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 |
0 | CC(C)N(c1ccccc1)C(C)C | [5,36,50,64,76,77,103,112,116,136,140,150,161,166,173,194,197,218,235,250,252,253,276,290,293,294,302,309,314,330,341,351,357,361,363,381,386,411,412,440,443,449,452,461,513,546,553,556,573,575,602,605,619,628,639,647,651,653,674,681,697,709,723,728,734,735,754,775,777,786,792,798,808,809,811,824,842,855,856,879,893,91... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [74,85,122,133,135,141,148,149,156,158,160,161,162,163,165] | [15,117,118,322,328,343,464,579,734,756,810,853,863,866,973,1074,1136,1188,1317,1327,1361,1442,1460,1475,1479,1510,1531,1674,1693,1841,1926,2012] | [1,262,283,288,389,794,851,881,1057,1088,1096,1199,1380,1476,1726,1750,1873] | -1 |
0 | CCc1cccc(C)c1 | [22,103,129,143,151,161,175,194,235,258,294,323,330,411,441,446,464,508,536,540,541,548,601,661,667,678,704,744,767,784,792,795,812,818,824,826,830,842,854,855,859,898,915,930,977,986,1013,1026,1060,1064,1095,1123,1219,1243,1251,1261,1271,1287,1308,1333,1338,1344,1384,1456,1469,1470,1519,1545,1553,1577,1649,1674,1699,1... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [108,114,149,155,160,162,163,165] | [274,324,343,375,464,579,708,853,863,1317,1460,1475,1479,1674,1689,1693,1841,1936] | [80,145,294,835,875,1013,1039,1055,1057,1066,1088,1368,1380,1722,1750,1754,1799,1823,1873] | -1 |
0 | CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1 | [13,21,35,37,51,52,61,81,103,128,141,148,149,156,161,170,173,194,198,208,221,233,266,285,294,322,330,337,352,358,359,364,375,386,387,392,394,396,397,398,411,416,417,425,461,462,470,471,474,491,493,518,529,548,550,553,559,560,562,566,568,578,602,608,610,621,626,630,647,648,650,655,669,676,705,709,722,765,767,769,770,773... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,0,0,0,0,2,0,6,0,0,0,0,0,0,4,8,0,0,0,0,0,0,0,0,0,4,0,0,... | [29,48,74,102,106,108,109,113,115,116,118,124,126,127,128,129,130,132,138,141,143,146,147,148,149,152,153,155,157,159,160,162,163,164,165] | [114,125,157,274,323,324,343,365,380,441,462,464,479,579,601,698,724,734,766,852,853,863,872,946,998,1008,1054,1057,1126,1145,1317,1392,1460,1466,1479,1502,1526,1570,1580,1662,1666,1674,1693,1749,1782,1794,1841,1926,1950,1979] | [1,5,13,45,80,283,322,389,406,481,562,566,695,739,815,825,844,860,1057,1088,1143,1199,1249,1283,1380,1494,1750,1847,1860,1873,1911] | -1 |
0 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO | [2,5,12,15,24,30,56,59,61,96,97,101,121,126,140,148,156,191,198,222,229,253,286,300,303,308,316,317,326,336,349,361,366,370,385,391,412,428,431,435,444,500,501,505,510,513,537,542,558,562,568,596,617,618,621,625,626,631,679,689,694,698,709,730,765,766,767,773,795,799,803,804,859,870,875,902,922,929,930,952,978,993,1010... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,4,1,0,0,0,0,1,4,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [53,72,82,89,90,99,108,109,114,115,116,118,123,126,128,129,131,132,138,139,140,146,147,152,153,154,155,157,159,160,164] | [114,181,235,259,274,323,324,334,342,479,490,502,534,579,592,707,731,734,901,926,998,1005,1042,1063,1145,1236,1246,1358,1364,1460,1536,1578,1594,1610,1652,1734,1737,1794,1995,2041,2046] | [1,69,80,125,222,294,401,482,591,650,694,695,775,794,807,1057,1143,1267,1356,1386,1399,1440,1441,1444,1551,1564,1584,1619,1755,1911,1917] | -1 |
0 | CCCCCCCCCCC=CC1CC(=O)OC1=O | [2,9,11,15,21,24,36,61,65,80,87,96,97,100,118,121,126,138,139,148,154,156,173,189,191,200,201,236,245,253,255,257,273,286,308,312,317,319,321,334,336,339,355,359,361,362,369,393,395,397,418,431,432,443,460,468,476,494,500,501,505,510,515,528,531,533,562,568,581,605,617,618,621,639,679,694,698,705,709,717,732,746,747,75... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,... | [57,83,89,96,99,108,114,115,116,118,123,127,128,129,132,136,137,143,146,147,150,154,155,157,159,160,164,165] | [4,15,59,72,73,81,85,114,117,132,157,181,235,274,316,323,324,339,373,441,504,510,579,584,638,662,707,734,763,816,843,849,868,894,904,907,926,951,968,983,990,1039,1041,1042,1145,1159,1188,1270,1273,1275,1309,1310,1324,1351,1358,1364,1409,1460,1536,1557,1570,1575,1594,1630,1652,1663,1679,1756,1794,1817,1869,1881,1908,191... | [80,178,231,294,314,398,401,591,614,621,650,656,694,747,775,794,926,941,970,1019,1057,1143,1228,1356,1371,1380,1440,1444,1810,1846,1911] | -1 |
0 | CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | [0,1,2,3,10,13,16,18,20,21,23,25,26,27,29,30,31,32,33,35,39,40,41,45,46,47,51,52,55,59,61,70,71,73,75,78,79,80,83,89,91,93,96,97,98,101,103,106,107,109,110,114,115,118,122,123,125,127,128,135,139,141,142,146,147,149,150,152,153,156,158,161,168,170,175,176,177,178,184,185,190,191,194,195,196,197,208,209,214,216,217,218,... | 0,1,0,0,4,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,5,6,1,0,0,0,0,0,0,0,0,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,4,6,0,1,0,0,0,0,0,0,2,0,0,4,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,1,1,... | [24,32,33,42,49,51,55,56,58,60,61,63,67,69,70,71,73,80,87,88,89,92,93,94,97,102,103,106,107,110,112,113,117,119,122,124,125,126,127,130,133,134,135,136,140,142,143,144,145,146,148,150,151,152,154,156,157,158,159,160,161,162,163,164,165] | [0,50,55,57,58,60,78,79,83,86,93,96,104,113,117,125,150,157,166,176,198,224,226,234,259,262,269,276,283,289,290,314,315,328,334,338,343,350,365,383,389,421,441,444,455,464,478,486,488,499,504,520,547,553,556,559,564,577,579,592,600,612,618,636,642,649,662,665,698,702,708,729,751,756,763,773,778,786,793,805,806,810,829,... | [45,94,114,240,307,322,329,350,354,366,375,379,409,486,561,650,673,692,695,715,716,718,753,807,809,838,875,1020,1057,1110,1150,1152,1195,1260,1331,1348,1370,1380,1417,1453,1476,1522,1617,1665,1683,1750,1873,1917,1928,1963,1970,1991] | -1 |
0 | CCOP(=S)(CC)Sc1ccccc1 | [0,2,4,7,17,23,38,47,57,60,74,81,97,103,106,111,129,138,150,161,163,171,181,190,194,195,198,200,204,205,210,212,227,232,236,240,244,254,256,280,294,299,311,318,324,328,330,331,334,344,346,355,356,363,364,367,375,391,393,399,407,409,417,425,432,446,447,450,458,461,472,480,487,490,502,508,510,514,516,524,527,528,529,530,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [29,59,64,67,73,81,88,102,106,108,109,112,114,124,126,129,130,132,138,148,149,153,155,157,160,162,163,164,165] | [0,59,112,131,139,254,281,287,343,378,384,441,450,458,462,464,479,494,535,537,546,566,579,608,610,616,649,666,674,698,724,734,752,766,790,817,841,852,853,863,872,889,944,946,965,997,998,1003,1027,1028,1054,1057,1059,1062,1068,1108,1115,1126,1134,1145,1171,1174,1177,1248,1249,1283,1291,1297,1315,1317,1342,1351,1362,1363... | [27,80,97,116,173,192,294,305,389,695,775,811,1006,1057,1088,1199,1203,1226,1238,1351,1380,1464,1716,1729,1750,1873] | -1 |
0 | CC/C=C\CCCCO | [24,59,96,148,198,308,348,361,500,501,505,562,568,617,694,698,709,804,870,875,1105,1118,1183,1194,1233,1246,1284,1299,1308,1339,1447,1465,1519,1546,1585,1635,1728,1772,1813,1817,1927,1968] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [82,90,91,99,104,108,109,114,118,128,129,132,139,147,153,155,157,160,164] | [114,181,274,323,324,334,342,479,490,579,731,734,998,1042,1145,1236,1460,1578,1734,1794,2041] | [80,222,294,401,473,541,694,749,775,807,1057,1130,1134,1356,1440,1454,1755,1911] | -1 |
1 | Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 | [23,25,27,34,36,44,52,61,65,70,77,89,91,93,95,97,101,103,110,115,140,145,148,150,161,162,167,168,170,173,180,182,188,190,192,194,205,208,209,215,222,227,234,235,242,244,247,252,261,269,276,277,278,281,284,285,294,307,308,313,314,318,326,327,330,331,341,356,362,367,369,381,385,390,403,406,407,409,418,437,441,443,455,457... | 0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,7,3,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,... | [84,97,101,105,113,123,125,126,127,133,135,143,144,145,150,151,152,154,156,157,158,159,161,162,163,164,165] | [23,41,49,59,60,85,117,125,157,199,224,281,308,342,343,365,407,420,449,455,464,475,490,512,553,579,586,591,707,708,729,756,763,778,800,810,832,847,853,863,917,944,952,1014,1033,1039,1040,1092,1127,1156,1191,1227,1236,1238,1244,1250,1317,1339,1346,1364,1395,1402,1407,1410,1434,1442,1445,1450,1466,1479,1502,1550,1577,164... | [145,203,322,494,555,598,650,695,718,807,835,866,875,910,1087,1088,1171,1199,1380,1447,1457,1656,1729,1750,1752,1855,1873,1916,1917,1991] | 512 |
