diff options
Diffstat (limited to 'export/pa_carcinogenicity.csv')
| -rw-r--r-- | export/pa_carcinogenicity.csv | 1206 |
1 files changed, 603 insertions, 603 deletions
diff --git a/export/pa_carcinogenicity.csv b/export/pa_carcinogenicity.csv index 36f79d9..1a3815b 100644 --- a/export/pa_carcinogenicity.csv +++ b/export/pa_carcinogenicity.csv @@ -1,603 +1,603 @@ -SMILES,Carcinogenicity.json,Probability(0),Probability(1),Nr Neighbors,Warnings -5be09868ca626912469b13e3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13e4,Active,,,4, -5be09868ca626912469b13e5,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13e6,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13e7,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13e8,Active,,,2, -5be09868ca626912469b13e9,Active,,,2, -5be09868ca626912469b13ea,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be05cdfca62690ccff8b413,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13eb,Active,,,4, -5be09868ca626912469b13ec,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13ed,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0971bca6269115aca0a53,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13ee,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13ef,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13f0,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be05d9eca62690d88d701e4,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13f1,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13f2,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13f3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09868ca626912469b13f4,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b13f5,Active,,,2, -5be09869ca626912469b13f6,Active,,,2, -5be09869ca626912469b13f7,Active,,,2, -5be09869ca626912469b13f8,Active,,,2, -5be09869ca626912469b13f9,Active,,,3, -5be09869ca626912469b13fa,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b13fb,Active,,,2, -5be09869ca626912469b13fc,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b13fd,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b13fe,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b13ff,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1400,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09869ca626912469b1401,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1402,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1403,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1404,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1405,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09869ca626912469b1406,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1407,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1408,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1409,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b140a,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09869ca626912469b140b,Inactive,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b140c,Active,,,2, -5be09869ca626912469b140d,Active,,,2, -5be09869ca626912469b140e,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b140f,Active,,,2, -5be09869ca626912469b1410,Active,,,4, -5be09869ca626912469b1411,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1412,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1413,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1414,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09869ca626912469b1415,Inactive,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1416,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1417,Active,,,2, -5be09869ca626912469b1418,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1419,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09869ca626912469b141a,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09869ca626912469b141b,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b141c,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b141d,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b141e,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b141f,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1420,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09720ca6269115aca0b22,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1421,Active,,,2, -5be09869ca626912469b1422,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1423,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1424,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1425,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1426,Active,,,2, -5be09869ca626912469b1427,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1428,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b1429,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b142a,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be05d8eca62690d88d6fe8c,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09869ca626912469b142b,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b142c,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b142d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b142e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b142f,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1430,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1431,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1432,Active,,,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1433,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1434,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986aca626912469b1435,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1436,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986aca626912469b1437,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986aca626912469b1438,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986aca626912469b1439,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b143a,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b143b,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b143c,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b143d,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b143e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b143f,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1440,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1441,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1442,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1443,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1444,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1445,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1446,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1447,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986aca626912469b1448,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1449,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986aca626912469b144a,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b144b,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b144c,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986aca626912469b144d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b144e,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b144f,Active,,,2, -5be0986aca626912469b1450,Active,,,2, -5be0986aca626912469b1451,Active,,,2, -5be0986aca626912469b1452,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1453,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1454,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1455,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1456,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b1457,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986aca626912469b1458,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986aca626912469b1459,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b145a,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b145b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b145c,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b145d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b145e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986aca626912469b145f,Active,,,2, -5be0986bca626912469b1460,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1461,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1462,Active,,,2, -5be0986bca626912469b1463,Active,,,2, -5be0986bca626912469b1464,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1465,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1466,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1467,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1468,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1469,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b146a,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b146b,Active,,,2, -5be0986bca626912469b146c,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b146d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b146e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b146f,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1470,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1471,Active,,,2, -5be0986bca626912469b1472,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1473,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1474,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be05d6dca62690d88d6f709,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986bca626912469b1475,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1476,Active,,,2, -5be0986bca626912469b1477,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1478,Active,,,2, -5be0986bca626912469b1479,Active,,,2, -5be0986bca626912469b147a,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b147b,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b147c,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b147d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b147e,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b147f,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1480,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1481,Active,,,3, -5be0986bca626912469b1482,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1483,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1484,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986bca626912469b1485,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1486,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1487,Active,,,2, -5be0986bca626912469b1488,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1489,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b148a,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b148b,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b148c,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b148d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b148e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b148f,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1490,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1491,Active,,,3, -5be0986bca626912469b1492,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986bca626912469b1493,Active,,,3, -5be0986bca626912469b1494,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b1495,Active,,,2, -5be0986cca626912469b1496,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b1497,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b1498,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986cca626912469b1499,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b149a,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b149b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b149c,Inactive,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b149d,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b149e,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b149f,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a0,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a2,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a4,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a5,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986cca626912469b14a6,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14a7,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986cca626912469b14a8,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986cca626912469b14a9,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14aa,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14ab,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14ac,Active,,,2, -5be0986cca626912469b14ad,Active,,,2, -5be0986cca626912469b14ae,Active,,,2, -5be0986cca626912469b14af,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b0,Active,,,2, -5be0986cca626912469b14b1,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b2,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b4,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b5,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b6,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b7,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b8,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14b9,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14ba,Active,,,2, -5be0986cca626912469b14bb,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14bc,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14bd,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14be,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986cca626912469b14bf,Active,,,2, -5be0986cca626912469b14c0,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14c1,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14c2,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14c3,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986cca626912469b14c4,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14c5,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14c6,Active,,,3, -5be0986cca626912469b14c7,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986cca626912469b14c8,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986cca626912469b14c9,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14ca,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14cb,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986cca626912469b14cc,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