labels int64 | smiles string | RDK string | ATOMPAIR string | MACCS string | AVALON string | ECFP4 string | CLUSTER_LABEL int64 |
|---|---|---|---|---|---|---|---|
1 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | [0,2,3,4,5,10,17,19,21,23,25,30,31,33,34,38,40,44,52,53,57,59,62,65,67,72,73,76,84,86,87,95,96,101,103,104,108,113,127,129,132,134,140,141,142,143,145,148,149,152,155,161,164,170,171,178,180,183,188,190,194,199,201,203,208,209,215,217,218,220,223,228,233,235,237,240,242,245,246,248,250,253,254,256,259,260,261,262,264,2... | 0,0,0,0,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [32,33,36,47,51,55,58,59,60,61,64,65,67,69,73,79,81,83,84,88,94,95,96,101,102,105,106,109,112,113,114,117,120,121,124,125,126,127,130,136,137,142,143,146,148,151,152,153,155,156,157,159,160,161,162,163,164,165] | [0,15,27,40,49,55,59,63,68,76,81,84,86,89,96,104,117,123,125,131,136,137,139,142,150,155,157,166,172,176,181,198,235,240,249,250,259,260,262,263,267,274,276,280,289,309,312,314,315,324,330,334,343,348,350,365,375,393,398,404,412,420,437,444,455,458,464,466,471,479,482,493,499,504,512,517,519,520,522,528,531,535,540,541... | [69,80,159,162,237,294,322,350,371,378,485,493,557,650,675,695,705,718,833,875,885,961,1057,1080,1097,1171,1238,1380,1452,1476,1501,1607,1669,1750,1855,1873] | 438 |
0 | CCN1C(=O)NC(c2ccccc2)C1=O | [4,5,8,10,14,16,18,29,30,32,36,43,44,47,51,57,59,68,69,71,73,76,79,90,95,98,99,102,103,105,112,119,121,122,123,126,136,138,139,140,141,146,150,151,152,156,157,158,159,161,162,166,170,182,186,189,194,201,202,204,207,209,214,217,218,219,226,232,233,234,235,239,245,246,247,254,257,258,259,261,265,272,275,277,283,294,304,3... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,... | [37,62,75,77,79,83,85,89,90,91,92,95,96,97,100,106,110,114,117,120,121,122,127,136,137,142,143,148,150,151,153,154,155,156,158,159,160,161,162,163,164,165] | [15,23,36,59,60,81,86,95,96,100,104,117,121,125,129,151,157,199,210,223,224,245,250,260,276,281,293,322,325,343,345,407,444,464,503,504,556,569,576,579,581,584,592,658,671,708,734,737,763,807,816,821,853,863,866,868,901,914,915,970,1005,1039,1040,1047,1053,1062,1074,1075,1092,1093,1100,1108,1113,1132,1135,1136,1137,115... | [5,25,27,34,80,294,301,314,389,588,608,650,926,935,954,969,1019,1057,1088,1114,1176,1199,1279,1380,1574,1663,1750,1873] | -1 |
0 | CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C | [11,13,15,16,17,20,22,23,27,35,42,47,50,64,73,74,76,80,83,90,96,103,106,112,123,128,129,143,149,150,152,155,161,166,168,171,173,174,180,185,186,190,191,194,197,202,205,206,208,219,220,223,233,235,238,252,253,254,256,258,263,267,276,281,283,291,294,302,305,306,309,310,317,321,323,325,330,333,334,336,337,339,340,351,353,... | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [79,85,86,90,91,92,95,100,108,110,111,114,115,116,117,118,122,128,129,133,135,138,141,142,144,147,148,149,150,151,153,154,155,156,158,160,161,162,163,164,165] | [23,41,60,69,86,100,104,117,125,199,210,224,235,259,274,281,297,322,323,324,325,328,343,345,375,407,444,449,464,475,553,556,579,586,670,702,708,714,725,734,756,810,853,863,866,874,901,998,1005,1024,1033,1039,1040,1074,1100,1108,1112,1135,1136,1137,1177,1289,1308,1317,1327,1336,1358,1364,1442,1445,1460,1475,1479,1510,15... | [1,80,294,305,381,490,552,573,597,639,650,794,807,881,882,932,1039,1057,1076,1088,1152,1380,1391,1485,1532,1544,1570,1722,1750,1761,1784,1816,1873,1917,1951,1999] | -1 |
