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 |
|---|---|---|---|---|---|---|---|---|---|---|
Clc1ccccc1NN(Cc1ccncc1)c1ccccc1Cl | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.364227485232775, 0.6224965356512976, 6.364227485232775, 0.6224965356512976, 0.6263866407715126, 344.245, 329.125, 343.06430284, 116, 0, 0.07616806011998709, -0.2965162398717606, 0.2965162398717606, 0.07616806011998709, 0.8260869565217391, 1.4782608695652173, 2.1739130434782608, 1.933394202656808, 777.9851782759534, ... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [8, 16], [17, 18], [19, 20], [21, 22], [6, 1], [15, 10], [21, 16]], [[1, 2], [3, 4], [5, 6], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', '... |
NCCCc1ccc2oc3ccccc3c2c1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0... | [5.787189783320736, 0.7402497480473671, 5.787189783320736, 0.7402497480473671, 0.7408213799264508, 225.291, 210.17099999999994, 225.1153641, 86, 0, 0.13494018940747712, -0.4560664821253913, 0.4560664821253913, 0.13494018940747712, 0.9411764705882353, 1.7647058823529411, 2.6470588235294117, 2.158564272088923, 654.130179... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [16, 4], [15, 7], [14, 9]], [[4, 5], [6, 7], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.... |
O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [13.179999857468715, -4.86981326719353, 13.179999857468715, 0.024591492078414934, 0.48385099087126404, 486.456, 462.26400000000007, 486.174197328, 184, 0, 0.4159358464338856, -0.4102091379361986, 0.4159358464338856, 0.4102091379361986, 0.8823529411764706, 1.5294117647058822, 2.1470588235294117, 1.4425514862782622, 992.... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [21, 23], [21, 24], [25, 26], [26, 27], [27, 28], [27, 29], [27, 30], [16, 32], [13, 33], [8, 3], [33, 9], [32, 13], [31, 18]], [[0, 1], [3... |
COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O)c1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.406077176240867, -1.271562736205594, 12.406077176240867, 0.3249964044259681, 0.9425239323510566, 300.31, 284.182, 300.099773612, 114, 0, 0.19882721516093443, -0.49675547088885835, 0.49675547088885835, 0.19882721516093443, 1.0454545454545454, 1.7727272727272727, 2.5, 1.9955055934703054, 709.9455271880496, 15.6898699... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [13, 14], [12, 15], [16, 17], [17, 19], [19, 20], [21, 2], [19, 7], [16, 9]], [[2, 3], [4, 5], [9, 10], [11, 12], [15, 16], [17, 18], [6, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C'... |
COc1ccccc1CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [12.720823959871266, 0.13790507502358218, 12.720823959871266, 0.13790507502358218, 0.8141511047493074, 379.5040000000001, 350.2720000000001, 379.22597716800004, 148, 0, 0.2534626852129164, -0.4964259304458311, 0.4964259304458311, 0.2534626852129164, 1.0714285714285714, 1.8214285714285714, 2.5714285714285716, 1.37583413... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 19], [20, 21], [22, 23], [16, 25], [25, 26], [13, 27], [7, 2], [27, 9], [26, 13], [24, 19]], [[2, 3], [4, 5], [6, 7], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'n... |
C=CCCC/C=C(/C)C(OCc1ccc(OC)cc1)C(CC=CC(C)C(N)=O)OC | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.253203609677985, -0.3418355168337477, 11.253203609677985, 0.1710840786932062, 0.32439926710458844, 415.5740000000002, 378.27800000000013, 415.272258664, 166, 0, 0.2235557772657205, -0.49676819483991985, 0.49676819483991985, 0.2235557772657205, 1.2, 1.9, 2.466666666666667, 2.8895784190012015, 693.6051041615689, 22.3... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [6, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [14, 17], [8, 19], [19, 20], [20, 21], [22, 23], [23, 24], [23, 25], [25, 26], [19, 28], [28, 29], [18, 11]], [[0, 1], [5, 6], [11, 12], [13, 14], [17, 18], [21, 22], [25, 27]], []], 'node_type... |