1 | C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | [0,5,6,7,8,9,11,18,19,20,23,25,27,29,33,34,35,37,44,45,52,53,55,61,62,65,70,71,72,76,77,81,82,83,87,88,90,91,93,94,96,99,100,101,103,104,105,107,109,112,114,116,117,118,121,122,123,124,126,127,133,136,137,138,141,142,145,147,148,150,151,152,155,156,159,161,162,166,168,170,171,172,173,174,175,176,180,184,187,191,192,194... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,1,0,... | [34,65,85,86,90,91,93,95,98,99,100,101,105,111,113,118,120,121,122,125,126,127,128,129,137,138,139,142,143,145,147,148,152,153,156,157,158,159,160,161,162,163,164,165] | [4,23,44,51,58,59,70,71,75,80,81,85,92,94,96,99,109,114,157,166,181,189,212,217,229,245,251,253,258,274,289,314,319,322,323,324,325,334,337,342,343,345,355,360,365,375,376,383,407,441,448,455,460,464,467,471,479,484,488,489,490,503,504,512,514,528,553,571,579,581,593,615,635,655,657,662,689,694,705,708,713,714,729,731,... | [1,60,115,191,227,237,322,378,584,585,593,595,629,638,694,695,718,739,781,787,807,841,875,926,935,940,961,1019,1022,1057,1097,1126,1238,1255,1292,1325,1357,1366,1380,1414,1425,1452,1480,1492,1536,1637,1645,1750,1765,1854,1866,1873,1876,1972] | 26 |
0 | CC(=O)CCC(C)=O | [148,191,210,245,303,336,491,526,554,622,709,762,803,875,993,1075,1154,1224,1248,1262,1308,1423,1443,1463,1474,1772,1813,1817,1833,1869,1899,1907,1927] | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [115,116,118,132,136,147,149,152,154,155,159,160,164] | [69,235,262,274,324,417,579,1358,1364,1689,2046] | [80,650,768,807,1017,1057,1331,1550,1564,1917] | -1 |
0 | N#CCCNCCC#N | [5,27,109,112,123,146,166,180,387,412,440,508,521,548,709,737,781,923,996,1105,1144,1158,1166,1228,1233,1300,1303,1308,1539,1653,1772,1809,1813,1888,1982,2047] | 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,... | [41,80,82,86,100,104,111,118,128,129,138,142,147,151,153,155,158,161] | [86,98,125,154,203,315,345,347,407,446,454,543,569,579,734,866,870,1044,2000] | [80,244,249,349,413,667,674,790,1004,1089,1152,1322,1384] | -1 |
0 | CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1 | [12,14,16,18,23,29,30,33,37,44,52,59,63,64,65,67,73,74,77,83,86,92,103,111,113,115,117,119,120,125,131,134,135,136,152,153,155,159,160,161,163,164,165,166,167,170,171,181,187,188,190,191,194,195,196,204,208,211,215,235,236,242,243,244,252,254,258,259,260,261,270,271,272,275,276,277,278,280,281,283,285,286,294,297,301,3... | 0,2,0,0,4,0,2,0,0,0,0,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,16,8,0,0,0,0,0,4,0,0,0,4,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,2,0,2,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,14,9,0,0,0,2,0,0,0,0,4,0,0,7,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,2,... | [39,40,48,49,51,52,55,58,59,60,61,64,67,73,81,88,94,99,102,106,109,112,113,114,119,124,125,126,127,130,133,135,136,138,140,142,143,144,145,146,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165] | [23,89,91,102,117,120,124,137,157,166,172,181,187,190,259,262,269,281,314,334,343,358,365,368,455,464,479,482,488,499,535,575,579,595,612,649,708,729,734,756,773,778,789,792,810,828,847,853,863,864,895,921,934,1008,1010,1022,1025,1040,1042,1049,1059,1068,1082,1087,1114,1115,1123,1129,1191,1230,1238,1248,1250,1291,1317,... | [69,80,102,140,202,237,294,322,350,376,392,650,674,694,695,715,718,725,827,835,875,931,961,1057,1097,1238,1268,1309,1380,1452,1476,1532,1583,1680,1750,1854,1873,2006] | -1 |
0 | O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1 | [1,9,10,15,17,23,25,28,29,30,32,33,34,37,40,44,47,49,50,51,52,53,57,59,60,61,63,64,65,66,68,70,73,74,76,81,83,91,92,93,94,98,102,103,105,108,109,113,116,119,120,121,123,127,129,132,136,137,139,140,146,150,152,153,155,160,161,165,166,170,171,173,179,181,183,187,189,190,194,195,197,201,203,208,209,214,218,220,222,223,232... | 0,2,0,0,4,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,1,0,0,0,1,1,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,18,11,0,0,0,0,0,0,0,0,0,3,0,0,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,3,0,1,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,16,9,0,0,1,0,0,0,0,0,5,0,0,8,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,3,4... | [39,40,48,49,51,52,55,58,59,60,61,64,67,73,81,88,92,94,95,97,101,102,105,106,110,112,113,117,119,124,125,127,130,131,133,135,136,139,140,142,143,144,145,146,148,150,151,152,154,156,157,158,159,161,162,163,164,165] | [23,47,59,60,63,86,89,91,117,120,125,157,166,172,187,190,194,199,259,262,269,276,281,286,312,314,327,329,334,338,342,343,351,358,365,368,369,389,393,407,421,444,455,464,465,482,490,499,519,520,535,556,574,575,579,586,595,600,612,630,636,658,677,684,694,708,729,756,763,773,778,789,792,800,806,810,832,847,853,863,864,876... | [140,184,191,192,202,319,350,389,392,486,618,650,715,725,807,823,827,843,875,931,957,1088,1152,1199,1309,1357,1380,1385,1415,1476,1497,1538,1549,1583,1602,1665,1680,1733,1750,1795,1816,1854,1855,1873,1917,1965,1978,1985] | -1 |
0 | CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | [4,8,10,11,12,16,18,21,23,27,35,37,39,41,42,46,47,48,50,51,53,56,57,58,62,67,68,73,74,76,79,82,87,89,90,91,93,97,98,99,101,102,103,104,105,109,112,120,121,122,123,126,127,128,130,136,137,139,140,142,143,150,157,158,159,161,165,166,167,170,171,174,178,180,181,182,183,184,190,191,192,194,195,196,199,202,203,204,205,208,2... | 0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,5,0,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,... | [19,36,59,62,64,75,79,81,85,86,88,93,98,100,101,105,111,115,116,118,120,121,122,125,128,129,133,137,138,142,144,145,147,148,149,153,156,158,160,161,162,163,165] | [23,59,81,96,124,130,137,177,194,211,227,258,259,260,261,274,286,309,319,322,324,325,328,343,350,358,375,384,407,413,418,448,455,460,464,482,503,509,535,553,566,579,581,600,606,627,635,638,649,665,697,703,705,708,713,734,778,790,800,816,853,863,866,868,874,894,898,901,914,921,933,952,954,987,1011,1039,1040,1045,1047,10... | [14,116,201,207,231,381,394,397,533,675,711,744,811,875,926,935,949,980,1019,1027,1057,1068,1088,1145,1153,1199,1236,1255,1312,1380,1399,1480,1513,1585,1708,1723,1736,1750,1854,1873,2044] | -1 |
0 | COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 | [0,7,13,16,27,34,40,45,55,57,66,71,72,73,79,89,95,96,97,103,107,108,112,115,121,123,143,148,158,161,162,166,182,184,194,195,197,198,206,208,211,231,235,238,243,252,256,272,277,286,293,294,302,305,308,313,318,328,330,336,339,343,349,350,366,368,376,379,382,390,395,405,411,416,434,441,444,446,451,455,464,472,473,481,484,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,... | [24,42,71,78,80,82,84,86,93,94,95,100,102,104,106,107,108,109,111,112,115,116,118,119,124,126,128,129,132,134,138,142,147,151,153,155,156,157,158,159,160,161,162,163,164,165] | [49,58,86,114,125,155,174,198,234,235,251,259,274,317,323,324,328,340,343,383,389,402,407,454,464,478,479,569,579,581,634,636,662,708,724,734,778,845,846,853,863,866,879,904,913,998,1003,1005,1017,1049,1057,1083,1114,1123,1145,1244,1245,1246,1248,1289,1303,1311,1317,1399,1414,1444,1460,1479,1554,1570,1617,1628,1674,167... | [13,80,114,383,404,427,431,486,695,725,734,751,772,807,809,841,981,1005,1057,1125,1171,1241,1249,1260,1267,1380,1385,1391,1417,1453,1564,1632,1665,1697,1738,1750,1840,1873,1911,1928] | -1 |