0 | CC(O)(P(=O)(O)O)P(=O)(O)O | [2,12,22,37,41,46,51,62,69,84,94,109,115,133,138,167,168,208,209,220,253,260,263,270,283,293,317,323,331,349,358,392,401,405,411,420,460,467,476,533,562,571,577,602,605,610,615,633,655,662,664,668,669,675,693,729,742,748,757,776,782,797,806,810,821,831,834,854,861,866,876,877,881,893,911,916,919,924,972,989,997,1005,10... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [29,43,48,53,54,69,72,89,102,106,112,124,130,131,136,139,140,146,148,157,159,160,164] | [6,30,72,96,111,117,125,153,154,155,171,250,253,259,262,273,304,311,334,348,370,382,429,444,445,502,508,534,538,579,592,607,623,679,698,724,734,742,743,752,775,788,789,841,872,901,907,944,946,988,1005,1007,1054,1062,1063,1072,1073,1075,1082,1126,1143,1145,1154,1171,1174,1188,1236,1246,1249,1275,1281,1315,1319,1336,1364... | [114,149,156,192,392,486,650,807,1057,1838,1857,1898,1908] | -1 |
0 | CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C | [14,34,38,55,56,66,88,96,148,156,173,185,198,229,235,245,288,315,317,330,331,343,378,388,480,486,491,508,534,540,551,562,568,578,610,622,632,633,651,653,678,704,709,710,712,747,803,804,807,808,852,865,875,901,911,922,940,960,963,967,969,973,1007,1060,1067,1076,1083,1086,1118,1129,1132,1183,1190,1221,1222,1225,1233,1246... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [66,74,102,112,115,116,118,124,126,130,132,140,141,146,147,149,152,155,157,159,160,164] | [34,58,114,115,273,274,275,323,324,441,466,488,492,508,579,713,724,734,790,812,939,1021,1045,1083,1145,1153,1169,1173,1206,1255,1270,1303,1315,1360,1469,1474,1485,1487,1662,1737,1827,1914,1926,1946,1990] | [80,99,114,195,392,695,711,1057,1116,1227,1308,1346,1859,1888] | -1 |
0 | O=S(=O)(Cl)c1ccccc1 | [30,61,64,68,74,100,103,119,152,155,161,165,173,179,181,190,194,195,236,244,245,272,275,294,306,311,330,341,344,363,384,417,445,482,486,490,516,531,550,557,578,585,595,649,660,678,694,695,704,712,748,792,800,805,808,824,825,842,850,862,885,886,907,914,924,958,960,963,964,981,991,996,1002,1007,1026,1059,1069,1087,1088,1... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [31,51,55,58,59,60,61,64,67,73,81,88,102,103,106,107,112,124,130,134,136,148,159,162,163,164,165] | [89,93,166,172,259,281,305,314,343,368,435,464,535,543,579,612,649,719,721,740,762,847,853,863,864,921,1025,1068,1082,1089,1103,1115,1123,1129,1132,1277,1291,1310,1317,1334,1346,1360,1369,1407,1417,1479,1495,1517,1595,1604,1636,1674,1693,1694,1717,1833,1839,1841,1878,1992,2028] | [137,170,319,350,378,389,575,650,1088,1199,1380,1476,1683,1735,1750,1873] | -1 |
0 | O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | [0,6,11,13,27,33,36,40,51,52,55,57,61,62,67,68,72,80,93,103,105,106,141,150,153,155,161,163,166,170,176,179,183,184,185,186,194,195,196,197,202,208,217,219,235,243,244,246,247,250,252,254,255,259,261,269,279,284,286,289,294,301,309,310,311,315,325,326,328,330,339,340,342,345,355,363,364,370,380,389,392,400,414,415,423,... | 0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,1,0,0,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,... | [27,87,104,107,113,123,125,126,127,131,132,134,139,140,143,144,145,146,150,152,154,155,157,159,162,163,164,165] | [96,157,172,202,281,286,329,334,338,343,365,444,455,456,464,505,579,592,665,708,734,766,778,800,853,863,868,869,876,980,1004,1013,1040,1120,1125,1145,1166,1191,1225,1231,1236,1238,1283,1291,1317,1364,1380,1402,1463,1466,1479,1502,1526,1541,1543,1554,1570,1605,1632,1652,1664,1674,1693,1734,1748,1785,1812,1841,1845,1866,... | [80,322,325,333,389,473,582,650,661,684,695,718,731,807,875,914,947,1024,1230,1314,1370,1380,1408,1475,1602,1607,1617,1737,1750,1754,1763,1873,1917,1960] | -1 |