c1cc2c(cc1[C@H]1OC[C@@H]3[C@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2 | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.177875173217435, 0.021769048668849766, 6.177875173217435, 0.021769048668849766, 0.8254203175590742, 354.3580000000002, 336.21400000000006, 354.11033829599995, 134, 0, 0.23080037766607414, -0.4535954662169616, 0.4535954662169616, 0.23080037766607414, 0.5769230769230769, 1.0384615384615385, 1.5384615384615385, 1.26665... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [15, 17], [17, 18], [18, 19], [10, 20], [20, 21], [21, 22], [3, 23], [23, 24], [24, 25], [5, 0], [22, 6], [25, 2], [22, 9], [16, 11], [19, 14]], [[0, 1], [2, 3], [4, 5], [11, 12], [13, 14], [15, 16]], []], 'node... |
Cc1cc2c(nc1C)CCCCN2C[C@H](C)ON=C[C@@H](C)[C@H](OCc1ccccc1)C(C)C | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.24221110101511, -0.010420082646363849, 6.24221110101511, 0.010420082646363849, 0.3229368212464526, 451.65500000000014, 410.3270000000003, 451.319877552, 180, 0, 0.14163471005810577, -0.39119238382179405, 0.39119238382179405, 0.14163471005810577, 1.0909090909090908, 1.8484848484848484, 2.5757575757575757, 1.551157316... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [4, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [14, 16], [16, 17], [18, 19], [19, 20], [19, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [21, 30], [30, 31], [30, 32], [6, 1], [29, 24], [12, 3]], [[1, 2], [3, 4], [5, 6], [17, 18]... |
Clc1cccc(N2CCNCC2)c1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.921780439027462, 0.8157709750566897, 5.921780439027462, 0.8157709750566897, 0.736534949218909, 196.68099999999998, 183.57699999999997, 196.076726096, 70, 0, 0.04260986910514948, -0.36894315627743407, 0.36894315627743407, 0.04260986910514948, 1.2307692307692308, 2.0, 2.6923076923076925, 2.138622688761612, 282.0081641... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 1], [11, 6]], [[1, 2], [3, 4], [5, 12]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C'], 'node_features': [[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... |
CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1 | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | A | [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, 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... | [9.412126447686513, 0.27952310719716955, 9.412126447686513, 0.27952310719716955, 0.8437589261286292, 268.35599999999994, 248.19599999999994, 268.14632988, 104, 0, 0.11511803477928553, -0.5079666391747117, 0.5079666391747117, 0.11511803477928553, 0.95, 1.45, 1.9, 2.3760825404738735, 579.8202167358058, 14.535169427003234... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [6, 8], [2, 10], [10, 11], [11, 12], [10, 13], [14, 15], [16, 17], [16, 18], [9, 3], [19, 13]], [[1, 2], [3, 4], [5, 6], [8, 9], [13, 14], [15, 16], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '... |
FC(F)(F)c1ccccc1-c1cncnc1NCCc1c[nH]cn1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0... | [13.230619109175656, -4.445686445881027, 13.230619109175656, 0.04895318930041226, 0.7493875975853, 333.31700000000006, 319.20500000000004, 333.12013010800007, 124, 0, 0.41651046832391403, -0.3690648044456003, 0.41651046832391403, 0.3690648044456003, 1.0833333333333333, 1.9166666666666667, 2.6666666666666665, 1.86997270... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [9, 4], [15, 10], [23, 19]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [19, 20], [22, 23]], []], 'node_types': ['F', 'C', 'F', 'F', 'C', 'C', 'C', '... |
COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4OC)nc4ccccc34)c2c1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 2, 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... | [5.527426868642944, 0.6393338902492942, 5.527426868642944, 0.6393338902492942, 0.363477384461782, 424.50400000000013, 400.31200000000024, 424.189926008, 160, 0, 0.16538159407497577, -0.4967429680665144, 0.4967429680665144, 0.16538159407497577, 0.875, 1.71875, 2.59375, 1.4514504916664037, 1393.5335161029423, 21.91563831... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [21, 22], [23, 24], [25, 26], [27, 28], [8, 30], [31, 2], [30, 5], [29, 12], [20, 15], [29, 24]], [[2, 3], [4, 5], [7, 8], [12, 13], [15, 16], [17, 18], [19, 20], [14, 23]... |