14cd,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986cca626912469b14ce,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14cf,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986dca626912469b14d0,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14d1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14d2,Active,,,2, -5be0986dca626912469b14d3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14d4,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14d5,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14d6,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14d7,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986dca626912469b14d8,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986dca626912469b14d9,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14da,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14db,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986dca626912469b14dc,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14dd,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986dca626912469b14de,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14df,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e0,Active,,,3, -5be0986dca626912469b14e1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e3,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e4,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e5,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e6,Active,,,3, -5be0986dca626912469b14e7,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e8,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14e9,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14ea,Active,,,2, -5be0986dca626912469b14eb,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14ec,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14ed,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14ee,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14ef,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f0,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f1,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f2,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f4,Active,,,3, -5be0986dca626912469b14f5,Active,,,3, -5be0986dca626912469b14f6,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f7,Active,,,2, -5be0986dca626912469b14f8,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14f9,Active,,,2, -5be0986dca626912469b14fa,Active,,,2, -5be0986dca626912469b14fb,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14fc,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b14fd,Active,,,2, -5be0986dca626912469b14fe,Active,,,3, -5be0986dca626912469b14ff,Active,,,2, -5be0986dca626912469b1500,Active,,,2, -5be0986dca626912469b1501,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b1502,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b1503,Active,,,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b1504,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b1505,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986dca626912469b1506,Active,,,2, -5be0986eca626912469b1507,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1508,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1509,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b150a,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b150b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b150c,Active,,,2, -5be0986eca626912469b150d,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b150e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b150f,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1510,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1511,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1512,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1513,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986eca626912469b1514,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1515,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1516,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1517,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1518,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986eca626912469b1519,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986eca626912469b151a,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986eca626912469b151b,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986eca626912469b151c,Active,,,2, -5be0986eca626912469b151d,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b151e,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b151f,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1520,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1521,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986eca626912469b1522,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1523,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1524,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1525,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1526,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1527,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1528,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1529,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b152a,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b152b,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be0986eca626912469b152c,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b152d,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b152e,Active,,,2, -5be0986eca626912469b152f,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1530,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1531,Active,,,2, -5be0986eca626912469b1532,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1533,Active,,,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1534,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1535,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1536,Active,,,2, -5be0986eca626912469b1537,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1538,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b1539,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b153a,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986eca626912469b153b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b153c,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986eca626912469b153d,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986eca626912469b153e,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b153f,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1540,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1541,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1542,Active,,,2, -5be0986fca626912469b1543,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1544,Active,,,2, -5be0986fca626912469b1545,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1546,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1547,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1548,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1549,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b154a,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b154b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b154c,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986fca626912469b154d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b154e,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b154f,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1550,Active,,,2, -5be0986fca626912469b1551,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1552,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1553,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986fca626912469b1554,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1555,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986fca626912469b1556,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1557,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1558,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1559,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b155a,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b155b,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b155c,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b155d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b155e,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b155f,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1560,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1561,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1562,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1563,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1564,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1565,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1566,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1567,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986fca626912469b1568,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1569,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b156a,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b156b,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b156c,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b156d,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b156e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b156f,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1570,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1571,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be0986fca626912469b1572,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1573,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1574,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1575,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be0986fca626912469b1576,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1577,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1578,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1579,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b157a,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b157b,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b157c,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b157d,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b157e,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b157f,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1580,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1581,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1582,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1583,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1584,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1585,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1586,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1587,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1588,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1589,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b158a,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b158b,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b158c,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b158d,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b158e,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b158f,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1590,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1591,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1592,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1593,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b1594,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1595,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1596,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1597,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b1598,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b1599,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b159a,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b159b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b159c,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b159d,Inactive,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b159e,Inactive,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b159f,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b15a0,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b15a1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b15a2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b15a3,Inactive,,,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b15a4,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b15a5,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09870ca626912469b15a6,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b15a7,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b15a8,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09870ca626912469b15a9,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09870ca626912469b15aa,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15ab,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15ac,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15ad,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15ae,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15af,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15b0,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15b1,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15b2,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15b3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15b4,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15b5,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15b6,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15b7,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15b8,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15b9,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15ba,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15bb,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15bc,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15bd,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15be,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15bf,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