0 | OC[C@H](O)[C@@H](O)[C@H](O)CO | [14,20,24,56,76,91,148,198,225,229,271,277,312,316,372,393,444,491,502,535,545,562,568,631,709,731,747,764,799,819,821,856,875,882,935,956,1067,1116,1118,1129,1149,1158,1160,1183,1214,1233,1246,1266,1308,1339,1391,1460,1487,1519,1686,1728,1772,1778,1811,1813,1817,1869,1906,1927,1968,2014,2036] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164] | [30,84,114,314,323,334,342,348,479,490,502,534,579,592,731,734,926,959,990,998,1005,1063,1145,1236,1246,1578,1734,1737,1909,1995] | [1,62,80,222,227,482,657,807,829,831,888] | -1 |
0 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | [0,1,2,4,5,6,8,10,11,12,14,15,16,18,20,21,22,23,24,26,27,28,29,30,32,33,35,36,37,40,43,44,45,46,47,50,53,54,55,56,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,75,76,77,78,81,82,83,84,85,86,87,90,91,95,96,97,98,99,100,101,102,103,104,106,108,109,110,112,115,116,117,118,119,121,122,123,124,125,126,127,128,131,132,133,134... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,3,2,1,2,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,2,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,3,0,0,2,0,0,0,0,5,2,0,0,0,0,0,0,0,0,1,0,0,0,4,1,2,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,... | [29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165] | [0,4,15,23,27,28,30,36,41,49,59,60,62,63,72,73,81,83,84,85,86,89,93,94,95,96,109,114,117,118,121,125,127,132,133,145,147,155,156,157,171,181,186,190,198,199,202,205,213,221,222,228,232,244,245,251,259,260,263,265,271,274,276,292,305,308,311,312,314,316,319,323,324,325,333,334,336,342,343,348,351,356,359,380,384,394,398... | [52,75,80,140,165,192,194,209,299,309,350,356,378,454,463,486,489,537,563,577,598,610,650,656,695,715,807,863,932,935,962,980,1003,1019,1020,1033,1088,1095,1099,1136,1171,1174,1176,1253,1257,1380,1385,1452,1457,1459,1487,1528,1543,1572,1598,1641,1686,1696,1716,1724,1727,1732,1745,1750,1761,1772,1810,1838,1844,1873,1878... | -1 |
0 | CC(C)COC(=O)C(C)C | [2,97,121,173,234,253,261,286,308,336,362,431,460,562,679,698,700,709,717,743,766,771,812,838,855,859,902,911,913,929,930,952,969,978,993,999,1046,1051,1059,1075,1118,1153,1183,1209,1224,1233,1298,1308,1339,1374,1391,1405,1408,1418,1499,1568,1647,1679,1683,1728,1755,1772,1776,1804,1813,1833,1907,1941,1956,1960,1996,200... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [74,108,109,115,123,126,141,149,153,154,155,157,159,160,164] | [15,69,154,235,274,323,375,441,479,510,579,638,707,790,926,1145,1159,1358,1364,1460,1485,1546,1557,1652,1689,1881,1926] | [1,80,118,147,254,283,401,546,579,582,650,695,807,1057,1349,1847,1917] | -1 |
0 | C=C(C)C(=O)OCCOC(=O)C(=C)C | [2,5,48,63,97,99,121,147,153,193,253,286,300,308,314,326,336,348,373,412,419,431,444,451,475,544,558,562,583,598,614,654,679,689,698,709,760,766,779,802,818,900,922,925,929,930,952,953,978,993,1072,1075,1080,1105,1106,1118,1143,1153,1183,1194,1217,1224,1233,1258,1298,1308,1316,1339,1374,1388,1392,1418,1424,1455,1458,14... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,... | [34,50,72,76,99,108,109,118,123,126,132,136,138,140,146,147,149,153,154,155,157,159,160,164] | [15,114,148,154,181,235,275,323,375,479,493,502,547,579,617,676,707,734,790,960,1145,1213,1351,1358,1364,1460,1485,1546,1594,1652,1794,1926] | [13,80,147,156,650,695,807,1017,1022,1057,1243,1366,1464,1521,1609,1866,1917] | -1 |