COC(=O)NC(c1ccco1)C(C(C)=O)C(=O)OC | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 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... | [11.683079648526078, -1.198842592592593, 11.683079648526078, 0.2601851851851855, 0.6339178595831524, 269.253, 254.13299999999995, 269.0899372, 104, 0, 0.4069815414603756, -0.4683988948174771, 0.4683988948174771, 0.4069815414603756, 1.263157894736842, 1.9473684210526316, 2.3684210526315788, 3.091086599407397, 452.794481... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [5, 11], [11, 12], [12, 13], [11, 15], [15, 17], [17, 18], [10, 6]], [[2, 3], [6, 7], [8, 9], [12, 14], [15, 16]], []], 'node_types': ['C', 'O', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'O', 'C', 'O', 'O', 'C'], 'node_feat... |
FC(F)(F)c1ccccc1-c1ccc2ncnc(NC3CC3)c2c1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.270450425196096, -4.395008988935082, 13.270450425196096, 0.16030092592592693, 0.7432779666092946, 329.3250000000001, 315.2130000000001, 329.113982108, 122, 0, 0.41650719087503374, -0.366723924828357, 0.41650719087503374, 0.366723924828357, 1.0, 1.7916666666666667, 2.5416666666666665, 1.861518145802103, 901.39472839... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [19, 20], [20, 21], [17, 22], [9, 4], [23, 10], [22, 13], [21, 19]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [22, 23]], []], 'node_types': ['F', 'C', 'F', 'F', 'C', '... |
COc1ccccc1-c1cncnc1N1CCN(C)CC1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.476828231292517, 0.8497013836398758, 5.476828231292517, 0.8497013836398758, 0.8608974070703462, 284.36300000000006, 264.203, 284.16371126, 110, 0, 0.13958921814561004, -0.49611072634550185, 0.49611072634550185, 0.13958921814561004, 1.0476190476190477, 1.8095238095238095, 2.5714285714285716, 1.9969310996435667, 608.7... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [17, 19], [19, 20], [7, 2], [13, 8], [20, 14]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C... |
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.9013529856387, -0.42763038548752896, 12.9013529856387, 0.20652210884353717, 0.5898453885239513, 340.4430000000001, 314.235, 340.19072011209, 132, 0, 0.31792993083560367, -0.4589705767603632, 0.4589705767603632, 0.31792993083560367, 1.0, 1.52, 2.04, 1.8051530372178037, 706.8113110126089, 17.863596551749424, 15.19653... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [2, 4], [4, 5], [2, 6], [6, 7], [7, 8], [8, 9], [9, 11], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [24, 11], [17, 12], [24, 19]], [[9, 10], [12, 13], [14, 15], [16, 17], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'N+', 'C', 'C',... |
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2c[nH]nc2c1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.602808878180902, -1.4598425820945657, 12.602808878180902, 0.20255863147728181, 0.40556622561027494, 419.05100000000016, 411.99500000000023, 416.9241518040001, 128, 0, 0.33764631083779373, -0.47758128339073314, 0.47758128339073314, 0.33764631083779373, 1.0, 1.64, 2.28, 2.080626391336726, 1032.5237553013778, 18.30060... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [4, 5], [4, 6], [6, 7], [8, 9], [8, 10], [10, 11], [12, 13], [13, 15], [15, 16], [16, 17], [18, 19], [20, 21], [21, 22], [23, 24], [12, 3], [23, 19]], [[0, 1], [3, 4], [6, 8], [10, 12], [13, 14], [17, 18], [19, 20], [22, 23], [24, 16]], []], 'node_types': ['O', 'C', 'O', 'C', 'C', ... |
Cc1[nH]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc2ccccc2c1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.579673336557354, -0.5427301692281843, 12.579673336557354, 0.10237475854539357, 0.5585765581812291, 357.37300000000005, 342.25300000000016, 357.12257472000005, 132, 0, 0.3015690911856754, -0.2902278592848841, 0.3015690911856754, 0.2902278592848841, 1.0, 1.7407407407407407, 2.5185185185185186, 1.6774119574634376, 122... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [7, 8], [9, 10], [3, 12], [12, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [26, 17], [11, 6], [25, 20]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26], [14, 1]], []], 'node_types'... |
NCCCCC(=O)O | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.833307823129251, -0.7375462962962962, 9.833307823129251, 0.24722222222222223, 0.5168472924546186, 117.14799999999998, 106.05999999999997, 117.078978592, 48, 0, 0.3028404086507395, -0.48123038503659377, 0.48123038503659377, 0.3028404086507395, 1.5, 2.125, 2.5, 2.822354554248032, 72.82892142331043, 6.405777393935816, ... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7]], [[5, 6]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'C', 'O', 'O'], 'node_features': [[0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0]... |
