 77293_00720 20,253,341,481,530,820 77293_00723 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980 77293_00724 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 -77293_00727 13,15,20,22,38,56,88,89,100,117,134,150,153,170,175,190,195,201,207,211,213,237,245,264,307,331,341,347,371,384,387,391,395,397,405,411,415,429,479,481,508,516,524,554,611,615,645,646,662,727,739,749,772,787,814,835,842,866,914,942,968,984,989,1009,1022 77293_00728 19,20,24,36,38,64,87,94,107,134,141,153,158,190,207,215,256,260,270,286,307,319,328,347,389,404,481,482,508,515,528,533,578,579,626,640,685,727,733,744,776,789,820,904,968,989,1003 77293_00729 15,63,109,134,157,201,245,439,506,508,524,526,662,675,686,727,741,849,940,948 77293_00730 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 @@ -389,4 +373,3 @@ id bits.on 77293_00750 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 77293_00753 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 77293_00754 57,76,89,96,103,109,125,132,134,139,153,159,164,173,177,197,212,223,245,266,307,319,337,347,351,368,387,388,401,405,422,442,461,506,508,524,555,582,585,588,626,631,645,662,692,696,719,727,731,743,763,783,848,867,874,936,954,968,974,980,981,990,997,1007 -77293_00756 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 diff --git a/processed_data/77293/77293_fingerprints_maccs_canonical_success.tsv b/processed_data/77293/77293_fingerprints_maccs_canonical_success.tsv index 021acbc45..fcc9bcdfd 100644 --- a/processed_data/77293/77293_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/77293/77293_fingerprints_maccs_canonical_success.tsv @@ -15,14 +15,12 @@ id bits.on 77293_00014 34,51,54,60,61,67,73,84,86,88,90,91,95,97,99,102,104,111,123,124,131,132,136,138,139,146,148,151,153,154,155,156,157,158,159,161,164 77293_00015 53,57,62,66,74,89,91,98,99,105,109,112,113,120,125,127,131,137,139,140,143,144,145,146,149,150,152,153,157,159,160,162,163,164,165 77293_00016 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 -77293_00017 74,90,91,104,108,115,116,118,123,128,129,132,139,147,149,154,155,157,159,160,164 77293_00018 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 77293_00019 90,91,104,123,131,132,136,139,140,146,154,155,157,159,164 77293_00020 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 77293_00021 83,90,92,96,104,105,110,111,117,121,127,132,135,137,143,144,151,154,156,158,161,162,163,164,165 77293_00022 37,38,43,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 77293_00023 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 -77293_00024 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00025 54,72,90,91,99,104,108,114,115,116,118,123,128,129,131,132,139,140,146,147,152,154,155,157,159,160,164 77293_00026 90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00027 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 @@ -56,8 +54,6 @@ id bits.on 77293_00055 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00056 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 77293_00057 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 -77293_00058 65,92,98,110,113,117,121,127,137,143,151,154,156,161,162,163,164,165 -77293_00059 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00060 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 77293_00061 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 77293_00062 53,54,72,82,89,90,91,104,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 @@ -72,7 +68,6 @@ id bits.on 77293_00071 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 77293_00072 90,91,104,113,123,127,131,132,139,143,144,146,147,150,152,154,155,157,159,162,163,164,165 77293_00073 35,44,49,54,72,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165,166 -77293_00074 65,74,80,83,85,86,90,91,93,96,100,105,115,121,122,137,142,148,149,151,153,155,156,158,160,161,162,163,165 77293_00075 53,54,72,89,99,113,125,127,131,139,140,143,144,145,146,150,152,157,159,162,163,164,165 77293_00076 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 77293_00077 72,89,93,99,113,123,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 @@ -99,7 +94,6 @@ id bits.on 77293_00098 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00099 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00100 54,82,92,95,100,104,110,113,117,123,127,131,132,136,139,140,143,146,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -77293_00101 53,82,89,90,109,115,123,131,139,146,153,154,155,157,159,160,164 77293_00102 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 77293_00103 91,104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 77293_00104 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 @@ -172,7 +166,6 @@ id bits.on 77293_00171 37,38,43,53,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,148,151,154,156,158,159,160,161,162,163,164,165 77293_00172 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 77293_00173 72,139,149,152,154,157,159,160,164 -77293_00174 152,154,160,162,163,164,165 77293_00175 30,49,74,85,86,93,95,100,108,109,111,112,115,116,122,123,126,132,138,141,147,148,149,153,154,155,157,158,159,160,161,164 77293_00176 53,54,57,72,82,89,91,98,99,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,147,150,152,153,154,155,157,159,160,162,163,164,165 77293_00177 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 @@ -198,7 +191,6 @@ id bits.on 77293_00197 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 77293_00198 41,53,54,57,72,82,89,90,91,95,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,161,162,163,164,165 77293_00199 57,83,89,96,98,105,113,120,123,125,127,137,143,145,146,152,154,159,162,163,164,165 -77293_00200 84,133,135,151,156,158,161,162,163,165 77293_00201 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,84,88,97,102,106,112,124,130,131,133,135,136,139,144,146,148,150,151,156,158,159,161,162,163,164,165 77293_00202 53,54,65,75,77,79,80,82,83,84,85,90,92,93,95,96,97,100,104,110,111,116,117,120,121,122,123,128,131,132,136,137,139,142,144,146,147,148,150,151,153,154,155,156,157,158,159,160,161,162,164,165 77293_00203 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 @@ -208,13 +200,10 @@ id bits.on 77293_00207 57,72,83,93,96,109,113,123,125,126,127,128,129,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 77293_00208 50,75,76,85,86,93,97,98,99,100,108,111,115,116,121,122,123,126,129,137,138,147,148,149,153,154,157,158,159,160,161,163,164,165 77293_00209 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 -77293_00210 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 77293_00211 26,50,53,54,66,72,76,82,89,90,91,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 77293_00212 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 77293_00213 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 -77293_00214 50,66,72,74,76,99,104,108,112,115,127,131,132,136,139,140,141,143,145,146,149,150,152,154,157,159,160,163,164,165 77293_00215 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -77293_00216 19,75,82,83,85,89,93,96,97,98,105,108,109,111,116,121,122,123,126,127,128,129,132,137,139,143,145,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 77293_00217 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 77293_00218 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 77293_00219 123,139,154,157,159,162,163,164,165 @@ -225,13 +214,10 @@ id bits.on 77293_00224 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 77293_00225 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00226 30,49,74,75,83,85,86,93,95,96,97,100,104,108,111,112,115,116,121,122,123,127,132,137,139,143,146,148,149,150,152,153,154,156,157,158,159,160,161,164,165 -77293_00227 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 -77293_00228 34,45,50,53,65,76,78,80,83,90,91,92,96,99,104,108,110,116,117,118,119,120,121,123,127,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 77293_00229 53,57,66,72,74,83,89,91,96,101,104,105,112,116,120,123,127,128,129,131,132,136,137,139,140,141,143,146,149,150,152,154,157,159,160,164,165 77293_00230 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 77293_00231 36,37,43,54,77,79,81,83,88,90,91,96,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 77293_00232 108,109,114,115,116,118,123,126,128,129,136,138,140,141,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 -77293_00233 72,75,85,86,91,93,98,100,105,111,113,115,116,121,122,125,126,127,128,129,131,137,139,140,141,143,144,145,146,147,148,149,150,152,153,156,157,158,159,160,161,162,163,164,165 77293_00234 90,104,114,115,123,132,139,147,154,155,157,159,160,164 77293_00235 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 77293_00236 82,84,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 @@ -255,7 +241,6 @@ id bits.on 77293_00254 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 77293_00255 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 77293_00256 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 -77293_00257 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 77293_00258 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 77293_00259 53,54,57,72,89,90,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165 77293_00260 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 @@ -316,10 +301,8 @@ id bits.on 77293_00315 53,57,62,89,98,105,109,113,125,127,131,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165 77293_00316 37,43,53,77,80,82,89,90,92,97,98,100,106,110,115,117,120,121,127,131,136,137,142,143,150,151,153,154,156,158,159,160,161,163,164,165 77293_00317 37,43,53,77,80,82,89,90,91,92,97,98,100,104,106,110,111,117,120,121,127,131,132,136,137,142,143,147,151,153,154,156,158,159,161,163,164,165 -77293_00318 29,43,48,69,72,82,89,90,102,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 77293_00319 93,108,116,123,126,132,136,140,146,147,149,154,155,157,159,160,164 77293_00320 53,66,74,89,112,123,131,136,139,140,146,149,154,157,159,160,164 -77293_00321 26,50,57,66,76,83,90,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 77293_00322 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 77293_00323 54,84,90,91,95,104,108,111,114,115,116,118,123,128,129,131,139,147,151,154,155,156,157,158,159,160,161,164 77293_00324 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 @@ -340,7 +323,6 @@ id bits.on 77293_00339 54,82,84,90,91,95,100,103,104,111,118,123,129,131,134,139,142,147,151,153,154,155,156,157,158,159,161,164,166 77293_00340 66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 77293_00341 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 -77293_00342 37,43,77,82,84,90,91,97,100,104,106,108,109,110,111,114,117,123,126,128,129,131,132,136,138,142,146,147,151,153,154,155,156,157,158,159,160,161,164 77293_00343 53,89,90,114,123,131,136,139,140,146,154,155,157,159,160,164 77293_00344 29,37,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,112,113,117,120,121,122,124,125,126,127,128,130,131,132,133,135,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 77293_00345 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 @@ -363,7 +345,6 @@ id bits.on 77293_00362 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 77293_00363 19,34,50,57,66,76,83,89,90,91,96,99,101,104,105,112,123,127,128,129,131,132,136,137,139,140,143,145,146,147,150,152,154,157,159,160,163,164,165 77293_00364 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 -77293_00365 53,89,91,99,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 77293_00366 57,66,72,74,83,89,90,91,96,101,105,108,112,116,120,123,127,128,129,131,132,136,137,139,140,141,143,146,149,150,152,154,157,159,160,164,165 77293_00367 53,57,66,72,74,83,89,91,96,101,105,112,116,120,123,127,131,132,136,137,139,140,141,143,146,149,150,152,154,157,159,160,164,165 77293_00368 53,57,66,72,74,83,89,96,101,105,112,120,123,127,131,136,137,139,140,141,143,146,149,150,152,154,157,159,160,164,165 @@ -429,7 +410,6 @@ id bits.on 77293_00428 74,123,139,149,154,157,159,160,164 77293_00429 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 77293_00430 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 -77293_00431 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 77293_00432 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 77293_00433 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 77293_00434 65,98,121,123,137,139,154,157,159,161,162,163,164,165 @@ -527,7 +507,6 @@ id bits.on 77293_00526 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 77293_00527 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 77293_00528 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 -77293_00529 74,84,85,86,93,122,133,135,142,148,149,151,156,158,160,161,162,163,165 77293_00530 53,89,123,131,136,139,140,146,154,157,159,160,164 77293_00531 53,80,82,84,86,90,91,92,100,104,108,110,111,116,117,118,128,129,131,138,142,147,151,153,154,155,156,158,160,161,164 77293_00532 53,80,82,84,86,90,91,92,100,104,108,110,111,116,117,118,128,129,131,138,142,147,151,153,154,155,156,158,160,161,164 @@ -572,7 +551,6 @@ id bits.on 77293_00571 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,125,126,127,130,131,132,133,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00572 29,48,49,54,57,62,65,69,72,75,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00573 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 -77293_00574 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 