0 | Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2 | [18,43,44,65,78,91,96,112,132,146,166,180,190,202,222,245,278,296,308,323,354,355,364,370,407,412,446,455,479,497,529,548,563,577,583,584,586,591,641,656,707,714,719,741,758,760,771,788,820,836,884,888,894,902,921,929,948,961,962,966,977,989,991,1018,1020,1068,1080,1087,1101,1105,1131,1139,1154,1156,1157,1166,1177,1185... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,... | [28,30,49,75,77,80,85,86,98,99,100,101,103,105,112,120,121,122,128,134,137,138,142,145,148,153,155,158,161,163,165] | [7,16,22,36,93,103,110,170,181,205,213,224,225,232,252,293,318,319,339,356,379,383,407,449,494,508,579,637,649,658,671,757,768,776,784,788,790,807,816,855,866,914,921,923,926,951,960,979,1008,1020,1042,1074,1086,1115,1136,1150,1205,1212,1238,1270,1277,1302,1311,1324,1327,1340,1347,1442,1461,1496,1500,1570,1583,1652,166... | [80,385,457,694,916,926,935,1038,1071,1091,1356,1479,1522,1535,1542,1573,1599,1683,1864,1931,1965] | -1 |
0 | O=C([O-])Cc1cccc2ccccc12 | [25,33,34,55,61,99,103,105,120,135,161,181,193,194,195,227,235,253,254,261,274,278,281,294,301,306,315,320,330,331,339,340,342,346,400,403,441,453,464,498,503,508,519,536,540,542,560,562,603,612,627,638,655,661,662,689,693,694,704,707,714,719,732,733,738,744,750,766,767,775,778,779,781,784,792,799,812,824,826,830,842,8... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [49,101,105,123,125,132,145,154,155,157,159,162,163,164,165] | [59,281,343,455,464,553,579,702,708,734,766,800,832,863,917,952,1014,1040,1145,1191,1227,1238,1314,1317,1339,1364,1395,1407,1577,1652,1674,1693,1793,1841,1936,1953,2046] | [80,284,325,459,649,650,715,785,807,1039,1087,1088,1104,1199,1226,1349,1357,1380,1573,1597,1750,1855,1873,1881,1917] | -1 |
0 | CCCCCCCCCCOCC(O)CN | [5,56,97,101,112,121,144,148,198,229,249,271,286,308,336,349,386,402,412,419,436,442,444,487,500,513,525,537,558,562,568,585,621,626,709,765,773,781,803,859,875,902,922,1035,1039,1105,1118,1121,1166,1183,1186,1233,1246,1292,1298,1303,1308,1339,1363,1372,1391,1418,1463,1499,1514,1546,1551,1583,1605,1615,1728,1744,1772,1... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,... | [54,72,82,84,86,90,91,95,97,100,104,108,109,114,115,116,118,126,128,129,131,132,138,139,147,151,152,153,155,157,158,159,160,161,164] | [23,38,49,86,114,125,274,323,324,334,340,342,345,407,454,479,490,502,569,579,731,734,866,926,964,998,1005,1083,1092,1137,1145,1205,1244,1246,1289,1399,1460,1715,1734,1737,1798,1831,1954,1995] | [1,13,74,80,118,227,294,411,496,591,695,794,807,870,981,1057,1143,1171,1249,1325,1444,1909,1911,1992,2038] | -1 |
0 | CCN(CC)C(=O)c1cccnc1 | [0,1,5,10,11,16,25,26,27,34,39,42,51,55,60,61,70,85,91,95,98,103,104,109,112,122,123,124,126,134,139,150,157,160,161,166,174,178,192,194,202,204,205,214,225,234,235,246,248,249,253,254,262,268,273,285,293,294,298,305,319,326,330,344,350,353,357,372,382,390,412,413,429,440,441,453,462,465,472,477,513,532,544,552,560,561... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,... | [65,80,85,86,92,97,98,100,110,114,116,117,121,122,137,138,142,148,149,153,154,155,156,158,160,161,162,163,164,165] | [15,81,104,156,219,251,274,305,319,324,328,336,343,464,528,579,592,636,657,708,734,738,763,816,847,853,863,866,882,969,987,1004,1028,1047,1074,1108,1124,1136,1244,1313,1317,1327,1346,1358,1364,1374,1375,1423,1475,1510,1570,1573,1594,1652,1674,1689,1693,1708,1712,1817,1835,1841,1998,2024,2025] | [80,192,294,364,378,437,650,807,828,881,932,978,1008,1043,1057,1088,1221,1380,1385,1535,1586,1603,1750,1866,1873,1917,1962,1985] | -1 |