0 | Cc1ccccc1CCO | [31,52,71,90,101,103,105,151,161,194,195,200,235,254,258,294,301,330,340,342,356,396,411,423,436,441,446,464,473,474,488,508,536,540,548,562,612,637,661,670,673,704,744,767,792,812,824,826,830,842,854,855,865,898,899,900,915,930,977,1013,1023,1026,1046,1053,1060,1064,1080,1145,1183,1219,1251,1261,1287,1308,1333,1335,13... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [82,104,108,109,116,118,132,139,144,147,150,153,155,157,160,162,163,164,165] | [17,202,274,324,334,343,375,464,479,490,553,579,708,734,766,853,863,907,1040,1145,1166,1236,1317,1460,1479,1578,1674,1693,1734,1841,1911] | [80,139,222,473,517,807,1057,1059,1088,1199,1243,1349,1380,1391,1597,1722,1750,1873,1891,1999] | -1 |
0 | Cc1nc(C)c(C)nc1C | [5,11,34,44,55,81,85,103,125,137,140,141,156,161,174,178,211,243,264,283,294,305,383,410,434,442,449,470,512,527,528,633,644,673,684,716,742,744,754,761,763,789,793,803,808,838,842,861,915,922,926,930,961,1026,1027,1049,1060,1064,1083,1094,1105,1134,1169,1186,1189,1216,1245,1247,1262,1277,1285,1342,1345,1347,1408,1422,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [65,79,98,120,121,137,141,142,144,149,150,156,160,161,162,163,165] | [177,260,274,319,328,375,464,512,579,592,778,816,853,863,880,938,983,987,1040,1112,1136,1144,1248,1294,1343,1375,1475,1570,1620,1652,1689,1817,1841,1898,2024,2025] | [92,378,427,1057,1380,1722,1855,1859] | -1 |
0 | CC1=CC(O)CC(C)(C)C1 | [6,8,19,23,24,37,42,49,56,59,67,83,96,107,134,147,148,156,162,173,174,198,199,219,229,269,273,281,283,308,317,336,348,361,369,416,419,451,468,469,484,491,500,501,503,505,510,522,527,532,562,568,569,583,592,607,610,617,618,622,637,657,676,694,698,709,718,721,726,732,737,747,757,760,765,803,818,835,868,870,875,886,927,94... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [50,66,74,76,91,99,104,108,112,115,127,128,132,139,141,143,149,152,157,160,163,164,165] | [114,115,148,157,178,181,208,261,274,275,328,329,334,342,383,385,441,457,478,479,481,486,490,504,543,579,614,662,683,684,700,731,734,843,853,863,878,904,910,925,951,954,960,998,1007,1021,1029,1047,1065,1083,1145,1199,1223,1236,1373,1378,1411,1460,1475,1479,1491,1493,1570,1698,1712,1734,1737,1756,1793,1794,1831,1926,198... | [80,338,395,679,807,918,926,940,1019,1057,1060,1257,1274,1302,1380,1407,1423,1474,1487,1722,1873,1979] | -1 |
0 | Cc1cnc(C)c(C)n1 | [5,11,34,44,55,81,85,103,125,137,140,141,156,161,174,178,211,243,264,283,294,305,383,410,434,442,449,470,512,527,528,633,644,673,684,716,742,744,754,761,763,789,793,803,808,838,842,861,915,922,926,930,961,1026,1027,1049,1060,1064,1083,1094,1105,1134,1169,1186,1189,1216,1245,1247,1262,1277,1285,1342,1345,1347,1408,1422,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [65,79,98,120,121,137,141,142,144,149,150,156,160,161,162,163,165] | [177,251,260,274,319,324,328,375,464,512,579,592,778,816,853,863,880,882,938,983,987,1040,1112,1136,1144,1248,1294,1317,1343,1374,1375,1460,1475,1570,1620,1652,1689,1693,1817,1841,1898,2024,2025] | [92,156,378,926,974,1057,1205,1380,1452,1463,1535,1722,1731,1855,1859,1873] | -1 |
0 | CC(C)COC(=O)c1ccccc1 | [8,9,23,38,70,90,91,93,97,103,121,145,150,161,173,194,205,206,215,235,239,242,247,269,277,285,294,303,308,313,319,326,330,331,362,366,371,385,403,407,431,435,436,441,448,471,485,501,506,508,513,523,549,562,571,588,608,655,685,698,704,709,715,717,738,739,744,748,760,765,766,771,772,792,830,838,842,854,855,868,872,880,89... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,... | [74,109,115,123,126,149,153,154,155,157,159,160,162,163,164,165] | [15,69,85,274,323,343,441,464,479,579,638,707,708,729,763,790,847,853,863,926,1145,1159,1250,1317,1346,1358,1364,1450,1479,1485,1570,1652,1674,1689,1693,1841,1926] | [1,80,118,145,147,254,283,389,401,606,650,695,807,1057,1088,1199,1380,1385,1522,1750,1751,1847,1873,1917,1985] | -1 |
0 | C=C(C)[C@@H]1CC=C(C)CC1 | [6,8,24,37,72,80,96,100,103,138,147,148,156,162,173,213,219,231,245,250,286,308,336,361,447,451,469,500,501,505,510,528,532,559,569,583,592,595,610,617,622,657,679,694,698,709,726,731,737,757,765,767,803,804,813,823,870,875,900,922,940,982,984,992,1010,1023,1032,1045,1096,1105,1166,1177,1185,1193,1194,1225,1284,1299,13... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [34,50,76,99,108,115,116,118,128,129,147,149,160,163,165] | [148,181,274,324,375,385,441,457,486,504,579,614,700,853,863,910,925,932,951,1029,1196,1199,1213,1351,1460,1479,1491,1570,1689,1698,1793,1794,1831,1926,1981] | [67,89,160,598,807,835,872,926,974,1017,1019,1022,1057,1325,1366,1380,1579,1722,1738,1781,1784,1873,1979,2044] | -1 |
0 | O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] | [47,96,541,974,1201,1465,1511,1686,1802,1939] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [10,24,44,48,49,63,70,71,94,102,106,119,122,124,130,136,140,142,146,148,159,161,164,166] | [334,450,505,579,618,692,918,1004,1017,1181,1323,1401,1728,1738,1787,1841,1960,2001] | [8,650,715,753,838,1308,1963] | -1 |
1 | Nc1ccc(N)c([N+](=O)[O-])c1 | [17,33,72,83,102,103,127,140,143,149,160,161,165,171,179,194,196,197,200,209,234,241,252,253,268,274,275,276,291,294,300,313,330,345,346,359,360,366,381,404,432,447,458,459,479,488,492,509,520,521,528,544,546,553,556,560,561,573,580,583,585,588,612,623,642,647,651,667,678,703,706,707,713,716,730,737,742,745,759,764,769... | 0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,... | [24,49,56,63,70,71,79,80,84,94,97,102,119,122,124,130,131,133,135,142,144,148,150,151,156,158,159,161,162,163,164,165] | [0,41,49,60,62,78,117,125,194,199,308,342,343,407,420,456,464,490,496,517,574,579,586,618,729,756,778,810,830,847,850,853,863,876,918,925,940,944,1002,1015,1017,1033,1039,1040,1116,1127,1161,1181,1236,1244,1250,1273,1317,1346,1378,1401,1410,1426,1434,1439,1442,1450,1479,1507,1550,1612,1640,1674,1689,1693,1695,1717,1728... | [354,475,647,650,715,716,753,838,875,888,910,1168,1171,1195,1274,1380,1457,1750,1800,1873,1963,2004] | 575 |
1 | CC1COc2ccccc2N1 | [31,34,44,50,52,53,63,64,71,76,98,103,112,117,123,136,140,150,152,161,170,173,184,190,194,197,198,204,206,207,208,209,212,215,223,230,233,235,242,248,252,253,261,275,276,290,291,293,294,302,318,326,330,338,345,346,351,353,357,361,381,383,386,390,395,415,432,435,437,443,445,449,452,460,461,471,482,483,502,511,513,525,52... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,... | [57,91,95,98,101,104,105,109,111,113,115,120,121,135,137,144,145,151,152,153,156,157,158,160,161,162,163,164,165] | [59,60,76,81,85,86,88,95,96,114,117,125,145,157,162,199,260,274,289,319,322,323,340,343,350,352,365,442,455,464,479,526,553,569,571,577,579,586,588,591,592,665,666,694,705,734,756,790,800,810,816,833,834,863,866,876,890,894,924,926,952,954,1005,1033,1039,1040,1083,1092,1112,1136,1145,1156,1227,1232,1238,1253,1308,1313,... | [66,152,296,301,441,656,873,876,926,1019,1057,1088,1114,1199,1309,1380,1470,1481,1585,1614,1750,1873,1905,1923,1982] | 417 |
0 | O=C(O)c1cc(Cl)cc(Cl)c1O | [1,3,8,16,20,23,26,36,41,52,62,70,83,88,89,91,92,93,96,97,103,115,133,145,150,151,152,161,163,168,170,173,177,188,194,196,197,198,202,205,208,209,215,216,232,233,247,251,256,262,268,269,272,274,277,285,291,294,296,298,302,312,313,325,326,330,331,335,362,385,398,400,403,407,413,432,437,441,445,447,458,461,462,463,464,46... | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,3,0,... | [53,87,89,103,107,113,123,127,131,134,139,143,144,146,150,152,154,157,159,162,163,164,165] | [15,19,48,79,83,85,93,97,113,129,157,246,286,290,329,334,365,418,421,444,456,464,478,537,557,579,592,649,662,708,729,751,760,763,778,785,786,799,806,829,847,853,863,876,1040,1116,1167,1225,1240,1250,1277,1317,1346,1348,1394,1410,1439,1450,1455,1466,1479,1502,1509,1550,1587,1641,1648,1652,1693,1730,1734,1744,1791,1841,1... | [202,216,352,366,389,456,561,650,807,875,1047,1209,1380,1512,1602,1683,1747,1873,1917,1918,1968,1991] | -1 |