77293_00575 53,54,90,93,95,97,104,111,116,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 77293_00576 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 77293_00577 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 @@ -584,7 +562,6 @@ id bits.on 77293_00583 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 77293_00584 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 77293_00585 53,80,82,84,86,90,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 -77293_00586 54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 77293_00587 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 77293_00588 30,49,74,85,86,89,91,93,95,100,104,108,112,115,122,123,126,132,136,139,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 77293_00589 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 @@ -600,7 +577,6 @@ id bits.on 77293_00599 54,84,90,91,95,97,104,109,111,118,123,126,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 77293_00600 72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 77293_00601 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 -77293_00602 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00603 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00604 54,82,90,91,92,95,100,104,108,109,110,111,114,115,116,117,118,128,129,131,132,138,139,147,151,153,154,155,156,157,158,159,160,161,164 77293_00605 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 @@ -610,7 +586,6 @@ id bits.on 77293_00609 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,124,126,127,130,136,139,140,143,146,148,152,157,159,162,163,164,165 77293_00610 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 77293_00611 54,82,92,95,100,104,110,111,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 -77293_00612 54,79,84,90,92,95,104,110,111,117,123,131,136,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 77293_00613 72,123,136,139,146,152,154,157,159,162,163,164,165 77293_00614 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 77293_00615 72,90,123,132,136,139,146,152,154,155,157,159,162,163,164,165 @@ -621,7 +596,6 @@ id bits.on 77293_00620 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 77293_00621 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 77293_00622 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -77293_00623 57,65,75,77,79,83,85,93,96,108,109,111,114,116,120,121,122,123,127,128,129,137,142,143,144,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 77293_00624 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 77293_00625 28,57,72,75,83,85,86,92,96,98,99,100,105,109,110,111,113,117,118,120,121,122,123,129,137,138,144,145,146,147,148,152,153,154,156,157,158,159,161,162,163,164,165 77293_00626 54,65,79,82,83,84,90,91,96,100,104,111,121,123,128,129,131,132,136,137,139,140,142,144,146,147,150,151,153,154,155,156,157,158,159,161,162,164,165 @@ -639,7 +613,6 @@ id bits.on 77293_00638 38,65,77,79,80,83,96,98,105,120,121,137,142,151,156,161,162,163,165 77293_00639 82,84,90,91,100,104,111,118,129,131,138,142,147,151,153,155,158,161 77293_00640 65,82,89,91,95,97,98,109,113,121,127,131,137,139,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 -77293_00641 29,43,48,65,69,89,90,91,95,97,98,102,106,109,112,113,121,124,126,127,130,131,136,137,139,140,143,144,146,148,150,152,153,154,155,156,157,159,160,161,162,163,164,165 77293_00642 53,65,82,84,90,91,95,97,98,100,108,109,113,121,127,129,131,137,138,139,142,143,144,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 77293_00643 53,65,82,89,90,91,95,97,98,108,109,113,121,127,129,131,137,138,139,143,144,146,150,152,153,155,156,157,159,160,161,162,163,164,165 77293_00644 54,72,113,127,131,139,143,144,150,152,157,159,162,163,164,165 @@ -691,7 +664,6 @@ id bits.on 77293_00690 53,57,62,72,82,89,93,98,105,109,113,120,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 77293_00691 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 77293_00692 24,34,39,40,47,48,53,54,55,57,58,60,61,64,67,69,71,72,73,78,81,82,88,89,90,91,94,95,97,98,99,102,106,109,111,112,119,124,126,127,130,131,132,136,137,139,140,143,146,148,150,152,153,155,156,157,159,161,163,164,165 -77293_00693 26,50,57,66,76,82,83,90,91,92,96,98,99,100,101,104,105,108,110,111,112,115,116,117,118,120,121,127,128,129,131,132,137,139,141,143,145,147,149,151,152,153,156,157,158,159,160,161,163,164,165 77293_00694 99,123,139,154,157,159,160,164 77293_00695 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00696 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 @@ -725,7 +697,6 @@ id bits.on 77293_00724 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 77293_00725 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,144,150,151,154,156,159,160,161,162,163,164,165 77293_00726 74,113,127,139,141,143,144,149,150,152,157,160,162,163,164,165 -77293_00727 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 77293_00728 27,54,84,87,90,95,104,107,111,113,123,125,126,127,131,134,139,140,143,144,145,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 77293_00729 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 77293_00730 99,123,139,154,157,159,162,163,164,165 @@ -754,4 +725,3 @@ id bits.on 77293_00753 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00754 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00755 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,140,143,145,146,151,152,154,156,157,159,161,162,163,164,165 -77293_00756 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 diff --git a/processed_data/77293/77293_fingerprints_maccs_isomeric_success.tsv b/processed_data/77293/77293_fingerprints_maccs_isomeric_success.tsv index 98ae5adc4..dd8500535 100644 --- a/processed_data/77293/77293_fingerprints_maccs_isomeric_success.tsv +++ b/processed_data/77293/77293_fingerprints_maccs_isomeric_success.tsv @@ -10,7 +10,6 @@ id bits.on 77293_00011 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 77293_00013 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00016 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 -77293_00024 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00025 54,72,90,91,99,104,108,114,115,116,118,123,128,129,131,132,139,140,146,147,152,154,155,157,159,160,164 77293_00031 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 77293_00033 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 @@ -20,7 +19,6 @@ id bits.on 77293_00053 54,72,90,104,114,123,131,132,139,146,152,154,155,157,159,160,164 77293_00056 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 77293_00057 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 -77293_00059 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00060 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 77293_00061 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 77293_00064 66,72,91,93,96,105,108,112,113,115,116,118,126,127,128,129,132,139,143,144,145,146,147,149,150,152,154,157,159,160,162,163,164,165 @@ -38,7 +36,6 @@ id bits.on 77293_00097 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 77293_00098 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00099 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 -77293_00101 53,82,89,90,109,115,123,131,139,146,153,154,155,157,159,160,164 77293_00102 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 77293_00104 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 77293_00113 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 @@ -77,20 +74,15 @@ id bits.on 77293_00205 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00207 57,72,83,93,96,109,113,123,125,126,127,128,129,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 77293_00209 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 -77293_00210 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 77293_00211 26,50,53,54,66,72,76,82,89,90,91,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 77293_00212 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 77293_00213 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 -77293_00214 50,66,72,74,76,99,104,108,112,115,127,131,132,136,139,140,141,143,145,146,149,150,152,154,157,159,160,163,164,165 77293_00215 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -77293_00216 19,75,82,83,85,89,93,96,97,98,105,108,109,111,116,121,122,123,126,127,128,129,132,137,139,143,145,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 77293_00218 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 77293_00222 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 77293_00223 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 77293_00225 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00226 30,49,74,75,83,85,86,93,95,96,97,100,104,108,111,112,115,116,121,122,123,127,132,137,139,143,146,148,149,150,152,153,154,156,157,158,159,160,161,164,165 -77293_00227 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 -77293_00228 34,45,50,53,65,76,78,80,83,90,91,92,96,99,104,108,110,116,117,118,119,120,121,123,127,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 77293_00231 36,37,43,54,77,79,81,83,88,90,91,96,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 77293_00235 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 77293_00237 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 @@ -151,7 +143,6 @@ id bits.on 77293_00309 54,57,72,83,89,96,101,105,120,123,127,131,137,139,140,143,146,150,152,154,157,159,164,165 77293_00310 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 77293_00311 29,30,48,49,72,74,85,86,89,93,95,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 -77293_00321 26,50,57,66,76,83,90,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 77293_00326 1,54,82,84,90,91,95,100,103,104,111,112,118,123,129,131,134,138,139,142,147,151,153,154,155,156,157,158,159,161,164,166 77293_00327 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 77293_00329 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 @@ -177,7 +168,6 @@ id bits.on 77293_00358 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 77293_00362 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 77293_00363 19,34,50,57,66,76,83,89,90,91,96,99,101,104,105,112,123,127,128,129,131,132,136,137,139,140,143,145,146,147,150,152,154,157,159,160,163,164,165 -77293_00365 53,89,91,99,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 77293_00369 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 77293_00370 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 77293_00371 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 @@ -209,7 +199,6 @@ id bits.on 77293_00426 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00427 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00429 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 -77293_00431 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 77293_00432 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 77293_00433 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 77293_00436 53,57,66,74,89,91,93,98,99,104,105,112,113,115,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 @@ -307,13 +296,11 @@ id bits.on 77293_00570 1,54,66,74,84,90,95,104,111,112,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 77293_00571 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,125,126,127,130,131,132,133,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00572 29,48,49,54,57,62,65,69,72,75,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -77293_00574 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 77293_00575 53,54,90,93,95,97,104,111,116,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 77293_00576 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 77293_00579 54,93,95,123,131,139,149,151,154,156,157,158,159,160,161,164 77293_00582 54,72,82,84,95,100,104,113,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,161,162,163,164,165 77293_00584 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 -77293_00586 54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 77293_00587 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 77293_00588 30,49,74,85,86,89,91,93,95,100,104,108,112,115,122,123,126,132,136,139,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 77293_00589 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 @@ -326,11 +313,9 @@ id bits.on 77293_00605 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 77293_00608 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 77293_00610 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 -77293_00612 54,79,84,90,92,95,104,110,111,117,123,131,136,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 77293_00617 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 77293_00619 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 77293_00622 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -77293_00623 57,65,75,77,79,83,85,93,96,108,109,111,114,116,120,121,122,123,127,128,129,137,142,143,144,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 77293_00624 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 77293_00625 28,57,72,75,83,85,86,92,96,98,99,100,105,109,110,111,113,117,118,120,121,122,123,129,137,138,144,145,146,147,148,152,153,154,156,157,158,159,161,162,163,164,165 77293_00627 26,39,40,48,50,55,58,60,61,66,67,69,73,76,88,91,96,99,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,141,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 @@ -375,7 +360,6 @@ id bits.on 77293_00720 