0 | O=C(O)[C@H](O)c1ccccc1 | [1,8,23,62,83,91,93,103,105,148,151,161,192,194,195,212,215,222,235,254,261,277,285,293,294,301,312,313,315,328,330,331,333,339,340,342,357,366,400,402,407,441,444,453,464,492,508,519,525,536,540,552,562,575,587,588,612,622,638,655,656,661,662,689,704,733,739,744,762,765,766,767,792,812,814,824,826,830,842,854,855,898,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,... | [54,72,123,131,139,146,152,154,157,159,162,163,164,165] | [6,85,155,202,250,281,329,334,343,444,464,479,490,502,538,579,592,689,708,729,766,853,863,926,1005,1145,1166,1236,1240,1250,1281,1317,1364,1479,1509,1557,1652,1674,1693,1734,1737,1841,1866,1948,1995] | [1,227,344,367,389,650,807,1064,1088,1199,1365,1380,1581,1750,1844,1873,1917,1987] | -1 |
1 | Nc1ccc(/N=N/c2ccccc2)cc1 | [23,37,63,92,103,113,153,160,161,194,252,276,281,294,330,346,381,456,460,462,517,528,529,546,556,567,573,600,647,651,661,684,708,719,730,745,759,772,785,786,788,792,798,842,866,884,885,921,928,934,954,991,1026,1051,1115,1159,1167,1188,1193,1229,1264,1267,1270,1279,1281,1287,1295,1315,1343,1382,1395,1416,1430,1432,1442,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,4,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,... | [52,84,94,119,124,125,133,135,142,145,151,156,158,161,162,163,165] | [41,49,60,117,125,190,199,308,343,455,456,464,579,586,756,778,810,853,863,895,1015,1033,1039,1049,1059,1114,1127,1191,1238,1244,1317,1330,1434,1442,1479,1612,1674,1689,1693,1695,1841,1969] | [202,389,725,888,931,1086,1088,1168,1171,1199,1380,1457,1583,1680,1750,1804,1854,1873] | 659 |
1 | CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | [1,5,10,13,14,15,20,27,31,33,35,41,47,50,51,52,54,58,59,62,65,68,69,71,72,73,74,81,83,84,86,87,90,96,98,101,102,103,104,105,112,115,116,117,122,123,139,140,148,151,157,159,161,163,166,168,169,170,175,182,184,185,188,189,192,194,198,200,204,206,216,222,225,227,230,234,235,238,241,244,246,248,253,255,256,258,259,260,262,... | 0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,... | [62,87,93,96,101,103,104,105,107,111,116,125,133,134,144,145,150,151,156,158,160,161,162,163,165] | [4,17,23,59,60,67,75,83,86,93,96,97,99,113,125,133,157,171,212,232,245,276,289,290,312,322,324,330,343,345,375,407,413,418,441,454,455,464,466,467,485,522,553,569,571,578,579,593,603,605,637,649,662,665,694,705,708,734,778,789,800,806,818,821,829,843,853,863,866,868,907,917,923,952,987,1040,1045,1047,1053,1092,1116,113... | [272,292,366,371,536,551,561,654,666,875,926,1019,1027,1057,1088,1119,1152,1199,1279,1292,1307,1380,1402,1430,1524,1554,1601,1683,1750,1803,1873,1906,2000] | 567 |
0 | CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 | [1,8,9,20,23,27,34,35,36,38,40,41,50,56,59,60,70,83,90,91,93,96,97,103,106,109,112,120,121,123,133,138,142,145,148,150,151,152,156,161,162,166,168,170,176,177,180,188,194,198,202,205,206,209,215,216,229,232,235,242,247,256,262,264,268,269,271,277,279,283,285,290,294,296,298,302,303,308,313,317,319,321,325,326,330,331,3... | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,... | [19,75,83,85,87,93,96,97,98,103,105,107,108,111,116,118,121,122,123,126,127,128,129,132,134,137,143,145,147,148,152,154,156,157,158,159,160,161,162,163,164,165] | [4,15,19,44,59,70,76,80,81,83,85,93,97,109,114,117,129,157,245,261,266,290,319,322,323,324,325,349,358,375,399,407,418,440,460,464,479,488,512,579,584,635,637,649,662,707,708,713,729,734,763,800,806,816,829,847,853,858,863,866,868,894,899,914,921,933,952,964,990,998,1039,1040,1058,1074,1092,1097,1116,1136,1142,1145,118... | [1,119,145,216,338,352,561,650,695,807,838,875,926,935,1019,1050,1057,1071,1126,1145,1235,1292,1302,1325,1327,1380,1385,1683,1747,1858,1873,1910,1916,1917] | -1 |