0 | CCCCCCCCCCCC(=O)NCCCN(C)C | [2,27,42,43,46,54,90,112,122,123,148,156,166,180,191,202,205,268,279,303,336,390,412,413,439,440,446,455,462,465,499,548,603,615,638,687,693,694,709,730,755,765,781,802,803,834,840,875,884,886,894,910,917,921,927,939,975,993,1001,1018,1020,1040,1075,1087,1088,1105,1121,1129,1166,1177,1217,1224,1233,1234,1248,1268,1300,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [74,80,82,85,86,90,91,92,93,100,104,108,110,111,114,115,116,117,118,122,128,129,132,138,141,142,147,148,149,151,153,154,155,156,158,160,161,164] | [15,60,86,125,199,235,259,274,323,324,325,345,407,444,454,556,557,569,579,734,866,998,1074,1108,1109,1136,1182,1246,1308,1311,1327,1358,1364,1373,1460,1594,1794,1831,1835,1910,1926,2046] | [41,80,197,294,473,591,597,650,652,667,693,794,807,881,946,1057,1143,1152,1163,1267,1444,1564,1589,1718,1876,1911,1917,1951] | -1 |
0 | CC(C)CCCCCOC(=O)CCS | [2,56,77,97,99,117,121,148,156,173,198,230,253,261,286,308,336,349,365,396,417,431,443,547,548,562,563,568,578,605,610,621,626,647,679,698,706,709,730,758,765,766,771,773,803,858,859,875,902,913,929,930,940,952,978,993,1046,1058,1075,1118,1119,1153,1183,1202,1224,1233,1246,1255,1292,1298,1308,1339,1372,1374,1405,1408,1... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [74,82,88,104,108,109,115,116,118,123,126,128,129,132,138,147,149,153,154,155,157,159,160,164] | [0,15,114,138,183,235,274,309,323,324,441,479,558,579,646,707,734,965,998,1075,1145,1246,1291,1319,1358,1364,1420,1460,1495,1526,1578,1594,1652,1820,1839,1926,2045,2046] | [1,13,80,147,229,283,406,650,652,677,695,739,807,1034,1057,1143,1249,1283,1323,1386,1459,1564,1727,1734,1847,1860,1911,1917] | -1 |
0 | O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O | [5,7,8,12,35,49,50,52,53,57,58,64,65,68,69,83,87,103,119,122,126,127,129,132,141,154,159,160,161,164,165,167,169,170,178,180,190,194,195,196,197,199,208,214,221,230,234,236,239,241,243,248,252,256,257,261,264,268,274,275,276,281,284,294,299,302,305,309,310,313,320,328,330,340,342,345,348,350,351,353,364,370,371,374,379... | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,... | [3,24,43,44,48,49,56,63,69,70,71,89,94,95,102,106,112,113,119,122,124,127,130,131,133,135,136,139,140,143,144,146,148,150,152,156,157,158,159,161,162,163,164,165] | [1,15,78,79,93,117,118,157,166,286,288,315,329,334,343,348,365,444,451,456,464,505,537,579,592,618,627,657,729,756,760,772,778,810,830,831,838,847,848,853,863,876,890,894,918,925,940,957,1004,1014,1017,1040,1116,1181,1225,1240,1250,1257,1279,1301,1317,1341,1346,1348,1353,1360,1386,1394,1401,1410,1412,1420,1426,1439,144... | [315,349,354,415,442,641,650,653,715,716,753,807,838,875,1051,1135,1179,1195,1380,1399,1475,1602,1607,1717,1750,1873,1963] | -1 |
0 | CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | [2,12,56,72,77,97,99,101,102,117,121,129,156,173,207,213,215,225,230,248,253,261,286,308,316,336,362,365,412,413,431,443,456,491,512,519,537,547,548,562,563,568,569,584,602,605,620,621,631,636,647,679,698,700,706,709,717,730,733,743,758,759,766,771,787,838,846,858,859,875,902,909,911,913,929,930,951,952,964,969,978,993... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [66,82,88,89,104,109,112,114,116,118,123,126,128,129,131,132,136,138,140,146,147,153,154,155,157,159,160,164] | [0,15,114,115,138,183,235,285,309,323,324,337,373,441,466,479,508,551,558,561,579,638,646,707,713,734,790,812,864,867,878,907,965,998,1013,1063,1075,1145,1155,1169,1177,1246,1248,1291,1315,1319,1358,1364,1372,1405,1420,1460,1495,1526,1543,1578,1632,1652,1731,1820,1839,1840,2045,2046] | [80,114,147,229,294,295,487,650,652,677,695,807,1057,1106,1199,1323,1382,1386,1459,1485,1564,1640,1727,1917] | -1 |
1 | C=CCOc1c(Br)cc(Br)cc1Br | [42,44,52,55,70,93,103,121,143,150,161,163,170,173,183,194,208,211,213,215,232,241,242,261,262,270,284,291,294,308,309,310,319,330,346,374,378,381,385,389,390,393,432,437,443,459,461,462,465,471,472,482,483,486,502,511,514,549,562,571,576,581,583,596,599,601,608,611,613,614,618,622,634,644,647,648,650,677,678,683,687,6... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,... | [34,46,87,99,107,109,113,126,127,134,143,144,150,152,153,155,157,162,163,164,165] | [137,157,181,274,365,464,479,504,505,547,553,579,778,790,853,863,874,960,1004,1040,1042,1096,1104,1112,1213,1274,1306,1317,1322,1351,1428,1432,1466,1479,1502,1605,1652,1689,1693,1720,1775,1794,1806,1812,1833,1841,1924,1960,2041] | [80,254,333,694,695,728,833,875,909,931,940,1366,1380,1450,1452,1473,1539,1631,1645,1683,1873,1932,1955] | 457 |
0 | F[B-](F)(F)F.[H+] | [382,581,613,1068,1273,1468,1734,1792] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [18,31,42,44,49,106,107,112,124,130,134,148,166] | [122,234,306,328,505,579,662,664,879,926,1004,1269,1291,1346,1617,1628,1960,2044] | [736,1192,1502,1928,1991] | -1 |
0 | CC(C)[C@H]1CC[C@H](C)C[C@@H]1O | [35,56,61,67,109,139,148,156,173,174,192,193,198,229,245,317,320,337,396,417,433,472,491,522,562,568,610,626,679,690,709,718,747,757,765,773,786,803,812,836,868,875,886,888,895,940,971,981,999,1017,1040,1067,1088,1096,1097,1116,1118,1121,1127,1183,1209,1214,1225,1233,1246,1258,1308,1325,1339,1341,1358,1371,1405,1410,14... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [74,90,91,104,108,115,116,118,127,128,129,132,139,141,143,147,149,150,152,157,160,163,164,165] | [85,114,157,274,275,323,324,334,342,375,441,479,488,490,579,662,731,734,853,878,907,921,926,990,998,1040,1145,1188,1236,1270,1460,1475,1479,1570,1629,1689,1712,1734,1737,1926,2012] | [1,81,253,283,807,834,849,926,1004,1019,1057,1144,1148,1257,1292,1309,1325,1372,1395,1818,1883] | -1 |
1 | C(=C/c1ccccc1)\c1ccccc1 | [59,77,103,111,117,134,136,159,161,164,187,194,235,260,283,294,308,323,330,415,441,546,553,557,562,568,576,592,704,744,792,817,830,842,854,855,887,899,930,934,977,986,1013,1022,1026,1043,1060,1064,1103,1144,1194,1197,1219,1227,1229,1261,1287,1306,1312,1333,1338,1383,1416,1429,1441,1456,1472,1545,1553,1577,1603,1607,168... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [99,125,145,162,163,165] | [181,343,455,464,579,708,853,863,895,1042,1238,1317,1479,1674,1693,1794,1841,2041] | [389,584,694,835,878,1088,1199,1353,1380,1750,1873,2033] | 698 |
0 | Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | [0,1,5,6,8,14,15,18,19,20,21,23,24,33,37,39,41,42,43,44,46,47,51,56,57,58,59,60,62,63,65,67,69,71,72,73,80,83,87,88,91,92,94,97,99,102,103,104,105,111,112,114,115,116,117,118,121,122,124,126,128,132,136,139,140,141,142,143,145,146,147,151,152,153,154,155,156,157,158,159,161,164,165,169,170,171,175,176,177,178,180,181,1... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,... | [37,38,57,65,72,75,77,79,80,83,85,89,92,93,95,96,97,98,100,101,105,106,109,110,113,117,118,120,121,122,123,125,127,128,129,132,136,137,138,140,142,143,144,146,147,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165] | [7,15,23,29,36,41,57,59,60,69,70,72,73,79,81,94,96,97,98,103,110,114,117,144,149,151,154,157,166,184,199,210,219,221,223,224,231,232,241,242,251,258,260,263,266,274,278,280,289,293,294,296,301,302,309,310,311,312,314,318,319,325,328,332,333,338,345,346,348,349,356,368,375,383,385,397,407,409,411,414,432,444,448,455,456... | [33,80,314,378,400,504,564,650,656,658,771,802,807,908,926,932,935,950,1019,1024,1057,1145,1202,1203,1258,1307,1375,1380,1424,1440,1444,1452,1455,1695,1696,1700,1873] | -1 |
0 | C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O | [0,1,2,4,5,6,7,8,9,10,13,14,16,21,23,24,29,32,37,40,42,46,47,54,56,57,59,61,66,67,69,71,72,73,77,78,81,82,83,86,90,91,93,96,97,98,99,100,101,104,106,107,108,109,110,111,114,116,117,118,121,122,123,126,127,131,132,133,134,136,137,139,140,141,142,143,144,145,147,148,149,151,152,154,156,160,161,162,169,173,175,178,179,180... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,... | [37,42,54,57,62,65,72,75,77,80,83,85,87,89,92,95,96,97,98,106,107,110,113,117,120,121,122,127,131,133,134,136,137,139,140,142,143,144,146,148,150,151,152,154,156,157,158,159,160,161,162,163,164,165] | [4,15,30,36,59,60,70,71,72,81,84,85,86,94,95,96,114,117,121,124,125,128,145,151,157,163,181,189,190,194,199,201,202,212,219,221,223,224,228,232,234,241,242,245,251,256,274,275,280,293,300,314,316,319,323,325,328,334,342,345,349,375,385,391,407,413,415,426,442,444,448,456,457,460,463,464,472,479,480,483,484,485,486,488,... | [314,454,464,550,577,650,656,699,722,750,758,807,935,989,1019,1057,1099,1114,1144,1176,1257,1309,1361,1373,1380,1401,1469,1487,1623,1745,1796,1840,1873,1921,1928] | -1 |