43,47,73,77,81,84,88,106,131,142,151,156,158,161 77293_00723 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 77293_00724 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -77293_00727 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 77293_00728 27,54,84,87,90,95,104,107,111,113,123,125,126,127,131,134,139,140,143,144,145,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 77293_00729 1,25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,112,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 77293_00730 99,123,139,154,157,159,162,163,164,165 @@ -389,4 +373,3 @@ id bits.on 77293_00750 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 77293_00753 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 77293_00754 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -77293_00756 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 diff --git a/processed_data/77293/77293_fingerprints_pubchem_canonical_success.tsv b/processed_data/77293/77293_fingerprints_pubchem_canonical_success.tsv index cefe8fba2..88dd1a719 100644 --- a/processed_data/77293/77293_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/77293/77293_fingerprints_pubchem_canonical_success.tsv @@ -15,14 +15,12 @@ id bits.on 77293_00014 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,415,417,421,435,441,442,444,447,453,458,466,508,517,529,536,537,567,587,600,618,644,659 77293_00015 10,11,12,13,19,20,21,179,180,185,186,187,192,193,200,256,258,284,285,287,309,333,334,336,338,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,741,757,778,798,804,820 77293_00016 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -77293_00017 10,11,12,13,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,698,699,705,709,710 77293_00018 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 77293_00019 10,11,19,20,21,284,285,287,309,333,334,336,345,353,381,407,421,441,444,453,536,580,583,618,638,681,682,685,687,688,691,694,695,709,711 77293_00020 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 77293_00021 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,341,345,352,353,356,357,371,372,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711,759,822 77293_00022 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 77293_00023 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 -77293_00024 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 77293_00025 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,568,572,580,583,600,618,638,641,642,661,664,679,680,681,685,689,690,693,697,699,705 77293_00026 10,11,12,13,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 77293_00027 10,11,12,13,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 @@ -56,8 +54,6 @@ id bits.on 77293_00055 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 77293_00056 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 77293_00057 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -77293_00058 10,11,15,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,377,382,385,388,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,624,629,634,635,641,644,646,647,657,658,661,665,666,669,672,673,678,679,684,685,696 -77293_00059 10,11,12,13,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 77293_00060 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 77293_00061 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 77293_00062 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 @@ -72,7 +68,6 @@ id bits.on 77293_00071 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 77293_00072 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,757,820 77293_00073 10,11,12,19,20,21,27,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,700,702,705,709,710,711,715,736,762,778,799,825 -77293_00074 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 77293_00075 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,762,778,799,804,825 77293_00076 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 77293_00077 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,595,596,600,604,605,607,609,619,620,627,631,635,638,640,641,642,652,654,656,661,663,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 @@ -99,7 +94,6 @@ id bits.on 77293_00098 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 77293_00099 10,11,12,13,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 77293_00100 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,629,634,635,638,641,642,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,683,684,685,687,689,690,693,700,705,709,710,711,736,799 -77293_00101 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,582,618,640,643 77293_00102 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 77293_00103 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 77293_00104 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 @@ -172,7 +166,6 @@ id bits.on 77293_00171 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 77293_00172 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 77293_00173 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,407,421,433,444,463,536,538,572,618 -77293_00174 10,11,12,19,179,180,256,284,285,287,333,334,342,345,353,356,357,371,372,375,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,705,709,710,711 77293_00175 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 77293_00176 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,564,565,568,571,572,574,575,579,583,585,591,595,596,600,604,607,609,611,615,618,619,620,632,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,715,736,762,778,799,825 77293_00177 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 @@ -198,7 +191,6 @@ id bits.on 77293_00197 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 77293_00198 10,11,12,13,15,19,20,21,22,179,180,182,186,189,193,256,284,285,286,287,309,333,334,340,342,345,347,348,352,353,356,357,367,368,371,372,381,385,406,407,417,420,430,431,435,442,447,471,491,517,521,525,549,553,557,564,565,568,569,571,572,574,575,579,583,585,595,596,600,604,605,609,611,615,618,619,620,635,638,640,641,642,656,661,662,663,664,665,667,669,677,678,679,680,681,682,689,690,691,697,699,701,702,709,710,711 77293_00199 10,11,12,19,20,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 -77293_00200 10,11,15,179,180,256,284,285,286,300,333,341,345,352,356,371,372,377,378,385,394,417,435,438,442,447,450,465,471,491,503,517,521,525,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684 77293_00201 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 77293_00202 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,393,394,397,398,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 77293_00203 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 @@ -208,13 +200,10 @@ id bits.on 77293_00207 10,11,12,13,19,20,21,144,147,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,713,715,736,762,778,799,825 77293_00208 10,11,12,15,19,20,179,184,185,284,285,286,287,333,334,345,346,352,353,366,367,375,381,391,392,406,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,581,595,600,614,620,639,657,661,667,672,673,679 77293_00209 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 -77293_00210 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 77293_00211 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,580,583,600,618,638,640,641,661,664,679,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,825 77293_00212 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 77293_00213 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 -77293_00214 10,11,12,13,14,19,20,21,179,183,186,190,284,285,287,309,333,334,335,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,565,572,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,693,697,698,709,710,711,712 77293_00215 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -77293_00216 10,11,12,13,15,19,20,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,618,619,635,638,639,640,641,642,643,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 77293_00217 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 77293_00218 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 77293_00219 10,11,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711 @@ -225,13 +214,10 @@ id bits.on 77293_00224 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 77293_00225 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 77293_00226 10,11,15,19,20,144,146,147,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,537,541,567,572,580,583,593,603,614,618,638,639,657,660,681,682,684,685,687,692,696,703 -77293_00227 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 -77293_00228 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,618,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 77293_00229 10,11,12,19,20,21,22,144,145,147,151,154,158,161,165,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,611,615,618,638,640,643,662,663,664,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,840,841,846,861,862 77293_00230 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 77293_00231 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 77293_00232 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,336,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 -77293_00233 10,11,12,13,15,19,20,21,179,180,183,184,185,186,187,193,200,256,258,284,285,286,287,309,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,465,471,477,491,499,521,525,541,542,543,545,549,550,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,618,619,620,627,629,631,632,634,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,713,715,735,736,756,757,762,777,778,780,798,799,801,819,820,822,825 77293_00234 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,618,638 77293_00235 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 77293_00236 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,583,593,644,684 @@ -255,7 +241,6 @@ id bits.on 77293_00254 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 77293_00255 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 77293_00256 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 -77293_00257 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 77293_00258 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 77293_00259 10,11,12,13,19,20,21,22,23,179,180,182,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,564,565,568,571,572,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,611,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 77293_00260 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 @@ -316,10 +301,8 @@ id bits.on 77293_00315 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 77293_00316 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 77293_00317 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,345,346,352,353,366,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 -77293_00318 10,19,20,21,31,284,285,287,309,315,333,342,345,347,353,367,407,408,412,421,426,433,444,457,463,538,572,618,640 77293_00319 10,11,19,20,21,284,285,287,333,345,353,367,375,381,406,421,441,444,453,536,580,638,682,687,688 77293_00320 10,11,19,20,21,284,285,287,309,333,334,335,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 -77293_00321 10,11,12,13,19,20,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 77293_00322 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 77293_00323 10,11,12,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 77293_00324 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 @@ -340,7 +323,6 @@ id bits.on 77293_00339 10,11,15,16,19,20,38,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 77293_00340 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862 77293_00341 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 -77293_00342 10,11,15,16,19,20,284,285,286,287,300,333,345,346,347,352,353,366,367,375,376,381,391,393,394,406,421,441,444,452,453,529,536,541,561,581,614,615,639,644,646,647,655 77293_00343 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,582,589,618,638,640,643,709 77293_00344 10,11,12,13,15,16,17,18,19,20,21,22,31,32,144,146,147,151,154,179,180,181,182,184,185,186,191,192,193,200,256,257,258,259,260,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,689,691,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 77293_00345 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 @@ -363,7 +345,6 @@ id bits.on 77293_00362 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 77293_00363 10,11,12,13,19,20,21,144,145,147,151,152,158,179,180,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,572,574,580,582,583,595,600,615,618,620,638,640,641,643,661,667,668,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,841,861,862 77293_00364 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,643,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,715,736,762,778,799,825 -77293_00365 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 77293_00366 10,11,12,13,19,20,21,22,144,145,147,151,152,154,158,161,165,168,172,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,840,841,846,861,862,867 77293_00367 10,11,12,13,19,20,21,22,144,145,147,151,152,154,158,161,165,168,172,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,840,841,846,861,862,867 77293_00368 10,11,12,13,19,20,21,22,144,145,147,151,152,154,158,161,165,168,172,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,840,841,846,861,862,867 @@ -429,7 +410,6 @@ id