0 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | [2,3,4,13,15,18,20,23,27,28,29,35,36,46,47,50,51,64,76,89,90,93,96,97,98,102,103,106,109,111,112,114,117,120,121,131,138,141,142,143,145,149,150,157,161,163,166,168,170,171,173,176,182,183,190,194,195,197,200,202,206,208,209,228,229,232,235,238,239,242,251,252,253,255,256,262,263,264,265,268,271,274,275,276,279,281,282... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [19,74,75,80,85,86,87,93,100,101,103,105,107,108,111,115,116,118,121,122,125,128,134,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165] | [15,59,81,93,96,117,118,195,199,224,259,261,274,290,323,324,325,343,358,407,413,455,460,464,484,501,553,557,566,579,593,635,638,649,652,665,679,708,713,734,756,778,800,806,809,810,812,816,829,863,866,868,874,894,914,952,954,973,987,1039,1040,1053,1058,1065,1074,1082,1092,1116,1136,1161,1170,1182,1188,1191,1227,1238,125... | [24,80,165,177,216,561,588,597,652,693,816,875,881,926,935,946,955,1057,1088,1101,1145,1163,1199,1211,1236,1295,1380,1470,1647,1665,1683,1708,1738,1750,1873,1911,1951,1980] | -1 |
0 | C#CCO | [173,519,562,603,1160,1183,1308,1339,1688,1728,1772,1777] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [17,82,109,139,153,155,157,164] | [154,274,334,479,490,579,589,1363,1546,1578,1734,1843,1988] | [80,222,550,674,807,915,974,1539,1688] | -1 |
0 | Nc1ccccc1S(=O)(=O)O | [15,29,30,44,59,64,68,74,103,105,109,119,120,121,152,155,161,165,166,181,190,194,195,236,243,244,246,252,253,271,272,275,276,294,299,301,304,305,308,311,316,330,341,344,345,350,352,363,381,398,405,417,421,429,435,486,487,514,516,521,522,531,542,546,556,557,566,573,575,578,595,625,647,648,649,651,660,678,683,694,696,704... | 0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,... | [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] | [41,49,60,89,91,117,125,166,172,199,259,262,269,281,308,314,334,342,343,358,368,369,393,407,420,444,464,482,490,520,535,575,579,586,595,612,658,729,751,756,789,792,810,847,853,863,864,876,921,944,1010,1025,1033,1039,1040,1068,1082,1103,1115,1123,1127,1129,1172,1236,1240,1244,1250,1291,1317,1319,1346,1369,1396,1405,1410... | [251,350,392,494,592,626,650,807,836,910,992,1088,1171,1191,1199,1380,1457,1476,1750,1873] | -1 |
0 | CC(O)CC(C)(C)O | [56,66,67,148,156,173,225,229,316,393,430,486,491,562,568,610,631,709,747,819,852,875,940,981,1067,1118,1183,1233,1246,1308,1339,1384,1405,1410,1420,1519,1674,1728,1772,1813,1817,1827,1906,1927,1965,1975,2015,2030] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [53,66,74,89,104,112,115,131,132,139,141,149,152,155,157,159,160,164] | [34,114,115,262,273,274,328,334,342,441,479,490,534,543,579,592,683,734,878,954,990,998,1007,1063,1083,1145,1236,1246,1310,1373,1411,1475,1712,1734,1737,1926] | [1,80,114,146,227,283,392,734,807,825,855,913,1057,1908,2030] | -1 |