1 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | [0,1,2,4,6,8,10,13,15,17,18,19,26,27,29,31,32,33,35,37,39,41,42,44,45,46,49,50,51,52,54,56,72,73,77,78,82,86,87,88,90,93,94,98,99,100,101,102,103,105,106,108,111,112,113,115,117,120,122,123,124,126,128,129,130,133,134,135,139,140,142,143,148,149,150,151,152,157,159,160,161,165,166,170,176,178,182,183,184,187,188,189,19... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,0,0,0,0,0,0,0,0,0,0,1,5,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,... | [54,72,75,85,86,91,93,98,100,101,105,111,113,115,116,118,121,122,125,127,128,129,131,137,139,143,144,145,147,148,150,152,153,156,157,158,159,160,161,162,163,164,165] | [4,17,23,36,44,48,54,59,60,65,68,70,71,80,81,82,86,94,95,96,109,115,124,131,150,157,168,225,266,274,280,282,286,289,296,310,319,322,324,325,328,329,334,338,343,348,364,365,373,375,384,389,407,413,423,442,448,455,460,464,480,486,503,526,553,557,577,579,581,582,592,598,617,631,635,637,642,665,667,669,682,688,689,691,697,... | [201,202,231,233,352,486,615,617,798,807,926,935,952,984,1011,1019,1035,1039,1057,1088,1145,1236,1312,1380,1392,1475,1480,1602,1607,1648,1660,1708,1738,1747,1750,1873,1888,1980,2025] | 65 |
0 | COC(=O)C1=CCCN(C)C1 | [2,8,23,24,26,27,47,59,63,72,84,90,98,99,107,112,121,123,134,138,139,147,149,162,166,168,180,202,208,229,234,239,246,261,306,308,334,336,337,345,348,355,361,388,393,412,440,455,460,469,472,477,486,488,499,500,501,514,524,531,534,540,541,548,552,562,569,575,579,583,585,590,593,602,606,613,614,619,620,640,642,653,657,679... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,... | [50,75,76,85,86,93,97,98,99,100,108,111,115,116,118,121,122,123,126,128,129,137,138,147,148,149,153,154,157,158,159,160,161,163,164,165] | [4,15,69,81,85,148,154,156,181,199,235,274,319,323,324,325,375,385,407,457,486,504,539,556,579,614,617,627,676,684,700,707,734,763,816,853,863,866,910,925,951,960,964,970,1008,1029,1032,1074,1100,1136,1145,1199,1202,1205,1242,1313,1317,1327,1364,1423,1460,1475,1491,1493,1546,1549,1555,1570,1652,1685,1689,1698,1700,1727... | [145,207,240,242,269,446,650,695,713,804,807,841,906,926,935,1057,1145,1147,1152,1368,1380,1480,1781,1873,1875,1917,1946] | -1 |
0 | Cc1ccc(C(=O)O)cc1[N+](=O)[O-] | [3,4,23,25,31,35,46,70,78,83,89,91,93,95,97,103,110,122,123,127,131,133,136,143,145,150,161,190,194,196,197,200,205,215,216,223,232,234,241,244,247,252,255,268,269,274,276,277,281,285,294,298,303,304,312,313,326,327,330,331,336,337,344,345,349,362,370,377,381,385,387,401,403,407,409,411,412,415,416,421,432,441,462,464,... | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,... | [24,49,56,63,70,71,94,102,119,122,123,124,130,133,135,136,139,140,144,146,148,150,154,156,157,158,159,160,161,162,163,164,165] | [41,78,79,85,89,117,224,274,324,329,334,343,375,444,464,488,538,579,618,657,708,729,737,756,763,778,810,830,847,853,863,874,918,925,940,1017,1040,1087,1103,1116,1146,1181,1240,1250,1317,1346,1401,1426,1442,1445,1450,1479,1494,1509,1575,1640,1652,1674,1689,1693,1712,1728,1734,1787,1791,1841,1866,1896,1936,1948,2001] | [158,311,354,389,456,650,715,716,753,807,838,875,1057,1138,1195,1249,1331,1380,1385,1391,1691,1697,1722,1750,1873,1917,1963] | -1 |
0 | Cc1cc(C(=O)O)ccc1[N+](=O)[O-] | [11,22,23,31,35,46,52,70,78,83,91,93,97,103,110,127,129,143,145,150,156,159,161,164,190,194,196,197,205,215,234,236,240,241,247,252,258,268,269,274,276,277,281,285,294,313,326,330,331,344,345,349,359,362,374,381,385,401,403,407,409,411,415,416,431,432,439,441,464,469,471,479,488,492,503,505,506,508,513,525,529,544,545,... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,... | [24,49,56,63,70,71,94,102,119,122,123,124,130,133,135,136,139,140,144,146,148,150,154,156,157,158,159,160,161,162,163,164,165] | [41,78,85,89,117,217,224,274,324,329,334,343,375,444,464,488,538,579,618,708,729,737,756,763,774,778,810,830,847,853,863,874,918,925,940,1017,1040,1087,1116,1181,1240,1250,1317,1346,1401,1426,1442,1445,1450,1460,1475,1479,1494,1509,1640,1652,1674,1689,1693,1712,1728,1734,1787,1791,1798,1841,1866,1896,1936,1948,2001] | [277,354,389,456,650,715,716,753,799,807,838,875,934,1057,1138,1195,1249,1348,1380,1385,1391,1697,1722,1750,1873,1917,1963] | -1 |
0 | CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C | [2,12,20,27,35,40,50,56,59,60,61,88,90,92,97,106,109,112,117,121,123,138,148,151,152,156,166,168,173,176,180,191,198,202,217,222,229,230,234,253,256,261,264,268,283,286,296,303,308,317,319,321,336,339,340,345,349,355,366,369,370,386,391,402,407,412,422,428,431,434,435,436,440,443,445,446,454,455,460,468,477,491,499,506... | 0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [19,30,49,74,75,83,85,86,93,96,97,98,105,108,111,112,114,115,116,118,121,122,123,126,127,128,129,132,137,141,143,147,148,149,152,154,155,156,157,158,159,160,161,163,164,165] | [4,6,15,22,44,51,59,69,70,71,76,80,81,94,109,114,117,157,235,238,245,259,261,266,274,319,322,323,324,325,349,358,360,364,373,375,388,399,407,435,440,441,460,464,479,488,510,512,579,584,635,637,664,707,713,734,777,784,800,816,858,863,866,868,894,899,914,921,926,933,952,956,964,990,998,1039,1040,1058,1074,1086,1097,1110,... | [1,80,119,147,169,221,294,333,423,650,695,739,794,807,926,980,1019,1057,1065,1082,1126,1130,1292,1302,1325,1423,1599,1745,1786,1824,1877,1917] | -1 |
0 | CCCCCC(C)O | [56,148,198,229,317,491,562,568,709,747,765,803,875,1067,1088,1118,1183,1233,1246,1308,1339,1358,1608,1728,1772,1813,1817,1869,1900,1906,1913,1927,1968,1981] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [90,91,104,108,114,115,116,118,129,132,139,147,149,152,155,157,160,164] | [114,262,274,275,323,324,334,342,479,490,579,731,734,998,1145,1236,1460,1734,1737] | [1,80,227,283,294,591,739,794,807,913,1057,1283,1444,1716,1898,1911] | -1 |
0 | O=C([O-])c1ccccc1O | [23,41,52,62,70,83,91,92,93,97,103,145,150,152,161,163,170,173,194,196,197,202,205,208,215,216,247,269,277,285,294,313,326,330,331,335,362,385,403,407,413,437,441,445,447,461,471,508,513,562,563,588,605,608,611,631,648,655,657,694,704,720,735,739,744,756,759,760,765,766,779,781,792,830,834,837,842,849,854,855,867,868,8... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,... | [49,89,113,123,127,139,143,144,146,150,152,154,157,159,162,163,164,165] | [15,48,85,157,286,329,334,343,365,464,537,579,708,729,760,763,785,799,847,853,863,1040,1225,1250,1317,1346,1348,1394,1410,1439,1450,1466,1479,1502,1550,1652,1674,1693,1841,1845,1894,1924] | [650,715,725,807,1088,1199,1211,1226,1380,1447,1568,1602,1607,1750,1831,1873,1917,1955,1991] | -1 |
0 | NC(=O)c1ccccc1 | [1,10,51,70,73,91,98,103,123,139,150,161,194,214,234,247,248,262,269,277,285,294,326,330,357,403,413,441,465,471,472,473,477,478,513,600,608,621,704,744,760,790,792,802,824,826,830,842,854,855,872,892,914,930,975,977,986,1013,1023,1026,1040,1049,1060,1064,1075,1082,1091,1105,1144,1154,1163,1219,1276,1277,1287,1309,1322... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [84,92,110,117,151,154,156,158,161,162,163,164,165] | [49,60,86,125,157,276,324,343,444,464,555,556,579,636,708,763,847,853,863,961,1047,1108,1244,1313,1317,1346,1434,1479,1674,1693,1715,1835,1841,1870,1998,2012] | [140,309,389,432,650,807,1088,1171,1199,1380,1385,1727,1750,1873,1917,1985] | -1 |