bits.on 77293_00428 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,618 77293_00429 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 77293_00430 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 -77293_00431 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 77293_00432 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 77293_00433 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 77293_00434 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 @@ -527,7 +507,6 @@ id bits.on 77293_00526 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 77293_00527 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 77293_00528 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 -77293_00529 10,11,12,15,16,179,180,256,284,285,286,300,333,341,345,352,356,366,371,372,375,377,378,385,391,392,394,417,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,658,661,665,666,669,678,679,680,684,729,792 77293_00530 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 77293_00531 10,11,12,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,594,614,644,646,647,657 77293_00532 10,11,12,15,16,17,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,594,614,644,646,647,657 @@ -572,7 +551,6 @@ id bits.on 77293_00571 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,647,648,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 77293_00572 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,372,373,374,377,385,388,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,435,436,440,442,443,444,446,447,448,450,452,454,457,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,567,568,571,572,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,613,614,615,618,619,624,625,629,634,635,638,639,640,641,657,658,660,661,663,664,665,666,669,672,673,674,678,679,681,682,683,684,685,691,692,696,703,709,710 77293_00573 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 -77293_00574 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 77293_00575 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 77293_00576 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 77293_00577 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 @@ -584,7 +562,6 @@ id bits.on 77293_00583 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 77293_00584 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 77293_00585 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,594,614,644,657 -77293_00586 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 77293_00587 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,840,861 77293_00588 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,593,614,615,616,618,638,640,643,660,683,686 77293_00589 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 @@ -600,7 +577,6 @@ id bits.on 77293_00599 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 77293_00600 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,680,681,685,690,693,694,695,707 77293_00601 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 -77293_00602 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 77293_00603 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 77293_00604 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,347,352,353,366,367,375,391,393,394,407,421,440,444,452,529,536,541,567,572,580,583,593,614,644,646,647,657,660,680,684,685,689,693,697,705 77293_00605 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 @@ -610,7 +586,6 @@ id bits.on 77293_00609 10,11,19,20,21,34,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,409,417,435,442,447,459,460,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,690 77293_00610 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 77293_00611 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 -77293_00612 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 77293_00613 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,494,517,521,525,536,538,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711 77293_00614 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 77293_00615 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 @@ -621,7 +596,6 @@ id bits.on 77293_00620 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 77293_00621 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 77293_00622 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -77293_00623 10,11,12,15,16,19,20,144,146,147,151,154,256,257,284,285,286,287,333,334,336,341,345,346,347,352,353,356,358,359,366,367,371,373,374,375,376,377,380,381,388,390,391,392,397,398,404,406,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,536,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,596,597,600,609,612,614,615,637,638,641,655,658,666,675,680,681,683,684,685,687,689,690,692,693,696,703,704,708,709,710,711,713 77293_00624 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 77293_00625 10,11,12,13,15,19,20,144,150,179,180,181,182,186,256,284,285,286,287,333,334,342,345,346,352,353,356,357,366,367,368,371,372,381,382,383,385,391,392,406,417,421,431,435,440,442,444,447,452,465,471,477,491,499,517,521,525,541,542,543,545,549,553,554,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,611,614,619,620,627,631,635,638,641,642,646,647,652,656,657,661,662,663,665,667,669,672,673,678,679,680,681,684,689,690,700,709,710,711,715,736,762,778,799,825 77293_00626 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,373,374,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,507,521,522,524,525,528,529,531,536,539,540,541,546,550,553,556,557,565,570,571,578,579,580,583,585,586,593,596,598,600,601,604,608,609,612,614,618,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,699,700,703,705,709,710,711,713 @@ -639,7 +613,6 @@ id bits.on 77293_00638 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 77293_00639 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,593,644 77293_00640 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 -77293_00641 10,11,12,15,19,20,21,31,179,181,182,256,257,284,285,286,287,309,315,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,408,412,417,419,421,426,431,432,436,437,438,442,443,444,446,447,448,449,450,454,457,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 77293_00642 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 77293_00643 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 77293_00644 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 @@ -691,7 +664,6 @@ id bits.on 77293_00690 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,207,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 77293_00691 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 77293_00692 10,11,12,15,19,20,21,22,34,35,179,182,284,285,286,287,294,302,309,333,340,342,345,347,350,352,353,354,367,369,396,406,407,409,413,417,419,435,442,443,447,459,460,491,508,517,539,540,557,568,572,583,587,600,615,618,638,640,659,663,664,680,681,682,690,691,702 -77293_00693 10,11,12,13,15,19,20,144,145,147,151,179,180,181,182,183,186,187,193,200,284,285,286,287,300,309,333,334,335,336,340,341,342,345,346,347,352,353,366,367,375,391,393,394,406,407,417,431,435,442,447,491,525,529,541,557,560,572,583,593,600,613,614,615,618,638,641,642,644,657,661,679,680,681,683,684,689,690,692,697,698,699,700,709,710,711,712,713,777,778,798,819,840,841,861,862 77293_00694 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,565,574,600,620,665,668,672,673 77293_00695 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 77293_00696 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 @@ -725,7 +697,6 @@ id bits.on 77293_00724 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 77293_00725 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 77293_00726 10,11,12,19,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,714,736,757,777,799,820 -77293_00727 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 77293_00728 10,11,12,15,19,20,21,47,48,49,179,180,186,187,256,258,284,285,286,287,299,300,309,333,334,339,341,342,345,346,351,352,353,356,357,366,371,372,381,382,383,385,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,529,536,537,542,543,549,553,557,565,566,567,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,607,608,609,615,618,619,620,621,627,633,635,638,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,684,685,689,690,693,697,699,705,709,710,711,715,720,778,783 77293_00729 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 77293_00730 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 @@ -754,4 +725,3 @@ id bits.on 77293_00753 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 77293_00754 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 77293_00755 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 -77293_00756 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 diff --git a/processed_data/77293/77293_fingerprints_pubchem_isomeric_success.tsv b/processed_data/77293/77293_fingerprints_pubchem_isomeric_success.tsv index ea84166fe..319b8e9ee 100644 --- a/processed_data/77293/77293_fingerprints_pubchem_isomeric_success.tsv +++ b/processed_data/77293/77293_fingerprints_pubchem_isomeric_success.tsv @@ -10,7 +10,6 @@ id bits.on 77293_00011 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 77293_00013 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 77293_00016 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -77293_00024 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 77293_00025 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,568,572,580,583,600,618,638,641,642,661,664,679,680,681,685,689,690,693,697,699,705 77293_00031 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 77293_00033 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 @@ -20,7 +19,6 @@ id bits.on 77293_00053 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,618,638,664 77293_00056 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 77293_00057 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -77293_00059 10,11,12,13,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 77293_00060 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 77293_00061 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 77293_00064 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,736,756,762,777,778,798,799,819,825,861 @@ -38,7 +36,6 @@ id bits.on 77293_00097 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 77293_00098 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 77293_00099 10,11,12,13,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 -77293_00101 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,582,618,640,643 77293_00102 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 77293_00104 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 77293_00113 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 @@ -77,20 +74,15 @@ id bits.on 77293_00205 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 77293_00207 10,11,12,13,19,20,21,144,147,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,713,715,736,762,778,799,825 77293_00209 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 -77293_00210 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 77293_00211 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,580,583,600,618,638,640,641,661,664,679,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,825 77293_00212 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 77293_00213 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 -77293_00214 10,11,12,13,14,19,20,21,179,183,186,190,284,285,287,309,333,334,335,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,565,572,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,693,697,698,709,710,711,712 77293_00215 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -77293_00216 10,11,12,13,15,19,20,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,618,619,635,638,639,640,641,642,643,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 77293_00218 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 77293_00222 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 77293_00223 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 77293_00225 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 77293_00226 10,11,15,19,20,144,146,147,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,537,541,567,572,580,583,593,603,614,618,638,639,657,660,681,682,684,685,687,692,696,703 -77293_00227 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 -77293_00228 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,618,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 77293_00231 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 77293_00235 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 77293_00237 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 @@ -151,7 +143,6 @@ id bits.on 77293_00309 10,11,19,20,21,144,147,151,154,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 77293_00310 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 77293_00311 10,11,12,13,15,19,20,21,22,31,284,285,286,287,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,408,412,421,426,441,444,453,457,536,541,567,568,580,583,615,638,640,660,663,680,681,685,689,690,693,697,699,705 -77293_00321 10,11,12,13,19,20,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 77293_00326 10,11,15,16,19,20,38,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 77293_00327 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 