SMILES stringlengths 8 202 | Property float64 0 1 | Assay_ID stringlengths 12 13 | RegressionProperty float64 -52 2.4M | LogRegressionProperty float64 2.62 9.5 ⌀ | Relation stringclasses 3
values | AssayType stringclasses 3
values | fingerprints stringlengths 6.14k 6.15k | descriptors stringlengths 1.49k 2.09k | motifs stringclasses 1
value | graph stringlengths 952 12k |
|---|---|---|---|---|---|---|---|---|---|---|
CN1C(C(=O)Nc2nc3ccccc3s2)C(=O)c2ccccc2S1(=O)=O | 1 | CHEMBL763161 | 57 | 7.244125 | = | B | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.734790879314687, -3.9301146646930376, 12.734790879314687, 0.023194339464181146, 0.6796440846534235, 387.4420000000001, 374.33800000000014, 387.034747896, 132, 0, 0.2521282810946907, -0.3001213903833842, 0.3001213903833842, 0.2521282810946907, 1.1538461538461537, 1.8461538461538463, 2.6153846153846154, 1.70266833219... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [2, 15], [15, 17], [18, 19], [20, 21], [22, 23], [23, 1], [14, 6], [22, 17], [13, 8]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [23, 25]], []], 'node_types': ['C', 'N'... |
CN1C(C(=O)Nc2ccc(Cl)cc2)C(=O)c2ccc3ccccc3c2S1(=O)=O | 0 | CHEMBL763161 | -10 | null | = | B | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.151781073463974, -4.0429098167044595, 13.151781073463974, 0.021348261526833223, 0.65184767046441, 414.8700000000001, 399.75000000000017, 414.04410563999994, 142, 0, 0.2503475394385299, -0.324285725031061, 0.324285725031061, 0.2503475394385299, 1.0357142857142858, 1.7142857142857142, 2.4285714285714284, 1.7997491525... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [9, 11], [2, 13], [13, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [25, 1], [12, 6], [24, 15], [23, 18]], [[3, 4], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26], [25, 27]], []], 'no... |
Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1 | 0 | CHEMBL763161 | 9 | 8.045757 | = | B | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.541015290375409, -3.9271207063072135, 12.541015290375409, 0.0019290385907453356, 0.8133052420798683, 335.3410000000001, 322.237, 335.05759151600006, 120, 0, 0.25159033666398706, -0.3595414892174884, 0.3595414892174884, 0.25159033666398706, 1.3478260869565217, 2.0434782608695654, 2.6956521739130435, 1.99982402831725... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 10], [11, 12], [13, 14], [15, 16], [16, 19], [19, 20], [21, 22], [22, 1], [19, 7], [15, 10]], [[1, 2], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [16, 18], [3, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'O... |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)N(S)S(=O)(=O)c2cc(Cl)sc21 | 1 | CHEMBL763161 | 74 | 7.130768 | = | B | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.628217120181407, -4.151739497303018, 12.628217120181407, 0.03044998040368463, 0.5305211313362648, 457.76900000000006, 450.71300000000014, 455.863352744, 132, 0, 0.2766670568013212, -0.32374385631238317, 0.32374385631238317, 0.2766670568013212, 1.24, 1.92, 2.56, 2.0324802630694436, 1005.9433169373424, 18.51614337901... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [6, 8], [9, 10], [1, 11], [11, 12], [12, 14], [14, 15], [14, 16], [16, 19], [19, 20], [21, 22], [21, 23], [23, 24], [9, 3], [24, 11]], [[0, 1], [3, 4], [5, 6], [8, 9], [12, 13], [16, 17], [16, 18], [20, 21], [24, 19]], []], 'node_types': ['O', 'C', 'N', 'C', 'C', 'C... |
Cc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ccccn1)C2=O | 0 | CHEMBL763161 | 39 | 7.408935 | = | B | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.670544532627867, -3.9313915396405474, 12.670544532627867, 0.02765820525741214, 0.8255409704123895, 345.38000000000005, 330.26000000000005, 345.07832696, 124, 0, 0.25149962009690313, -0.30888378660104593, 0.30888378660104593, 0.25149962009690313, 1.25, 2.0, 2.6666666666666665, 2.0238909921743042, 925.5936390318096, ... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [7, 10], [10, 11], [10, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [12, 22], [6, 1], [21, 16], [22, 4]], [[1, 2], [3, 4], [5, 6], [7, 8], [7, 9], [13, 14], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'S... |
CN1C(=O)C(C(=O)Nc2ccccc2)c2c(ccc3ccccc23)S1(=O)=O | 0 | CHEMBL763161 | 13 | 7.886057 | = | B | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.987491969009827, -3.9969069927353655, 12.987491969009827, 0.017118816662467173, 0.6931280891211885, 380.4250000000001, 364.2970000000001, 380.08307799199997, 136, 0, 0.2660956725672062, -0.32510819117057654, 0.32510819117057654, 0.2660956725672062, 0.9629629629629629, 1.6296296296296295, 2.3703703703703702, 1.93398... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [4, 14], [15, 16], [17, 18], [19, 20], [21, 22], [15, 24], [24, 1], [13, 8], [23, 14], [23, 18]], [[2, 3], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [24, 26]], []], 'node_types'... |
Cc1cc2c(s1)S(=O)(=O)NC(=O)C2C(=O)Nc1ccc(Cl)cc1 | 1 | CHEMBL763161 | 96 | 7.017729 | = | B | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0... | [12.45074546485261, -3.8937911091000017, 12.45074546485261, 0.005422335600907102, 0.7928466858292825, 370.83900000000006, 359.7510000000001, 369.984876512, 120, 0, 0.2734063467440077, -0.32510643516930365, 0.32510643516930365, 0.2734063467440077, 1.3043478260869565, 1.9565217391304348, 2.608695652173913, 1.964327899021... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 9], [9, 10], [10, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [19, 21], [5, 1], [22, 16], [12, 3]], [[1, 2], [3, 4], [6, 7], [6, 8], [10, 11], [13, 14], [16, 17], [18, 19], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'S', 'S', 'O', 'O', 'N... |
Cn1c(C(=O)Nc2ccccn2)c(O)c2ccccc2c1=O | 1 | CHEMBL763161 | 60 | 7.221849 | = | B | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.380821523053665, -0.5957842025699163, 12.380821523053665, 0.10245086923658353, 0.7558757979306512, 295.29800000000006, 282.19399999999996, 295.09569127599997, 110, 0, 0.2769230210365437, -0.5048935869022501, 0.5048935869022501, 0.2769230210365437, 1.1363636363636365, 1.8181818181818181, 2.5, 2.14663946789325, 917.0... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [12, 13], [12, 14], [15, 16], [17, 18], [19, 20], [20, 1], [11, 6], [19, 14]], [[3, 4], [6, 7], [8, 9], [10, 11], [2, 12], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'N... |
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