0 | CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1 | [1,4,8,9,10,12,13,15,19,20,22,27,31,33,34,35,37,39,41,42,45,46,47,50,51,52,55,56,57,58,59,61,62,63,68,69,71,72,73,74,75,81,82,86,87,89,90,95,98,99,101,102,103,105,110,112,115,117,118,119,120,122,123,124,126,127,129,136,138,139,140,142,143,148,150,151,152,156,157,159,160,161,162,166,167,168,173,175,178,179,180,182,183,1... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,3,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,... | [19,66,74,85,86,90,97,98,100,101,104,105,108,111,112,116,118,121,122,125,127,128,129,132,137,138,139,141,143,144,145,147,148,149,152,153,156,157,158,160,161,162,163,164,165] | [4,17,23,34,44,54,57,58,59,60,65,70,75,76,80,81,86,92,95,96,109,114,115,131,132,137,145,153,157,199,228,243,258,259,261,273,280,282,319,322,323,324,325,328,334,337,342,343,358,373,383,407,413,423,441,442,448,455,460,464,466,467,478,480,488,503,508,514,526,530,547,551,553,566,577,579,581,589,597,605,615,617,625,635,637,... | [114,146,371,392,477,556,557,566,627,638,654,679,739,798,807,906,926,935,1019,1027,1038,1039,1057,1060,1088,1154,1160,1162,1199,1236,1312,1380,1445,1480,1648,1665,1708,1712,1738,1750,1751,1854,1873,1946,2043] | -1 |
0 | O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO | [8,13,18,19,28,29,30,33,41,43,44,47,54,57,58,59,68,73,76,82,85,89,91,93,94,95,96,105,112,113,118,121,122,138,146,150,151,152,154,158,164,166,177,180,184,185,186,189,190,191,194,202,207,208,210,213,215,227,233,237,238,241,242,245,248,249,259,265,271,272,275,284,286,291,296,297,310,314,316,323,324,325,329,334,338,340,344... | 0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [28,37,38,43,53,75,77,79,80,82,83,85,89,90,92,95,96,97,100,106,109,110,117,120,121,122,127,128,131,133,136,137,138,139,140,142,143,146,148,150,151,153,154,155,156,157,158,159,161,164,165] | [15,23,30,36,59,60,84,114,117,125,145,151,166,190,205,210,223,224,245,260,293,314,334,342,345,348,370,407,425,444,454,480,488,490,504,529,556,569,579,584,590,592,658,671,725,731,763,768,807,816,830,853,866,868,901,914,915,964,970,990,1039,1062,1074,1075,1100,1108,1119,1132,1135,1136,1137,1143,1145,1150,1159,1174,1205,1... | [5,80,92,94,193,197,222,314,392,404,411,454,588,650,753,807,872,881,935,1019,1152,1190,1237,1280,1283,1380,1440,1455,1576,1605,1692,1707,1775,1917] | -1 |
0 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | [0,4,5,6,8,9,10,14,16,18,24,26,27,29,30,31,32,33,35,37,40,42,46,47,51,54,55,56,57,58,59,62,65,66,67,69,71,72,73,77,78,81,82,83,85,86,90,91,93,96,97,99,101,104,106,108,109,110,114,117,118,121,122,123,130,132,133,134,136,137,139,140,141,142,143,144,145,147,148,149,151,152,154,156,160,161,162,165,168,169,171,175,178,179,1... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,... | [37,46,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,99,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,134,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165] | [4,15,30,36,50,59,60,70,72,81,84,85,86,94,95,114,117,121,124,125,128,145,148,151,157,181,190,201,212,219,221,223,224,228,232,241,242,245,251,256,274,280,293,314,316,319,323,325,334,342,345,349,385,407,413,415,442,444,456,457,460,463,464,472,479,480,484,486,488,490,502,504,505,521,528,534,553,556,566,573,576,579,584,590... | [4,80,222,240,314,464,538,577,601,610,650,656,661,694,728,750,758,807,835,849,896,926,935,961,1019,1114,1199,1257,1292,1380,1398,1401,1463,1469,1516,1610,1629,1745,1764,1776,1819,1873,1921,2011] | -1 |
0 | OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1 | [2,13,15,23,26,27,28,42,43,44,46,50,59,62,64,73,76,77,90,93,102,103,109,110,111,112,117,121,126,131,134,136,138,142,143,148,149,150,151,153,155,159,161,164,166,170,171,172,173,176,180,182,187,190,194,196,197,202,206,208,209,215,228,229,235,238,240,248,252,253,255,256,258,260,264,274,275,276,279,281,283,289,290,292,294,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,7,0,0,0,0,0,0,0,0,0,0,1,3,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [19,75,79,80,82,85,86,91,95,98,99,100,101,104,105,109,111,118,120,121,122,125,128,129,132,135,137,138,139,142,144,145,147,148,153,155,156,157,158,161,162,163,164,165] | [15,23,49,59,81,83,94,96,114,117,118,177,181,186,224,258,260,261,286,287,311,319,323,325,334,342,343,358,382,390,407,443,455,460,464,479,490,491,553,557,579,595,635,665,708,713,731,734,756,800,810,816,823,853,863,866,868,870,894,895,914,921,952,954,973,979,996,1005,1039,1040,1042,1053,1058,1067,1074,1083,1095,1135,1136... | [74,80,205,222,473,547,588,653,780,804,807,843,926,935,1088,1101,1145,1184,1199,1217,1295,1380,1448,1470,1480,1482,1647,1750,1791,1873,1911,1920] | -1 |
0 | CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 | [8,20,27,44,48,52,56,61,63,66,70,72,100,103,111,112,122,123,132,150,161,166,170,176,180,187,194,197,208,215,223,229,235,242,245,261,264,283,284,294,311,315,317,321,330,332,338,346,390,401,412,424,428,432,437,440,441,442,443,444,453,457,461,464,466,471,477,482,483,502,506,508,519,525,536,540,549,558,562,572,578,581,596,... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,... | [54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165] | [49,60,86,114,125,157,228,275,281,314,322,323,324,334,340,342,343,345,365,407,444,454,464,479,488,490,502,519,528,556,569,579,592,708,731,734,778,853,863,866,926,964,1005,1083,1108,1137,1145,1205,1244,1246,1317,1364,1397,1399,1434,1466,1479,1502,1570,1605,1674,1689,1693,1715,1717,1734,1737,1798,1827,1831,1835,1841,1864... | [1,80,102,118,140,169,227,235,283,310,322,325,430,606,650,658,695,718,782,791,807,913,1028,1057,1152,1171,1380,1445,1452,1574,1750,1754,1873,1898,1917,2030,2038] | -1 |
0 | CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | [4,27,28,29,35,41,42,43,44,47,51,55,68,71,72,75,76,81,82,90,94,95,98,100,103,112,118,121,122,123,142,146,148,157,161,162,166,168,171,180,184,192,194,202,232,233,235,242,248,250,255,257,259,263,268,273,275,294,308,310,313,330,338,365,366,368,372,374,376,377,390,397,412,415,420,424,432,433,438,440,441,444,445,449,452,455... | 0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,8,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,... | [37,42,75,77,79,82,85,86,87,90,91,98,100,106,107,110,111,114,117,118,120,121,122,125,128,129,134,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165] | [15,23,36,60,84,86,96,104,117,125,151,177,189,205,212,234,258,260,286,293,319,323,325,328,338,343,345,407,441,444,454,455,460,464,484,556,569,579,592,658,662,708,713,734,755,778,789,807,816,819,853,863,866,879,901,914,915,921,980,1040,1050,1062,1074,1119,1135,1136,1188,1238,1270,1281,1308,1317,1323,1327,1336,1358,1364,... | [1,74,75,80,90,197,218,294,389,548,650,653,699,739,807,890,926,935,1057,1114,1145,1152,1231,1240,1365,1380,1410,1468,1480,1482,1589,1624,1670,1726,1750,1791,1853,1873,1911,1917,1928,2009] | -1 |
1 | Nc1ccc([N+](=O)[O-])cc1N | [17,33,83,102,103,127,140,143,160,161,171,179,194,196,197,200,234,241,252,253,268,274,275,276,291,294,300,306,330,345,346,352,360,366,381,404,432,458,459,479,488,492,509,520,521,528,544,546,549,553,556,560,561,573,580,585,593,612,623,642,647,651,667,678,693,703,706,707,713,716,737,742,745,759,764,769,782,785,786,792,79... | 0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,... | [24,49,54,56,63,70,71,79,80,84,94,102,119,122,124,130,131,133,135,142,144,148,150,151,156,158,159,161,162,163,164,165] | [0,41,49,60,62,78,117,125,194,199,308,343,456,464,496,517,574,579,586,618,729,756,778,810,830,847,850,853,863,876,918,925,940,1002,1015,1017,1033,1039,1040,1116,1127,1161,1181,1244,1250,1273,1317,1346,1378,1401,1426,1434,1439,1442,1450,1479,1507,1612,1640,1674,1689,1693,1695,1717,1728,1787,1791,1841,1936,2001] | [650,673,715,753,838,875,910,1171,1195,1274,1380,1457,1750,1805,1809,1814,1873,1912,1940,1963] | 3 |
0 | [I-].[K+] | [] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [27,35,44,49,134,166] | [503,505,579,1004,1120,1291,1312,1605,1785,1812,1960] | [787,1875] | -1 |