15c0,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15c1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15c2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15c3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15c4,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15c5,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15c6,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15c7,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15c8,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15c9,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15ca,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15cb,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15cc,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15cd,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15ce,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15cf,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d0,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15d1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d4,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d5,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09871ca626912469b15d6,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d7,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15d8,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09871ca626912469b15d9,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15da,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09871ca626912469b15db,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15dc,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15dd,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15de,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15df,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15e0,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15e1,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15e2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b15e3,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15e4,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15e5,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15e6,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15e7,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15e8,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15e9,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15ea,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15eb,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15ec,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15ed,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b15ee,Inactive,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15ef,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f0,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f4,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f5,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b15f6,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f7,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f8,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15f9,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b15fa,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15fb,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15fc,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b15fd,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b15fe,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b15ff,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b1600,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b1601,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b1602,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b1603,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b1604,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b1605,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b1606,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b1607,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b1608,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b1609,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b160a,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b160b,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b160c,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09872ca626912469b160d,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09872ca626912469b160e,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b160f,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09872ca626912469b1610,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1611,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1612,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09873ca626912469b1613,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1614,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1615,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1616,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1617,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1618,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1619,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b161a,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b161b,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b161c,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09873ca626912469b161d,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09873ca626912469b161e,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09873ca626912469b161f,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1620,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1621,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1622,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1623,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1624,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1625,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09873ca626912469b1626,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1627,Inactive,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1628,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1629,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b162a,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b162b,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b162c,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b162d,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b162e,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b162f,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1630,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1631,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1632,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. -5be09873ca626912469b1633,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. -5be09873ca626912469b1634,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1635,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. -5be09873ca626912469b1636,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +SMILES,Carcinogenicity,Probability(0),Probability(1),Nr Neighbors,Warnings +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4, +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,2, +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,2, +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4, +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2[C@H]1[C@H](O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,Active,,,2, +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,Active,,,2, +C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,Active,,,2, +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,2, +C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,3, +OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,2, +C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C1OCC2=CCN3C2C(O1)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,Inactive,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C,Active,,,2, +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,Active,,,2, +C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C,Active,,,2, +C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4, +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],Inactive,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C,Active,,,2, +CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,Active,,,2, +CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,Active,,,2, +Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],Active,,,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC[N+]12CCC(C2C(=CC1)CO)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CC[N+]2(C1C(O)CC2)CC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C,Active,,,2, +CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C,Active,,,2, +CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C,Active,,,2, +CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COCC1=CCN2C1C(O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO,Active,,,2, +C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,Active,,,2, +C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3,Active,,,2, +OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-],Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C=C(/C)\C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C,Active,,,2, +COCC1=CCN2C1[C@H](OC)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2C1[C@@H](CC2)OC(=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C,Active,,,2, +CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-],Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C,Active,,,2, +O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C,Active,,,2, +C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,2, +O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3,Active,,,3, +CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C,Active,,,2, +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C,Active,,,3, +COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C,Active,,,3, +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C,Active,,,2, +SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(=O)C1=CCN2[C@H]1[C@H](O)CC2,Inactive,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-],,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-],Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,2, +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C,Active,,,2, +C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO,Active,,,2, +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C,Active,,,2, +C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC1CCN2C1C(=CC2)COC(=O)c1ccccc1,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C,Active,,,2, +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CC[N+]2(C1C(O)CC2)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C,Active,,,2, +CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3, +CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,Active,,,2, +OC/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,Active,,,3, +CC(=O)OCC1=CCN2C1C(O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C,Active,,,3, +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,Active,,,2, +CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C,Active,,,3, +C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C,Active,,,3, +CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C,Active,,,2, +CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,Active,,,2, +C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,Active,,,2, +CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C,Active,,,2, +CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C,Active,,,3, +C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C,Active,,,2, +C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C,Active,,,2, +CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3,Active,,,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C,Active,,,2, +O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,2, +OC1CCN2C1C(=CC2)COc1ccc[nH]1,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,Active,,,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,Active,,,2, +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C,Active,,,2, +CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C,Active,,,2, +OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,Active,,,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C,Active,,,2, +CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C,Active,,,2, +C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,Active,,,2, +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C,Active,,,2, +CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23,Active,,,5,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC1=CCN(C)CC[C@H](C1=O)O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,Active,,,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,Active,,,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C,Active,,,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2,Inactive,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,Inactive,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],Inactive,,,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,Active,,,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1,Inactive,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCOCc1ccn2c1[C@H](OCC)CC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)C=C(C[C@H]1C)C)CC3,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,Active,,,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC=C(C(=O)OCC1C(O)CN2C1CCC2)C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +CC(=O)OC[C@@H]1CCN2[C@H]1CCC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C,Inactive,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCCC(=O)OCC1CCN2C1CCC2,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set. +C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C,Active,,,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. +COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset. +C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C,Active,,,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain. |