0 | CC(C)(C)CC(C)(C)N | [3,57,85,92,112,148,156,173,225,256,610,709,748,781,875,939,940,958,971,975,1004,1052,1088,1105,1110,1113,1126,1128,1166,1169,1192,1205,1233,1300,1303,1308,1353,1359,1369,1390,1397,1405,1445,1569,1680,1689,1772,1813,1817,1827,1906,1927,2006,2047] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [66,74,84,104,111,112,115,141,149,151,155,156,158,160,161] | [49,86,115,125,274,322,328,345,407,441,543,579,734,901,944,998,1083,1105,1209,1222,1225,1244,1308,1411,1489,1715,1855,1910,1926,1945,1954] | [80,114,392,449,630,672,675,992,997,1057,1171,1706] | -1 |
0 | CC(=O)CC(C)C | [148,156,173,191,312,336,457,491,526,610,622,709,762,875,940,993,1075,1154,1224,1248,1280,1308,1405,1423,1459,1772,1813,1817,1827,1833,1907,1927] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [74,115,132,141,149,152,154,155,160,164] | [104,259,262,274,328,417,441,579,1358,1364,1475,1536,1712,1926,2046] | [1,80,115,149,283,650,807,1017,1057,1290,1536,1550,1847,1917] | -1 |
0 | CCCC(C)=O | [148,191,336,491,526,622,709,762,875,993,1075,1154,1224,1248,1308,1423,1772,1813,1817,1833,1907,1927] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [114,115,116,118,132,147,149,152,154,155,160,164] | [104,235,259,262,274,324,328,417,579,1358,1364,1475,1712,2046] | [80,294,382,650,768,794,807,1017,1057,1357,1550,1564,1917] | -1 |
1 | Nc1nc2ccccc2[nH]1 | [0,5,34,50,54,57,65,66,69,77,96,101,103,104,140,142,145,147,155,161,164,170,171,175,183,194,204,209,246,258,285,294,298,305,324,330,366,370,371,383,386,406,429,470,501,509,522,528,534,561,562,564,570,629,632,633,640,674,682,684,713,717,742,747,749,759,779,780,786,792,799,808,813,827,838,841,842,853,854,858,861,866,870,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [25,43,65,77,79,83,84,96,101,105,106,120,121,125,131,133,135,137,142,151,156,158,161,162,163,165] | [0,15,24,27,41,49,59,60,63,81,96,117,124,125,155,171,181,198,199,212,230,243,251,260,263,265,274,308,312,343,345,398,407,412,420,444,445,448,455,456,464,467,471,479,493,509,519,522,528,541,553,560,571,579,582,586,589,600,617,655,657,664,665,671,672,694,702,756,778,800,809,810,812,816,853,863,870,876,878,883,893,898,902... | [119,289,334,343,378,535,697,992,1088,1097,1114,1171,1199,1321,1380,1457,1745,1750,1783,1855,1873] | 524 |
1 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | [8,16,20,26,40,48,52,56,71,95,96,103,127,133,139,160,161,168,170,177,188,192,194,198,208,234,247,251,252,256,262,268,272,281,293,294,295,302,327,330,375,376,391,398,416,422,423,429,431,432,457,461,462,463,464,466,471,474,498,501,505,506,518,520,550,565,580,588,602,608,620,635,642,648,702,703,749,761,781,784,786,792,799... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0... | [87,103,107,113,127,134,139,143,144,150,152,157,162,163,164,165] | [1,93,97,113,129,152,157,171,286,329,334,340,365,418,421,456,464,478,557,574,579,634,649,778,786,806,829,853,863,876,1040,1116,1130,1167,1225,1277,1428,1455,1466,1479,1502,1587,1656,1672,1730,1744,1825,1841,1845,1863,1894,1924,1952] | [202,561,807,1011,1380,1598,1602,1683,1879,2018] | 531 |
0 | c1ccc(-c2ccccc2)cc1 | [1,27,103,120,135,161,188,193,194,202,231,286,294,330,347,360,411,438,451,492,501,521,542,549,560,608,612,734,736,740,748,776,790,792,842,857,899,905,907,935,1000,1026,1044,1108,1127,1241,1265,1272,1287,1292,1345,1424,1533,1676,1686,1727,1757,1773,1784,1788,1845,1861,1884,1889,1907,1944,1950,1994,2007,2015,2019,2038] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [62,125,145,162,163,165] | [51,80,343,455,464,708,818,853,863,1238,1317,1479,1674,1693,1699,1760,1841] | [389,736,1088,1160,1199,1380,1750,1873,1964] | -1 |