0 | O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O | [0,1,3,5,10,11,12,14,15,16,20,24,25,28,33,39,47,50,51,52,54,55,56,59,61,65,66,67,69,71,76,91,96,97,101,103,109,113,117,119,121,124,128,134,136,138,140,144,145,148,149,150,153,156,161,166,170,173,174,176,179,191,193,194,195,197,198,199,202,208,212,214,217,221,222,225,226,229,230,235,249,253,262,271,277,281,286,293,294,3... | 0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,... | [53,54,66,72,89,90,91,99,104,112,113,123,126,127,128,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165] | [4,6,15,23,30,34,75,84,85,92,101,112,114,115,132,150,153,155,157,162,181,197,212,235,250,273,280,286,314,323,329,334,339,342,343,345,348,360,365,373,376,382,441,444,464,467,478,479,485,488,489,490,495,502,504,508,510,514,534,538,545,551,579,592,593,617,662,683,684,688,691,693,697,707,708,713,731,734,738,756,763,768,778... | [25,31,173,176,184,226,308,315,389,589,650,679,694,695,770,781,798,807,835,849,873,875,926,1019,1038,1060,1073,1126,1133,1154,1257,1308,1380,1475,1487,1599,1602,1607,1628,1735,1750,1873,1917,2033,2041] | -1 |
1 | Oc1nc(Cl)c(Cl)cc1Cl | [0,5,8,11,16,22,45,48,49,66,90,93,95,96,103,104,116,123,124,127,154,155,160,161,165,188,189,190,191,192,194,198,203,208,227,237,246,251,259,260,262,267,268,272,274,275,277,287,293,294,295,299,302,305,309,327,330,334,335,339,358,361,374,381,385,391,398,403,410,414,421,423,430,441,445,455,462,463,464,471,472,482,487,492,... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,... | [65,87,92,98,103,107,110,113,117,121,127,134,137,139,143,144,150,156,157,161,162,163,164,165] | [1,81,93,97,113,129,152,157,171,265,274,286,290,319,329,334,365,400,418,421,456,464,478,528,557,574,579,634,649,657,778,786,803,806,816,829,853,863,876,950,978,1004,1040,1116,1130,1167,1225,1277,1281,1300,1317,1343,1375,1423,1428,1457,1491,1492,1502,1504,1521,1587,1652,1672,1693,1730,1744,1817,1825,1841,1845,1894,1924,... | [106,339,366,378,561,674,798,807,875,1027,1362,1380,1602,1683,1855,1873,1901,2039] | 371 |
0 | C/C=C/C=C/C=O | [122,156,283,308,694,704,725,841,874,993,1057,1075,1105,1143,1184,1188,1192,1194,1284,1308,1465,1723,1772,1833,1907,2031] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [99,154,160,164] | [176,181,274,321,324,579,617,878,1042,1259,1374,1379,1460,1549,1762,1794,2041] | [83,92,139,208,432,632,650,694,844,939,1004,1057,1878] | -1 |
0 | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | [0,3,12,16,20,22,27,33,36,46,57,58,60,71,78,79,83,96,101,102,103,115,118,122,123,127,131,140,143,144,146,148,158,161,165,168,170,179,187,190,194,196,197,200,208,219,234,241,243,252,253,256,260,262,268,274,275,276,277,281,286,291,294,298,318,323,327,330,337,341,345,360,363,370,377,381,385,387,398,406,412,415,422,432,441... | 0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,... | [24,42,49,56,63,70,71,80,87,94,102,103,106,107,112,119,122,124,130,133,134,135,136,140,142,144,146,148,150,156,158,159,161,162,163,164,165] | [58,78,93,113,117,138,198,234,317,328,389,393,435,464,478,530,579,593,618,636,649,662,708,729,756,778,806,810,829,830,845,847,853,863,868,879,913,918,925,940,1017,1021,1040,1116,1118,1181,1194,1245,1250,1273,1277,1303,1317,1346,1401,1414,1426,1442,1450,1457,1479,1490,1554,1575,1591,1617,1628,1640,1693,1728,1730,1744,17... | [114,279,354,561,650,715,716,753,809,838,875,1011,1158,1195,1260,1380,1417,1453,1469,1683,1727,1873,1928,1963] | -1 |
0 | C[Si](C)(C)N[Si](C)(C)C | [79,179,427,437,488,541,602,639,660,703,717,804,925,1007,1021,1042,1044,1224,1246,1261,1390,1463,1583,1586,1617,1622,1674,1695,1819,1959,2003,2014] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [20,30,69,70,74,86,93,94,112,124,130,141,148,149,151,156,160,161] | [26,31,86,121,125,197,236,243,328,500,505,514,561,579,581,592,697,792,1004,1019,1057,1188,1392,1428,1488,1514,1619,1652,1763,1803,1812,1893,1926,1960,2003,2010] | [378,656,941,1057,1152,1345,1418,1703] | -1 |
0 | C=CC(=O)OCCCl | [109,121,233,253,257,279,308,314,348,359,431,454,562,576,634,698,760,766,818,929,930,953,962,978,993,1073,1075,1105,1106,1143,1153,1170,1183,1194,1217,1308,1316,1318,1339,1354,1455,1465,1499,1525,1568,1682,1683,1708,1728,1772,1776,1791,1833,1907,1917,1941,1956,1960,1962,1998,2007,2031,2035] | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,... | [34,99,103,109,118,123,126,132,134,138,147,153,154,155,157,159,164] | [15,93,181,375,449,479,493,547,579,586,588,617,649,707,734,790,960,1042,1213,1277,1322,1351,1358,1364,1381,1457,1460,1546,1594,1652,1794,1983,2041] | [13,80,147,500,650,694,695,807,959,1073,1109,1302,1366,1456,1645,1683,1802,1917,2000,2040] | -1 |
0 | COCC(C)N(C(=O)CCl)c1c(C)csc1C | [8,11,13,15,16,17,18,20,28,32,33,36,37,50,53,64,67,68,71,76,77,78,84,88,90,92,103,104,105,106,109,110,112,113,114,116,117,121,122,123,126,127,129,132,135,136,140,145,147,150,154,155,157,158,161,163,166,171,175,179,181,182,183,185,189,193,199,201,202,212,213,215,220,231,233,235,239,242,244,248,251,253,259,273,278,283,28... | 0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [36,81,83,85,86,88,92,93,95,96,103,108,109,110,111,115,117,122,126,128,132,133,134,135,137,138,141,144,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165] | [15,23,26,27,36,41,55,58,69,72,73,77,81,93,94,104,114,117,118,148,168,181,199,219,224,263,274,275,281,299,322,323,324,325,328,341,350,375,378,388,397,407,411,413,414,477,479,486,488,501,504,522,528,543,544,553,555,566,579,589,590,592,603,610,623,641,645,649,651,657,658,670,688,702,708,711,732,734,746,754,756,778,785,79... | [1,13,61,80,118,283,313,407,423,440,533,552,650,667,675,695,717,807,841,881,1005,1057,1109,1115,1238,1318,1380,1391,1485,1567,1593,1682,1683,1722,1786,1873,1917,1985] | -1 |
0 | CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 | [0,1,3,5,6,7,8,9,10,13,14,15,16,17,18,21,23,25,27,28,30,31,32,33,34,35,37,39,41,43,46,47,48,49,50,53,54,55,56,57,60,61,62,63,64,65,66,68,70,71,72,73,74,76,77,79,80,81,82,84,90,91,92,94,96,97,98,99,101,104,106,108,109,110,111,112,113,114,116,117,118,121,122,124,125,127,130,132,138,140,141,145,146,147,148,151,152,153,154... | 0,0,0,0,5,0,0,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,3,3,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,3,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,3,0,2,0,0,2,0,0,0,0,1,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,1,0,0,4,0,1,1,0,0,0,0,0,2,0,0,2,0,0,0,2,2,0,0,0,1,1,... | [8,11,36,45,47,50,52,59,64,65,70,74,75,76,77,79,80,81,83,84,85,86,88,91,92,93,94,95,96,97,98,99,100,101,104,105,106,110,111,115,116,117,118,120,121,122,123,124,125,127,128,130,131,132,133,135,136,137,138,139,140,142,143,144,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165] | [0,3,4,6,15,16,23,24,27,36,41,43,44,49,59,60,68,70,71,72,73,77,80,81,84,85,86,89,92,94,101,109,111,114,115,117,123,124,125,129,135,136,138,148,167,171,181,185,188,199,208,210,215,219,223,224,225,230,235,245,250,252,258,260,263,265,274,278,279,280,281,286,296,307,308,309,310,314,318,319,322,323,324,325,328,329,334,342,3... | [5,41,80,89,105,116,150,158,186,232,233,257,314,325,329,341,378,387,389,456,470,500,552,647,650,652,664,675,693,698,720,724,747,753,762,807,818,859,872,881,882,926,935,936,998,1019,1057,1063,1085,1145,1152,1163,1164,1171,1252,1264,1279,1283,1380,1441,1457,1496,1508,1567,1682,1783,1798,1855,1873,1914,1917,1922,1951] | -1 |
0 | CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 | [3,5,8,11,12,13,15,16,19,20,22,23,24,27,29,30,31,33,34,35,38,44,46,47,52,55,56,57,58,59,60,61,62,63,66,67,68,70,72,73,76,80,83,84,91,93,96,97,99,103,104,108,109,110,112,114,115,117,121,122,125,126,127,134,140,144,148,149,150,153,161,164,165,167,168,169,170,171,172,175,176,182,183,184,185,186,187,189,191,193,194,196,197... | 0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,0,3,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,2,... | [52,57,62,65,72,75,77,79,80,83,87,94,95,96,97,100,103,107,108,109,111,112,113,115,120,121,122,123,124,125,126,127,128,129,132,134,137,138,142,143,144,145,146,148,150,152,153,155,156,157,158,159,160,161,162,163,164,165] | [3,15,23,26,36,42,55,57,58,60,81,85,89,93,95,96,97,102,113,114,117,121,138,152,157,185,192,194,199,219,223,224,232,251,260,263,265,273,274,278,280,290,292,295,314,317,323,325,334,337,338,343,346,365,378,383,385,389,397,400,407,409,411,414,418,455,460,464,466,478,479,486,498,502,504,522,524,525,538,541,543,553,559,562,5... | [37,43,80,84,151,193,206,212,216,322,366,378,489,534,548,561,627,651,656,695,718,747,816,875,926,932,935,1017,1019,1024,1057,1060,1070,1100,1252,1309,1354,1370,1380,1423,1454,1603,1617,1683,1701,1750,1790,1873,1923,1957,1980,2029] | -1 |