77293_00329 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 @@ -177,7 +168,6 @@ id bits.on 77293_00358 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,690,692,693,694,695,696,697,699,703,705,709,710,711 77293_00362 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 77293_00363 10,11,12,13,19,20,21,144,145,147,151,152,158,179,180,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,572,574,580,582,583,595,600,615,618,620,638,640,641,643,661,667,668,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,841,861,862 -77293_00365 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 77293_00369 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 77293_00370 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 77293_00371 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 @@ -209,7 +199,6 @@ id bits.on 77293_00426 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 77293_00427 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 77293_00429 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 -77293_00431 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 77293_00432 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 77293_00433 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 77293_00436 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 @@ -307,13 +296,11 @@ id bits.on 77293_00570 1,2,10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 77293_00571 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,647,648,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 77293_00572 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,372,373,374,377,385,388,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,435,436,440,442,443,444,446,447,448,450,452,454,457,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,567,568,571,572,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,613,614,615,618,619,624,625,629,634,635,638,639,640,641,657,658,660,661,663,664,665,666,669,672,673,674,678,679,681,682,683,684,685,691,692,696,703,709,710 -77293_00574 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 77293_00575 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 77293_00576 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 77293_00579 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,603,618,644,660 77293_00582 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 77293_00584 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 -77293_00586 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 77293_00587 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,840,861 77293_00588 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,593,614,615,616,618,638,640,643,660,683,686 77293_00589 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 @@ -326,11 +313,9 @@ id bits.on 77293_00605 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 77293_00608 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697 77293_00610 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 -77293_00612 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 77293_00617 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 77293_00619 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 77293_00622 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -77293_00623 10,11,12,15,16,19,20,144,146,147,151,154,256,257,284,285,286,287,333,334,336,341,345,346,347,352,353,356,358,359,366,367,371,373,374,375,376,377,380,381,388,390,391,392,397,398,404,406,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,536,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,596,597,600,609,612,614,615,637,638,641,655,658,666,675,680,681,683,684,685,687,689,690,692,693,696,703,704,708,709,710,711,713 77293_00624 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 77293_00625 10,11,12,13,15,19,20,144,150,179,180,181,182,186,256,284,285,286,287,333,334,342,345,346,352,353,356,357,366,367,368,371,372,381,382,383,385,391,392,406,417,421,431,435,440,442,444,447,452,465,471,477,491,499,517,521,525,541,542,543,545,549,553,554,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,611,614,619,620,627,631,635,638,641,642,646,647,652,656,657,661,662,663,665,667,669,672,673,678,679,680,681,684,689,690,700,709,710,711,715,736,762,778,799,825 77293_00627 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,417,421,431,433,435,442,444,447,459,460,491,525,536,557,580,583,600,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 @@ -375,7 +360,6 @@ id bits.on 77293_00720 15,16,34,286,294,300,376,394,422,512 77293_00723 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 77293_00724 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -77293_00727 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 77293_00728 10,11,12,15,19,20,21,47,48,49,179,180,186,187,256,258,284,285,286,287,299,300,309,333,334,339,341,342,345,346,351,352,353,356,357,366,371,372,381,382,383,385,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,529,536,537,542,543,549,553,557,565,566,567,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,607,608,609,615,618,619,620,621,627,633,635,638,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,684,685,689,690,693,697,699,705,709,710,711,715,720,778,783 77293_00729 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 77293_00730 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 @@ -389,4 +373,3 @@ id bits.on 77293_00750 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 77293_00753 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 77293_00754 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -77293_00756 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 diff --git a/processed_data/77293/77293_rtdata_canonical_success.tsv b/processed_data/77293/77293_rtdata_canonical_success.tsv index b9b353a4d..6fc522efc 100644 --- a/processed_data/77293/77293_rtdata_canonical_success.tsv +++ b/processed_data/77293/77293_rtdata_canonical_success.tsv @@ -15,14 +15,12 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00014 (R)C(S)S-ALLIIN C6H11NO3S 0.8806552 C=CCS(=O)CC(C(=O)O)N InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) XUHLIQGRKRUKPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00015 (R)-GLABRIDIN C20H20O4 7.477881 CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3 LBQIJVLKGVZRIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Pyranoisoflavonoids (CHEMONTID:0003530) NA (NA) NA (NA) 77293_00016 (R)-LIPOIC ACID C8H14O2S2 6.929407 C1CSSC1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) AGBQKNBQESQNJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) -77293_00017 ?17-METHYLOCTADECANOIC ACID C19H38O2 11.54299 CC(C)CCCCCCCCCCCCCCCC(=O)O InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) YETXGSGCWODRAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00018 1,11-UNDECANEDICARBOXYLATE C13H24O4 7.107773 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) DXNCZXXFRKPEPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00019 1,2,3-PROPANETRICARBOXYLIC ACID C6H8O6 2.388964 C(C(CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KQTIIICEAUMSDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) 77293_00020 1,3,7-TRIMETHYLURIC ACID C8H10N4O3 3.22785 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) 77293_00021 1,3-DIHYDRO-(2H)-INDOL-2-ONE C8H7NO 5.063865 C1C2=CC=CC=C2NC1=O InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) JYGFTBXVXVMTGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) 77293_00022 1,7-DIMETHYLURIC ACID C7H8N4O3 2.385965 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) 77293_00023 10-HYDROXYDECANOATE C10H20O3 6.114603 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) -77293_00024 11Z-EICOSENOIC ACID C20H38O2 8.77033 CCCCCCCCC=CCCCCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22) BITHHVVYSMSWAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00025 12,13-DIHOME C18H34O4 7.496823 CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22) CQSLTKIXAJTQGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00026 12-HYDROXYSTEARIC ACID C18H36O3 8.292999 CCCCCCC(CCCCCCCCCCC(=O)O)O InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) ULQISTXYYBZJSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00027 16-HYDROXY HEXADECANOIC ACID C16H32O3 7.817852 C(CCCCCCCC(=O)O)CCCCCCCO InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) UGAGPNKCDRTDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) @@ -56,8 +54,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00055 2-HYDROXYMYRISTIC ACID C14H28O3 8.296948 CCCCCCCCCCCCC(C(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17) JYZJYKOZGGEXSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00056 TARTRATE C4H6O6 0.9594361 C(C(C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) FEWJPZIEWOKRBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) 77293_00057 GALACTARATE C6H10O8 0.8579172 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) -77293_00058 2-HYDROXYPYRIDINE C5H5NO 2.906733 C1=CC(=O)NC=C1 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) UBQKCCHYAOITMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Pyridinones (CHEMONTID:0001160) NA (NA) -77293_00059 2-HYDROXYSTEARATE C18H36O3 6.954298 CCCCCCCCCCCCCCCCC(C(=O)O)O InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21) KIHBGTRZFAVZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00060 GLUCARIC ACID C6H10O8 0.9098913 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) doublet 77293_00061 SACCHARATE C6H10O8 0.8822599 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) doublet 77293_00062 2-KETO-D-GLUCONATE C6H10O7 0.8642754 C(C(C(C(C(=O)C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13) VBUYCZFBVCCYFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) @@ -72,7 +68,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00071 2-QUINOLINECARBOXYLATE C10H7NO2 4.236583 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) 77293_00072 3-(2-HYDROXYPHENYL)PROPANOATE C9H10O3 5.466774 C1=CC=C(C(=C1)CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CJBDUOMQLFKVQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) 77293_00073 3-(3,4-DIHYDROXYPHENYL)LACTIC ACID C9H10O5 3.741221 C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+] InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1 ZMMKVDBZTXUHFO-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) -77293_00074 3-(DIMETHYLAMINOMETHYL)INDOLE C11H14N2 5.639297 CN(C)CC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 OCDGBSUVYYVKQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) 77293_00075 3,3',4'5-TETRAHYDROXYSTILBENE C14H12O4 5.279608 C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H CDRPUGZCRXZLFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) 77293_00076 3,4 DIHYDROXYMANDELATE C8H8O5 1.621603 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) 77293_00077 3,4,5-TRIMETHOXYCINNAMIC ACID C12H14O5 5.697023 COC1=CC(=CC(=C1OC)OC)C=CC(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14) YTFVRYKNXDADBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) @@ -99,7 +94,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00098 3-HYDROXYDODECANOIC ACID C12H24O3 7.652177 CCCCCCCCCC(CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) MUCMKTPAZLSKTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) 77293_00099 3-HYDROXYHEXADECANOIC ACID C16H32O3 8.702062 CCCCCCCCCCCCCC(CC(=O)O)O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19) CBWALJHXHCJYTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00100 3-HYDROXYHIPPURIC ACID C9H9NO4 3.026345 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) XDOFWFNMYJRHEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) -77293_00101 3-HYDROXYISOBUTYRIC ACID C4H8O3 2.622958 CC(CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7) DBXBTMSZEOQQDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) 77293_00102 MANNITOL C6H14O6 0.8415797 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) 77293_00103 3-HYDROXYPHENYLACETATE C8H8O3 3.541503 C1=CC(=CC(=C1)O)CC(=O)O InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) FVMDYYGIDFPZAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) 77293_00104 3-HYDROXYTETRADECANOIC ACID C14H28O3 8.11413 CCCCCCCCCCCC(CC(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17) ATRNZOYKSNPPBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) @@ -172,7 +166,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00171 7-METHYLXANTHINE C6H6N4O2 1.200259 CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) PFWLFWPASULGAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) 77293_00172 8-HYDROXYOCTANOATE C8H16O3 5.035631 C(CCCC(=O)O)CCCO InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) KDMSVYIHKLZKET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) 77293_00173 ACETOIN C4H8O2 3.496248 CC(C(=O)C)O InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 ROWKJAVDOGWPAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Acyloins (CHEMONTID:0002088) NA (NA) -77293_00174 ACETOPHENONE C8H8O 4.196686 CC(=O)C1=CC=CC=C1 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 KWOLFJPFCHCOCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) 77293_00175 ACETYLCHOLINE C7H16NO2 0.9607929 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) 77293_00176 ACTEOSIDE C29H36O15 4.379376 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3 FBSKJMQYURKNSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) 77293_00177 ADENINE C5H5N5 1.299825 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) @@ -198,7 +191,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00197 GALACTOSAMINE C6H13NO5 0.748523 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) 77293_00198 AMYGDALIN C20H27NO11 3.782027 C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 XUCIJNAGGSZNQT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Cyanogenic glycosides (CHEMONTID:0002365) 77293_00199 ANGELICIN C11H6O3 6.40972 C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3 InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H XDROKJSWHURZGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) NA (NA) -77293_00200 ANILINE C6H7N 11.98543 C1=CC=C(C=C1)N InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 PAYRUJLWNCNPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) 77293_00201 ANILINE-2-SULFONATE C6H7NO3S 2.535601 C1=CC=C(C(=C1)N)S(=O)(=O)O InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) ZMCHBSMFKQYNKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) 77293_00202 ANSERINE C10H16N4O3 0.764198 CN1C=NC=C1CC(C(=O)O)NC(=O)CCN InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17) MYYIAHXIVFADCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) 77293_00203 APIGENIN C15H10O5 6.022867 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) @@ -208,13 +200,10 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00207 ARCTIGENIN C21H24O6 6.630363 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3 NQWVSMVXKMHKTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Furanoid lignans (CHEMONTID:0003686) Tetrahydrofuran lignans (CHEMONTID:0001604) 9,9'-epoxylignans (CHEMONTID:0003424) Dibenzylbutyrolactone lignans (CHEMONTID:0001613) 77293_00208 ARECOLINE C8H13NO2 1.023513 CN1CCC=C(C1)C(=O)OC InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 HJJPJSXJAXAIPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) 77293_00209 ARGININE C6H14N4O2 0.7662432 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00210 ASCORBATE C6H8O6 7.353921 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) 77293_00211 ASIATIC ACID C30H48O5 7.1730409999999996 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) JXSVIVRDWWRQRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) 77293_00212 ASPARAGINE C4H8N2O3 0.78514 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00213 ASPARTATE C4H7NO4 0.807618 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00214 ASTAXANTHIN C40H52O4 9.302288 CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3 MQZIGYBFDRPAKN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Tetraterpenoids (CHEMONTID:0001554) Carotenoids (CHEMONTID:0001277) Xanthophylls (CHEMONTID:0001410) 77293_00215 GLUCOSE 6-PHOSPHATE C6H13O9P 0.8135216 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -77293_00216 ATROPINE C17H23NO3 4.140224 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 RKUNBYITZUJHSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) 77293_00217 AZELATE C9H16O4 5.522688 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) 77293_00218 BAICALIN C21H18O11 5.171141 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29) IKIIZLYTISPENI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) 77293_00219 BENZOATE C7H6O2 4.512325 C1=CC=C(C=C1)C(=O)O InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) WPYMKLBDIGXBTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) @@ -225,13 +214,10 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00224 BETAINE C5H11NO2 0.8440913 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00225 BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE C21H27N7O14P2(Beta-NAD) 2.126587 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1 BAWFJGJZGIEFAR-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) 77293_00226 BETONICINE C7H13NO3 0.798804 C[N+]1(CC(CC1C(=O)[O-])O)C InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3 MUNWAHDYFVYIKH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00227 BILIRUBIN C33H36N4O6 10.51703 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) BPYKTIZUTYGOLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) -77293_00228 BILIVERDIN C33H34N4O6 7.002555 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41) RCNSAJSGRJSBKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) 77293_00229 BILOBALIDE C15H18O8 4.909317 CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 MOLPUWBMSBJXER-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) Ginkgolides and bilobalides (CHEMONTID:0001768) 77293_00230 BIOCHANIN A C16H12O5 7.149333 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 WUADCCWRTIWANL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) 77293_00231 BIOTIN C10H16N2O3S 4.589065 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) YBJHBAHKTGYVGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) 77293_00232 BIS(2-ETHYLHEXYL)PHTHALATE C24H38O4 10.74668 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) -77293_00233 BOLDINE C19H21NO4 3.925459 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 LZJRNLRASBVRRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aporphines (CHEMONTID:0000381) NA (NA) NA (NA) NA (NA) 77293_00234 BUTANOATE C4H8O2 3.989839 CCCC(=O)O InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) FERIUCNNQQJTOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) 77293_00235 BUTYRYLCARNITINE C11H21NO4 3.889356 CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3 QWYFHHGCZUCMBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) 77293_00236 CADAVERINE C5H14N2 0.6880271 C(CCN)CCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) @@ -255,7 +241,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00254 ISTD_ D-GLUTAMIC ACID-D5 C5H4D5NO4 0.8860252 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet 77293_00255 ISTD_D-GLUTAMIC ACID-D5 C5H4D5NO4 0.862863 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet 77293_00256 D-ORNITHINE C5H12N2O2 0.7298573 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00257 CITRATE C6H8O7 1.784556 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) 77293_00258 CITRULLINE C6H13N3O3 0.844722 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00259 CORILAGIN C27H22O18 4.365856 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2 TUSDEZXZIZRFGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) 77293_00260 CORTEXOLONE C21H30O4 6.740026 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) @@ -316,10 +301,8 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00315 DIHYDROGENISTEIN C15H12O5 5.966832 C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 UQGVUYNHDKMLSE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavans (CHEMONTID:0001612) Isoflavanones (CHEMONTID:0001827) NA (NA) 77293_00316 DIHYDROTHYMINE C5H8N2O2 1.259296 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) 77293_00317 DIHYDROURACIL C4H6N2O2 1.369016 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) OIVLITBTBDPEFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) -77293_00318 DIHYDROXYACETONE PHOSPHATE C3H7O6P 5.197802 C(C(=O)COP(=O)(O)O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) GNGACRATGGDKBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) 77293_00319 DIMETHYL SUCCINATE C6H10O4 3.966554 COC(=O)CCC(=O)OC InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3 MUXOBHXGJLMRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Fatty acid methyl esters (CHEMONTID:0003417) NA (NA) 77293_00320 DIMETHYLMALONIC ACID C5H8O4 3.966554 CC(C)(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) OREAFAJWWJHCOT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) -77293_00321 DIOSGENIN C27H42O3 10.20726 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 WQLVFSAGQJTQCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) 77293_00322 DIOSMETIN C16H12O6 6.121985 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) 77293_00323 DL-2-AMINOOCTANOIC ACID C8H17NO2 4.044112 CCCCCCC(C(=O)O)N InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) AKVBCGQVQXPRLD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00324 SUBERIC ACID C8H14O4 5.032248 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) doublet @@ -340,7 +323,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00339 ISTD_L-LYSINE-D3 C6H11D3N2O2 0.7667363 C(CCN)CC(C(=O)O)N.Cl InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H BVHLGVCQOALMSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet 77293_00340 ESTRADIOL-17ALPHA C18H24O2 7.146504 CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 VOXZDWNPVJITMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) 77293_00341 ETHYL 3-INDOLEACETATE C12H13NO2 7.204782 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) -77293_00342 ETHYL 3-UREIDOPROPIONATE C6H12N2O3 7.31583 CCOC(=O)CCNC(=O)N InChI=1S/C6H12N2O3/c1-2-11-5(9)3-4-8-6(7)10/h2-4H2,1H3,(H3,7,8,10) BYCFJYNUBNQNIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) Ureas (CHEMONTID:0000517) NA (NA) NA (NA) 77293_00343 ETHYLMALONATE C5H8O4 3.850117 CCC(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) UKFXDFUAPNAMPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) 77293_00344 FAD C27H33N9O15P2 4.148164 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43) VWWQXMAJTJZDQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) 77293_00345 FERULATE C10H10O4 5.165938 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) @@ -363,7 +345,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00362 GENISTIN C21H20O10 4.574294 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 ZCOLJUOHXJRHDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) 77293_00363 GIBBERELLIN A3 C19H22O6 5.046778 CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) IXORZMNAPKEEDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Gibberellins (CHEMONTID:0001767) C19-gibberellins (CHEMONTID:0002998) 77293_00364 GINGEROL C17H26O4 7.338337 CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 NLDDIKRKFXEWBK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) -77293_00365 GINKGOLIC ACID C22H34O3 10.32857 CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25) YXHVCZZLWZYHSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) 77293_00366 GINKGOLIDE A C20H24O9 5.656692 CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 FPUXKXIZEIDQKW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) Ginkgolides and bilobalides (CHEMONTID:0001768) 77293_00367 GINKGOLIDE B C20H24O10 5.637008 CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 SQOJOAFXDQDRGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) Ginkgolides and bilobalides (CHEMONTID:0001768) 77293_00368 GINKGOLIDE C C20H24O11 4.744071 CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 AMOGMTLMADGEOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) Ginkgolides and bilobalides (CHEMONTID:0001768) @@ -429,7 +410,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00428 ISOBUTYRATE C4H8O2 3.673132 CC(C)C(=O)O InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) KQNPFQTWMSNSAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acids (CHEMONTID:0001205) NA (NA) NA (NA) 77293_00429 ISOBUTYRYL-L-CARNITINE C11H21NO4 3.821004 CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3 LRCNOZRCYBNMEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) 77293_00430 ISOCITRATE C6H8O7 1.159717 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) -77293_00431 ISOLEUCINE C6H13NO2 2.53406 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00432 ISOLIQUIRITIGENIN C15H12O4 6.469707 C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H DXDRHHKMWQZJHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) 77293_00433 ISOMALTOSE C12H22O11 0.7809463 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) 77293_00434 ISONICOTINIC ACID C6H5NO2 0.837598 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) @@ -527,7 +507,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00526 MYRICETIN C15H10O8 5.03084 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) 77293_00527 MYRICITRIN C21H20O12 4.398821 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 DCYOADKBABEMIQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) 77293_00528 N,N,N-TRIMETHYLLYSINE C9H20N2O2 0.7474642 C[N+](C)(C)CCCCC(C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3 MXNRLFUSFKVQSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00529 N,N-DIMETHYL-1,4-PHENYLENEDIAMINE C8H12N2 1.870231 CN(C)C1=CC=C(C=C1)N InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 BZORFPDSXLZWJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) 77293_00530 2-METHYLMALONIC ACID C4H6O4 2.622958 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) doublet 77293_00531 N1-ACETYLSPERMIDINE C9H21N3O 0.6461695 CC(=O)NCCCNCCCCN InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) MQTAVJHICJWXBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) 77293_00532 N1-ACETYLSPERMINE C12H28N4O 0.6687703 CC(=O)NCCCNCCCCNCCCN InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) GUNURVWAJRRUAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Acetamides (CHEMONTID:0003922) @@ -572,7 +551,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00571 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE C21H26N6O15P2 2.016155 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 DGVSIBCCYUVRNA-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) 77293_00572 NICOTINAMIDE MONONUCLEOTIDE C11H15N2O8P 0.9591463 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19) DAYLJWODMCOQEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyridine nucleotides (CHEMONTID:0001297) Nicotinamide nucleotides (CHEMONTID:0001268) NA (NA) NA (NA) 77293_00573 NICOTINATE C6H5NO2 1.424616 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) -77293_00574 NICOTINE C10H14N2 1.778975 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) 77293_00575 N-METHYLASPARTATE C5H9NO4 0.824876 CNC(CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10) HOKKHZGPKSLGJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00576 N-METHYLGLUTAMATE C6H11NO4 0.8630869 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00577 N-METHYLNICOTINAMIDE C7H8N2O 1.05297 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) @@ -584,7 +562,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00583 NORIZALPININ C15H10O5 7.124561 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) 77293_00584 NORLEUCINE C6H13NO2 2.790682 CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) LRQKBLKVPFOOQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00585 NORSPERMIDINE C6H17N3 0.632656 C(CN)CNCCCN InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 OTBHHUPVCYLGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) -77293_00586 NORVALINE C5H11NO2 11.9644 CCCC(C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) SNDPXSYFESPGGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00587 NUTRIACHOLIC ACID C24H38O4 7.250443 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28) DXOCDBGWDZAYRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) 77293_00588 O-ACETYLCARNITINE C9H17NO4 1.479806 CC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1 RDHQFKQIGNGIED-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) 77293_00589 OLEANOLIC ACID C30H48O3 8.900778 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) MIJYXULNPSFWEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) @@ -600,7 +577,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00599 O-SUCCINYL-HOMOSERINE C8H13NO6 1.678313 C(COC(=O)CCC(=O)O)C(C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) GNISQJGXJIDKDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00600 OXOADIPATE C6H8O5 2.204831 C(CC(=O)C(=O)O)CC(=O)O InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) FGSBNBBHOZHUBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) 77293_00601 OXOGLUTARATE C5H6O5 1.300738 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) -77293_00602 PALMITATE C16H32O2 9.875059 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00603 PALMITOLEIC ACID C16H30O2 8.148901 CCCCCCC=CCCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) SECPZKHBENQXJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00604 PALMITOYLETHANOLAMIDE C18H37NO2 8.842852 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) HXYVTAGFYLMHSO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) 77293_00605 PANTOTHENATE C9H17NO5 3.722098 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) @@ -610,7 +586,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00609 PHENOL SULFATE C6H6O4S 1.16666 C1=CC=C(C=C1)OS(=O)(=O)O InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CTYRPMDGLDAWRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) 77293_00610 PHENYLACETYLGLUTAMINE C13H16N2O4 3.901307 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19) JFLIEFSWGNOPJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00611 PHENYLACETYLGLYCINE C10H11NO3 4.212745 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00612 PHENYLALANYLALANINE C12H16N2O3 2.168893 CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17) MIDZLCFIAINOQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) 77293_00613 PHENYLGLYOXYLIC ACID C8H6O3 5.532075 C1=CC=C(C=C1)C(=O)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) 77293_00614 PHENYLPROPIONYLGLYCINE C11H13NO3 4.835768 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00615 PHENYLPYRUVATE C9H8O3 5.383079 C1=CC=C(C=C1)CC(=O)C(=O)O InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) BTNMPGBKDVTSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpyruvic acid derivatives (CHEMONTID:0001276) NA (NA) NA (NA) @@ -621,7 +596,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00620 PHTHALIC ACID C8H6O4 4.518948 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) 77293_00621 P-HYDROXYMANDELIC ACID C8H8O4 2.476498 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) 77293_00622 GLYCOCHENODEOXYCHOLATE C26H43NO5 7.156512 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) doublet -77293_00623 PILOCARPINE C11H16N2O2 1.937517 CCC1C(COC1=O)CC2=CN=CN2C InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 QCHFTSOMWOSFHM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) 77293_00624 PIPECOLATE C6H11NO2 1.330223 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00625 PIPERINE C17H19NO3 7.220081 C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 MXXWOMGUGJBKIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) 77293_00626 PORPHOBILINOGEN C10H14N2O4 3.514875 C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16) QSHWIQZFGQKFMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) @@ -639,7 +613,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00638 PURINE C5H4N4 2.203387 C1=C2C(=NC=N1)N=CN2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) 77293_00639 PUTRESCINE C4H12N2 0.6715748 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) 77293_00640 PYRIDOXAL C8H9NO3 0.9228538 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) -77293_00641 PYRIDOXAL-PHOSPHATE C8H10NO6P 1.718846 CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) NGVDGCNFYWLIFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) 77293_00642 PYRIDOXAMINE C8H12N2O2 0.7866214 CC1=NC=C(C(=C1O)CN)CO InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxamines (CHEMONTID:0001966) Pyridoxamine 5'-phosphates (CHEMONTID:0004259) NA (NA) 77293_00643 PYRIDOXINE C8H11NO3 2.104601 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) 77293_00644 PYROCATECHOL C6H6O2 3.854387 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) @@ -691,7 +664,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00690 SILIBININ C25H22O10 5.879597 COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 SEBFKMXJBCUCAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Flavonolignans (CHEMONTID:0001844) NA (NA) NA (NA) NA (NA) 77293_00691 SINAPIC ACID C11H12O5 4.583706 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) PCMORTLOPMLEFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) 77293_00692 SINIGRIN C10H17NO9S2 2.026882 C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18) PHZOWSSBXJXFOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -77293_00693 SOLASODINE C27H43NO2 6.399826 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 KWVISVAMQJWJSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal alkaloids (CHEMONTID:0002724) Spirosolanes and derivatives (CHEMONTID:0001704) NA (NA) 77293_00694 SORBATE C6H8O2 5.713446 CC=CC=CC(=O)O InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8) WSWCOQWTEOXDQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) 77293_00695 HEPTADECANOATE C17H34O2 7.039935 CCCCCCCCCCCCCCCCC(=O)O InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) KEMQGTRYUADPNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) doublet 77293_00696 SPERMIDINE C7H19N3 0.6306646 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) @@ -725,7 +697,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00724 THYMIDINE-MONOPHOSPHATE C10H15N2O8P 2.733497 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) 77293_00725 THYMINE C5H6N2O2 2.993734 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) 77293_00726 THYMOL C10H14O 5.782318 CC1=CC(=C(C=C1)C(C)C)O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Aromatic monoterpenoids (CHEMONTID:0000051) NA (NA) -77293_00727 THYROTROPIN RELEASING HORMONE C16H22N6O4 3.273604 C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) XNSAINXGIQZQOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) 77293_00728 THYROXINE C15H11I4NO4 6.619645 C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) XUIIKFGFIJCVMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00729 ISTD_ CREATININE-D3 C4H4D3N3O 0.8851056 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet 77293_00730 TRANS-CINNAMATE C9H8O2 6.448153 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) @@ -754,4 +725,3 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00753 XANTHOSINE C10H12N4O6 3.45035 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) 77293_00754 XANTHOSINE-MONOPHOSPHATE C10H13N4O9P 1.871972 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18) DCTLYFZHFGENCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) 77293_00755 XANTHURENATE C10H7NO4 3.979251 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) -77293_00756 METHIONINE C5H11NO2S 1.534938 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) diff --git a/processed_data/77293/77293_rtdata_isomeric_success.tsv b/processed_data/77293/77293_rtdata_isomeric_success.tsv index 0baad1726..478a54970 100644 --- a/processed_data/77293/77293_rtdata_isomeric_success.tsv +++ b/processed_data/77293/77293_rtdata_isomeric_success.tsv @@ -10,7 +10,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00011 D-CYSTEINE C3H7NO2S 0.7620134 C([C@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00013 (R)-3-HYDROXYDECANOIC ACID C10H20O3 7.089094 CCCCCCC[C@H](CC(=O)O)O InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1 FYSSBMZUBSBFJL-SECBINFHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) 77293_00016 (R)-LIPOIC ACID C8H14O2S2 6.929407 C1CSS[C@@H]1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 AGBQKNBQESQNJD-SSDOTTSWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) -77293_00024 11Z-EICOSENOIC ACID C20H38O2 8.77033 CCCCCCCC/C=C\CCCCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9- BITHHVVYSMSWAG-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00025 12,13-DIHOME C18H34O4 7.496823 CCCCC[C@@H]([C@H](CC=CCCCCCCCC(=O)O)O)O InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/t16-,17-/m0/s1 CQSLTKIXAJTQGA-IRXDYDNUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00031 1-METHYLADENOSINE C11H15N5O4 2.047178 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) 77293_00033 1-METHYL-L-HISTIDINE C7H11N3O2 0.7679397 CN1C=C(N=C1)C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) @@ -20,7 +19,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00053 2-HYDROXYBUTYRATE C4H8O3 2.82318 CC[C@@H](C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 AFENDNXGAFYKQO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) 77293_00056 TARTRATE C4H6O6 0.9594361 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) 77293_00057 GALACTARATE C6H10O8 0.8579172 [C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- DSLZVSRJTYRBFB-DUHBMQHGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) -77293_00059 2-HYDROXYSTEARATE C18H36O3 6.954298 CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1 KIHBGTRZFAVZRV-KRWDZBQOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00060 GLUCARIC ACID C6H10O8 0.9098913 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 DSLZVSRJTYRBFB-LLEIAEIESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) doublet 77293_00061 SACCHARATE C6H10O8 0.8822599 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 DSLZVSRJTYRBFB-LLEIAEIESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) doublet 77293_00064 2-METHOXYESTRONE C19H24O3 7.375361 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 WHEUWNKSCXYKBU-QPWUGHHJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) @@ -38,7 +36,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00097 3-HYDROXYBUTANOATE C4H8O3 4.451331 C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) 77293_00098 3-HYDROXYDODECANOIC ACID C12H24O3 7.652177 CCCCCCCCC[C@@H](CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1 MUCMKTPAZLSKTL-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) 77293_00099 3-HYDROXYHEXADECANOIC ACID C16H32O3 8.702062 CCCCCCCCCCCCC[C@@H](CC(=O)O)O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1 CBWALJHXHCJYTE-HNNXBMFYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -77293_00101 3-HYDROXYISOBUTYRIC ACID C4H8O3 2.622958 C[C@H](CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 DBXBTMSZEOQQDU-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) 77293_00102 MANNITOL C6H14O6 0.8415797 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) 77293_00104 3-HYDROXYTETRADECANOIC ACID C14H28O3 8.11413 CCCCCCCCCCC[C@@H](CC(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1 ATRNZOYKSNPPBF-ZDUSSCGKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00113 3-METHYL-L-HISTIDINE C7H11N3O2 0.7479671 CN1C=NC=C1C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 JDHILDINMRGULE-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) @@ -77,20 +74,15 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00205 ARACHIDONIC ACID C20H32O2 8.997613 