1 | CNC(=O)Nc1ccc(Cl)c(Cl)c1 | [13,20,22,36,43,47,64,67,71,76,83,85,91,96,103,108,141,145,157,161,166,168,170,173,180,188,192,194,195,197,201,210,221,222,223,228,235,240,241,252,256,262,263,265,268,275,276,293,294,302,330,334,346,361,381,384,398,404,411,412,419,423,441,442,449,452,462,463,474,475,485,498,507,510,520,533,546,556,573,580,597,620,633,6... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,... | [37,43,77,87,93,103,106,107,110,117,131,133,134,135,142,144,150,151,154,156,158,160,161,162,163,164,165] | [15,60,93,97,113,117,125,151,154,171,199,281,290,343,345,375,407,418,444,454,456,464,484,519,528,556,569,574,579,586,649,658,756,778,806,810,829,853,863,914,915,979,1033,1039,1040,1062,1112,1116,1130,1142,1176,1223,1277,1317,1364,1378,1397,1442,1479,1546,1570,1674,1689,1693,1717,1730,1744,1750,1787,1835,1841,1863,1936,... | [184,191,345,366,561,650,666,807,843,875,1057,1152,1196,1380,1402,1430,1554,1581,1606,1683,1750,1816,1873,1917,1989,1990] | 708 |
0 | CC(=O)Nc1ccc(C)c(Cl)c1 | [20,24,31,36,47,50,64,76,83,84,96,103,112,125,145,150,157,161,168,170,173,186,194,195,197,216,220,223,235,236,252,253,256,262,263,265,268,276,294,297,302,330,334,351,361,381,398,411,423,431,436,441,442,445,449,462,463,469,492,498,501,507,513,520,525,530,532,539,546,553,556,558,573,574,575,580,587,597,602,620,623,633,63... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [87,92,103,107,110,117,133,134,135,144,149,150,151,154,156,158,160,161,162,163,164,165] | [26,60,86,93,113,117,125,199,262,274,281,290,324,343,375,444,464,484,556,574,579,586,592,649,708,734,756,778,806,810,829,853,863,874,1033,1039,1040,1108,1116,1128,1142,1223,1242,1277,1317,1364,1397,1412,1442,1460,1475,1479,1496,1674,1689,1693,1730,1744,1804,1835,1841,1936,2027,2039,2046] | [184,191,245,366,530,531,561,650,807,843,849,875,1017,1057,1152,1380,1391,1480,1581,1683,1691,1722,1750,1816,1873,1917] | -1 |
0 | CCCCNC(=S)NCCCC | [21,27,42,43,44,112,128,166,268,391,412,420,529,545,591,641,709,719,755,781,784,875,962,975,1080,1092,1105,1115,1128,1133,1135,1139,1166,1192,1204,1217,1233,1300,1303,1308,1353,1434,1452,1462,1470,1558,1562,1571,1582,1583,1633,1655,1722,1725,1726,1730,1762,1772,1813,1816,1900,1914,1923,1927,1931,1935,1952,1964,1982,200... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [43,47,73,77,81,82,88,90,91,100,104,106,111,114,115,116,118,128,131,138,142,147,149,151,153,155,156,158,160,161] | [15,60,62,86,100,117,123,125,195,274,287,323,324,345,407,444,454,569,579,658,734,812,866,901,914,998,1062,1254,1289,1291,1308,1495,1589,1594,1625,1696,1717,1759,1831,1839,1842,1910] | [80,97,110,197,294,591,667,794,807,895,966,1015,1057,1152,1436,1876,1911] | -1 |
0 | CCCCNC(=O)NCCCC | [27,29,42,43,44,112,121,122,166,190,208,268,275,366,412,420,452,462,529,544,562,709,719,755,760,781,802,840,875,962,975,997,1018,1040,1066,1075,1080,1092,1105,1128,1135,1139,1141,1146,1147,1166,1192,1217,1229,1233,1300,1303,1308,1317,1348,1353,1456,1495,1582,1655,1722,1747,1762,1772,1813,1896,1907,1923,1927,1952,1982,2... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [37,43,77,82,90,91,100,104,106,110,111,114,115,116,117,118,128,131,138,142,147,149,151,153,154,155,156,158,160,161,164] | [15,60,86,100,117,125,151,274,323,324,345,407,444,454,556,569,579,658,734,866,901,914,915,998,1062,1177,1289,1308,1358,1364,1378,1589,1594,1717,1831,1835,1910] | [80,197,294,425,501,591,650,667,794,807,895,1057,1152,1876,1911,1917,1989] | -1 |
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