0 | CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 | [0,2,14,15,18,19,25,27,33,34,44,47,52,55,56,59,61,65,67,69,71,72,74,75,82,95,97,99,101,103,104,105,109,111,112,117,120,121,122,133,134,135,142,145,148,151,156,161,162,166,170,171,173,174,181,185,191,193,194,196,197,198,202,212,217,223,227,229,231,234,235,249,251,253,260,261,274,277,278,281,286,294,295,297,303,305,306,3... | 0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,... | [57,83,85,86,95,96,100,101,105,108,109,111,114,116,118,122,123,125,126,128,129,132,137,138,145,146,147,148,149,152,153,154,155,157,158,159,160,161,162,163,164,165] | [4,15,23,59,81,94,114,117,157,235,314,316,323,324,328,339,343,345,441,455,464,479,504,510,553,579,584,593,707,708,734,800,816,821,832,843,863,866,868,889,893,894,917,926,952,968,990,998,1014,1039,1040,1074,1083,1129,1136,1145,1152,1159,1188,1191,1201,1227,1238,1314,1317,1327,1339,1358,1364,1395,1399,1407,1409,1460,1510... | [1,13,79,80,147,195,248,251,294,361,620,646,649,650,656,695,802,807,813,821,881,926,932,950,1019,1028,1039,1057,1087,1088,1104,1196,1199,1317,1325,1349,1357,1380,1391,1468,1573,1597,1624,1668,1670,1718,1750,1855,1873,1877,1917,1951,1981,2000] | -1 |
0 | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | [1,2,3,4,5,9,10,12,14,16,17,18,19,21,23,24,27,30,34,35,37,38,39,41,42,47,48,50,51,52,53,55,57,59,61,62,64,65,66,67,68,69,71,74,76,77,78,80,81,82,83,86,88,89,90,92,93,98,99,101,103,104,107,109,110,111,112,115,117,118,120,123,124,125,126,127,129,131,132,133,134,136,137,139,140,142,144,145,147,149,150,152,153,155,156,157,... | 0,1,0,0,6,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,... | [32,33,36,51,55,58,59,60,61,64,67,69,73,81,82,83,84,88,94,96,98,100,101,102,104,105,106,108,111,112,114,115,117,120,124,127,129,130,131,133,136,137,140,142,143,144,146,148,149,150,151,153,155,156,158,159,160,161,162,163,164,165] | [0,4,11,14,15,33,36,37,49,55,58,59,73,79,81,84,86,89,92,94,95,96,100,104,112,117,121,125,129,131,135,136,148,154,157,166,167,172,176,181,186,187,188,195,197,200,202,207,219,223,224,228,240,245,250,259,261,262,263,267,269,274,276,280,289,291,309,312,314,315,319,322,324,325,330,334,338,345,346,348,350,358,360,362,368,378... | [80,98,162,207,294,350,368,413,469,650,675,722,805,833,875,926,936,982,1019,1027,1057,1152,1171,1292,1309,1362,1380,1476,1521,1569,1595,1607,1620,1642,1683,1726,1800,1873,1966,2000] | -1 |
0 | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | [1,2,3,6,10,12,14,16,19,21,22,23,24,25,27,30,34,35,37,38,39,41,42,43,45,47,48,49,51,53,55,56,59,60,61,62,64,66,67,68,69,70,71,74,76,78,80,81,82,83,84,86,88,89,90,92,93,94,95,98,99,100,101,102,103,104,107,109,111,112,113,117,121,122,124,125,126,127,129,131,132,135,136,137,139,140,141,142,144,145,148,149,150,152,153,154,... | 0,1,0,0,6,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,... | [32,33,36,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,86,88,91,93,94,96,97,98,100,101,102,104,105,106,108,109,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,136,137,138,140,142,143,144,146,147,148,149,150,151,153,155,156,157,158,159,160,161,162,163,164,165] | [0,4,11,14,15,23,33,36,49,50,55,59,60,71,73,79,81,84,86,89,94,95,96,104,117,121,125,131,135,136,148,157,166,172,176,181,186,187,188,195,197,199,202,204,207,219,224,228,250,259,262,263,267,269,270,274,276,280,289,291,309,312,314,315,319,322,323,324,325,329,330,334,338,344,345,346,348,350,358,360,362,368,385,393,397,402,... | [13,80,162,207,294,350,404,437,469,486,650,675,695,722,739,805,833,841,875,926,935,936,982,990,1005,1008,1019,1027,1057,1064,1126,1145,1152,1171,1330,1362,1380,1476,1486,1521,1569,1607,1624,1642,1683,1712,1726,1873,1911,1966,2000] | -1 |
0 | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | [0,5,8,9,11,12,14,18,20,21,22,24,26,27,29,31,33,34,35,40,41,44,49,51,52,53,56,57,65,68,69,71,72,74,81,83,84,86,90,93,94,99,102,103,104,105,106,107,110,112,116,118,122,123,124,125,126,129,139,140,141,143,149,150,151,154,157,159,161,163,166,168,172,176,180,183,184,187,191,194,195,196,197,200,202,205,209,212,213,214,216,2... | 0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1,0,0,0,0,0,3,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,4,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,2,0,1,... | [65,66,74,80,84,85,90,91,92,97,98,100,108,110,111,112,116,117,118,121,122,125,137,141,142,145,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165] | [4,15,49,58,60,81,84,86,96,115,117,125,153,205,212,235,251,259,274,278,281,317,319,322,323,324,325,328,338,339,343,345,356,383,389,407,441,444,455,464,466,478,495,508,510,519,528,544,556,574,579,593,633,636,651,657,700,708,713,734,756,784,816,853,863,866,871,882,889,913,968,980,983,997,998,1004,1040,1074,1108,1136,1146... | [1,80,114,140,210,283,318,319,378,389,448,575,650,674,807,881,914,973,1057,1088,1091,1142,1155,1171,1199,1308,1380,1417,1452,1476,1503,1657,1712,1728,1750,1769,1866,1873,1917,1951,2017] | -1 |
0 | CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O | [1,2,3,4,5,7,8,9,10,11,13,14,15,16,18,19,20,21,23,24,25,27,29,30,31,33,34,35,36,41,42,43,44,46,47,48,49,50,52,54,55,56,57,58,59,60,61,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,87,88,89,90,92,94,95,98,99,100,102,103,105,109,112,114,115,116,117,118,119,122,123,124,125,126,128,129,131,132,135,136,137,138... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,... | [19,66,75,79,83,85,90,91,92,93,96,97,98,101,105,108,110,111,112,114,117,120,121,122,127,128,129,131,135,137,139,142,143,144,145,148,149,150,152,155,156,157,158,159,160,161,162,163,164,165] | [4,15,23,30,34,39,44,51,54,57,58,59,70,75,76,80,81,84,85,92,96,99,100,101,107,109,114,115,117,118,120,132,133,145,149,153,157,162,190,196,202,212,217,224,235,245,247,252,258,259,260,261,266,275,278,286,289,290,297,314,317,318,319,322,323,324,325,330,333,334,337,338,339,342,343,345,355,358,360,370,373,375,376,379,382,38... | [67,80,112,183,200,294,380,469,622,679,716,807,854,878,926,935,1019,1057,1060,1088,1125,1145,1149,1159,1199,1257,1292,1295,1339,1340,1380,1423,1454,1460,1508,1608,1631,1647,1681,1689,1747,1750,1801,1873,1980,1983,2039] | -1 |
0 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | [0,5,8,10,11,12,14,15,16,23,24,29,33,35,37,38,39,41,46,47,48,49,50,53,54,56,58,59,61,62,64,65,66,67,68,69,71,72,75,76,77,79,80,81,85,87,89,92,93,95,96,97,100,101,102,107,109,113,115,117,119,120,121,122,125,126,129,131,137,138,139,140,141,144,145,146,147,148,149,151,156,158,161,162,163,165,167,172,173,174,176,177,179,18... | 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,... | [26,42,50,57,66,72,74,76,82,83,87,89,91,96,99,101,104,105,107,108,109,112,115,116,120,123,127,128,129,131,132,134,136,137,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165] | [4,15,23,30,34,44,47,51,55,57,58,59,67,69,70,75,80,81,84,85,92,99,101,104,109,112,114,115,117,125,132,148,153,155,157,162,167,176,181,197,212,219,223,224,225,234,250,252,259,260,264,266,268,273,274,275,278,280,289,314,323,324,328,333,334,337,338,339,342,345,350,360,373,375,376,378,379,382,383,389,393,394,408,417,421,42... | [17,32,80,84,222,240,314,403,476,519,547,622,650,656,664,679,703,706,753,781,787,807,849,926,937,967,1009,1019,1057,1060,1070,1120,1186,1223,1257,1274,1285,1292,1380,1436,1489,1612,1664,1679,1700,1730,1794,1810,1831,1873,1917,1928,1929,1934,1938,1984,1997,2015,2021] | -1 |
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