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- YZXBAPSDXZZRGB-DOFZRALJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00207 ARCTIGENIN C21H24O6 6.630363 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 NQWVSMVXKMHKTF-JKSUJKDBSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Furanoid lignans (CHEMONTID:0003686) Tetrahydrofuran lignans (CHEMONTID:0001604) 9,9'-epoxylignans (CHEMONTID:0003424) Dibenzylbutyrolactone lignans (CHEMONTID:0001613) 77293_00209 ARGININE C6H14N4O2 0.7662432 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00210 ASCORBATE C6H8O6 7.353921 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) 77293_00211 ASIATIC ACID C30H48O5 7.1730409999999996 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 JXSVIVRDWWRQRT-UYDOISQJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) 77293_00212 ASPARAGINE C4H8N2O3 0.78514 C([C@@H](C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00213 ASPARTATE C4H7NO4 0.807618 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00214 ASTAXANTHIN C40H52O4 9.302288 CC1=C(C(C[C@@H](C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)[C@H](CC2(C)C)O)C)C)C InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/t35-,36-/m0/s1 MQZIGYBFDRPAKN-ZPGRZCPFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Tetraterpenoids (CHEMONTID:0001554) Carotenoids (CHEMONTID:0001277) Xanthophylls (CHEMONTID:0001410) 77293_00215 GLUCOSE 6-PHOSPHATE C6H13O9P 0.8135216 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 NBSCHQHZLSJFNQ-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -77293_00216 ATROPINE C17H23NO3 4.140224 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? RKUNBYITZUJHSG-PJPHBNEVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) 77293_00218 BAICALIN C21H18O11 5.171141 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 IKIIZLYTISPENI-UNJWAJPSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) 77293_00222 MANNOSE 6-PHOSPHATE C6H13O9P 0.8237685 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1 NBSCHQHZLSJFNQ-RWOPYEJCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) 77293_00223 GALACTOSE 1-PHOSPHATE C6H13O9P 0.8103786 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) 77293_00225 BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE C21H27N7O14P2(Beta-NAD) 2.126587 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BAWFJGJZGIEFAR-NNYOXOHSSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) 77293_00226 BETONICINE C7H13NO3 0.798804 C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 MUNWAHDYFVYIKH-RITPCOANSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00227 BILIRUBIN C33H36N4O6 10.51703 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- BPYKTIZUTYGOLE-IFADSCNNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) -77293_00228 BILIVERDIN C33H34N4O6 7.002555 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13?,27-14-,28-15- RCNSAJSGRJSBKK-LJMVIHTPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) 77293_00231 BIOTIN C10H16N2O3S 4.589065 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) 77293_00235 BUTYRYLCARNITINE C11H21NO4 3.889356 CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 QWYFHHGCZUCMBN-SECBINFHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) 77293_00237 CAFFEATE C9H8O4 4.551251 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) @@ -151,7 +143,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00309 D-GLUCURONO-6,3-LACTONE C6H8O6 0.8396229 [C@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)O[C@H]1O)O InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1 OGLCQHRZUSEXNB-WHDMSYDLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furofurans (CHEMONTID:0001816) Isosorbides (CHEMONTID:0001987) NA (NA) NA (NA) 77293_00310 DIAMINOPIMELATE C7H14N2O4 0.7690591 C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 GMKMEZVLHJARHF-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00311 DIDECANOYL-GLYCEROPHOSPHOCHOLINE C28H56NO8P 8.509256 CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1 MLKLDGSYMHFAOC-AREMUKBSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) -77293_00321 DIOSGENIN C27H42O3 10.20726 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 WQLVFSAGQJTQCK-VKROHFNGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) 77293_00326 ISTD_ L-LYSINE-D3.HCL C6H11D3N2O2 0.7671853 [2H][C@](CCCC([2H])([2H])N)(C(=O)O)N.Cl InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/i4D2,5D; BVHLGVCQOALMSV-FUVXPQFCSA-N doublet 77293_00327 D-RIBOSE 5-PHOSPHATE C5H11O8P 0.8119274 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 PPQRONHOSHZGFQ-LMVFSUKVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) 77293_00329 D-SYNEPHRINE C9H13NO2 0.9266385 CNC[C@@H](C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 YRCWQPVGYLYSOX-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) @@ -177,7 +168,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00358 GAMMA-GLUTAMYLPHENYLALANINE C14H18N2O5 3.652045 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 XHHOHZPNYFQJKL-QWRGUYRKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00362 GENISTIN C21H20O10 4.574294 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 ZCOLJUOHXJRHDI-CMWLGVBASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) 77293_00363 GIBBERELLIN A3 C19H22O6 5.046778 C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 IXORZMNAPKEEDV-OBDJNFEBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Gibberellins (CHEMONTID:0001767) C19-gibberellins (CHEMONTID:0002998) -77293_00365 GINKGOLIC ACID C22H34O3 10.32857 CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7- YXHVCZZLWZYHSA-FPLPWBNLSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) 77293_00369 GLUCONOLACTONE C6H10O6 0.8470622 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) 77293_00370 GLUCOSAMINATE C6H13NO6 0.7875124 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 UFYKDFXCZBTLOO-TXICZTDVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00371 GLUCOSAMINE 6-PHOSPHATE C6H14NO8P 0.7891006 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 XHMJOUIAFHJHBW-UKFBFLRUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) @@ -209,7 +199,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00426 INOSINE C10H12N4O5 3.373819 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) 77293_00427 INOSINE-MONOPHOSPHATE C10H13N4O8P 1.660342 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 GRSZFWQUAKGDAV-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) 77293_00429 ISOBUTYRYL-L-CARNITINE C11H21NO4 3.821004 CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1 LRCNOZRCYBNMEP-SECBINFHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) -77293_00431 ISOLEUCINE C6H13NO2 2.53406 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00432 ISOLIQUIRITIGENIN C15H12O4 6.469707 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ DXDRHHKMWQZJHT-FPYGCLRLSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) 77293_00433 ISOMALTOSE C12H22O11 0.7809463 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 DLRVVLDZNNYCBX-BTLHAWITSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) 77293_00436 ISOXANTHOHUMOL B C21H22O6 6.641988 CC1(CC(C2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)C InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ JMHUVLCRYBTWKZ-RMKNXTFCSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) @@ -307,13 +296,11 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00570 ISTD_LEUCINE-D10 C6H3D10NO2 2.403602 [2H][C@@](C(=O)O)(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2D3,3D2,4D,5D ROHFNLRQFUQHCH-ZWFPVXGPSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet 77293_00571 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE C21H26N6O15P2 2.016155 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 DGVSIBCCYUVRNA-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) 77293_00572 NICOTINAMIDE MONONUCLEOTIDE C11H15N2O8P 0.9591463 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 DAYLJWODMCOQEW-TURQNECASA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyridine nucleotides (CHEMONTID:0001297) Nicotinamide nucleotides (CHEMONTID:0001268) NA (NA) NA (NA) -77293_00574 NICOTINE C10H14N2 1.778975 CN1CCC[C@H]1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) 77293_00575 N-METHYLASPARTATE C5H9NO4 0.824876 CN[C@H](CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 HOKKHZGPKSLGJE-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00576 N-METHYLGLUTAMATE C6H11NO4 0.8630869 CN[C@@H](CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 XLBVNMSMFQMKEY-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00579 N-METYL-ALANINE C4H9NO2 0.8427115 C[C@@H](C(=O)O)NC InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 GDFAOVXKHJXLEI-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00582 NORADRENALINE C8H11NO3 0.8869361 C1=CC(=C(C=C1[C@H](CN)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 SFLSHLFXELFNJZ-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) 77293_00584 NORLEUCINE C6H13NO2 2.790682 CCCC[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 LRQKBLKVPFOOQJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00586 NORVALINE C5H11NO2 11.9644 CCC[C@H](C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 SNDPXSYFESPGGJ-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00587 NUTRIACHOLIC ACID C24H38O4 7.250443 C[C@@H](CCC(=O)O)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1 DXOCDBGWDZAYRQ-QPVZPPSOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) 77293_00588 O-ACETYLCARNITINE C9H17NO4 1.479806 CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) 77293_00589 OLEANOLIC ACID C30H48O3 8.900778 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-GTOFXWBISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) @@ -326,11 +313,9 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00605 PANTOTHENATE C9H17NO5 3.722098 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) 77293_00608 PETROSELINATE C18H34O2 10.04523 CCCCCCCCCCC/C=C\CCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- CNVZJPUDSLNTQU-SEYXRHQNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) 77293_00610 PHENYLACETYLGLUTAMINE C13H16N2O4 3.901307 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 JFLIEFSWGNOPJJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -77293_00612 PHENYLALANYLALANINE C12H16N2O3 2.168893 C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 MIDZLCFIAINOQN-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) 77293_00617 PHLORIDZIN C21H24O10 5.009577 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) 77293_00619 CHENODEOXYCHOLIC ACID GLYCINE CONJUGATE C26H43NO5 7.167463 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) doublet 77293_00622 GLYCOCHENODEOXYCHOLATE C26H43NO5 7.156512 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) doublet -77293_00623 PILOCARPINE C11H16N2O2 1.937517 CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 QCHFTSOMWOSFHM-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) 77293_00624 PIPECOLATE C6H11NO2 1.330223 C1CCN[C@@H](C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 HXEACLLIILLPRG-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00625 PIPERINE C17H19NO3 7.220081 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ MXXWOMGUGJBKIW-YPCIICBESA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) 77293_00627 PREGNENOLONE SULFATE C21H32O5S 7.256991 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1 DIJBBUIOWGGQOP-QGVNFLHTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) @@ -375,7 +360,6 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00720 THIOUREA CH4N2S 0.9424535 C(=S)(N)N InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) UMGDCJDMYOKAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioureas (CHEMONTID:0001209) NA (NA) NA (NA) NA (NA) 77293_00723 THYMIDINE C10H14N2O5 3.561793 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) 77293_00724 THYMIDINE-MONOPHOSPHATE C10H15N2O8P 2.733497 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) -77293_00727 THYROTROPIN RELEASING HORMONE C16H22N6O4 3.273604 C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 XNSAINXGIQZQOO-SRVKXCTJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) 77293_00728 THYROXINE C15H11I4NO4 6.619645 C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 XUIIKFGFIJCVMT-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00729 ISTD_ CREATININE-D3 C4H4D3N3O 0.8851056 [2H]C([2H])([2H])N1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i1D3 DDRJAANPRJIHGJ-FIBGUPNXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet 77293_00730 TRANS-CINNAMATE C9H8O2 6.448153 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) @@ -389,4 +373,3 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 77293_00750 VALINE C5H11NO2 1.209661 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 77293_00753 XANTHOSINE C10H12N4O6 3.45035 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 UBORTCNDUKBEOP-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) 77293_00754 XANTHOSINE-MONOPHOSPHATE C10H13N4O9P 1.871972 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 DCTLYFZHFGENCW-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) -77293_00756 METHIONINE C5H11NO2S 1.534938 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060)