OCCN(CO)CO | 1 | CHEMBL1614110 | 1,995.3 | 5.699992 | = | A | [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, 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, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [8.311944444444444, -0.21124999999999994, 8.311944444444444, 0.040555555555555456, 0.3831433616055723, 121.13599999999998, 110.04799999999999, 121.073893212, 50, 0, 0.09745115298047966, -0.39504154756394594, 0.39504154756394594, 0.09745115298047966, 1.0, 1.5, 1.625, 3.0743734120651833, 46.548081406642986, 6.40577739393... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [3, 6], [6, 7]], [], []], 'node_types': ['O', 'C', 'C', 'N', 'C', 'O', 'C', 'O'], 'node_features': [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.... |
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ... | [6.221334127654702, 0.8773075604085576, 6.221334127654702, 0.8773075604085576, 0.20936732950759257, 456.6780000000002, 416.35800000000023, 456.32420012018, 178, 0, 0.2142744434949224, -0.39784915042863905, 0.39784915042863905, 0.2142744434949224, 0.5294117647058824, 0.8823529411764706, 1.2941176470588236, 1.15078980742... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [23, 25], [26, 27], [26, 28], [29, 30], [31, 32], [11, 1], [33, 22], [10, 5], [33, 28]], [[1, 2], [3, 5], [6, 7], [8, 9], [10, 11... |
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.842692945265545, 0.18050784202569936, 12.842692945265545, 0.18050784202569936, 0.8593877710014296, 344.48400000000004, 320.29200000000003, 344.16708238800004, 128, 0, 0.26998125649720334, -0.34660582593606504, 0.34660582593606504, 0.26998125649720334, 1.3333333333333333, 2.25, 3.0, 1.4302805758783461, 710.437013102... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [15, 22], [12, 23], [5, 1], [23, 8], [22, 12], [21, 17]], [[2, 3], [4, 5], [6, 7], [17, 18], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C... |
O=C(c1ccco1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.41125027582924, 0.04292923172203644, 12.41125027582924, 0.04292923172203644, 0.8540620320520269, 338.45100000000014, 312.24300000000005, 338.199428072, 132, 0, 0.28904350070120927, -0.4591971212768644, 0.4591971212768644, 0.28904350070120927, 0.92, 1.6, 2.24, 1.2860043137306116, 677.950833237678, 17.11467340730599,... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [13, 21], [21, 22], [10, 23], [23, 24], [6, 2], [24, 7], [22, 10], [20, 15]], [[0, 1], [2, 3], [4, 5], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['O', 'C', 'C', 'C... |
Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c3c2CCC3)cc1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [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, 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... | [12.40068216175359, -3.671203703703704, 12.40068216175359, 0.19456349206349222, 0.9096577833828758, 304.3710000000001, 288.243, 304.088163372, 110, 0, 0.26140257225066943, -0.32581045097215167, 0.32581045097215167, 0.26140257225066943, 1.1428571428571428, 1.8571428571428572, 2.5714285714285716, 2.002605627477464, 836.2... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 8], [8, 9], [10, 11], [11, 13], [13, 14], [15, 16], [16, 17], [17, 18], [4, 19], [20, 1], [15, 9], [18, 14]], [[1, 2], [3, 4], [5, 6], [5, 7], [9, 10], [11, 12], [14, 15], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'S', 'O', 'O', 'N', 'C', 'C', 'C', 'O', 'N... |
COc1ccc2[nH]cc(CCNc3ncncc3-c3c(C)noc3C)c2c1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.3386652193246285, 0.7336822089947089, 5.3386652193246285, 0.7336822089947089, 0.540128401670752, 363.4210000000001, 342.2530000000001, 363.16952491200004, 138, 0, 0.1414315919238326, -0.4967429680665144, 0.4967429680665144, 0.1414315919238326, 1.2592592592592593, 2.1481481481481484, 2.925925925925926, 1.538692706017... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [8, 25], [26, 2], [25, 5], [17, 12]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 17], [19, 21], [25, 26], [23, 18]], []], 'node_types'... |
CN(C)C(=O)c1ccc(-c2cncnc2NCCc2c[nH]cn2)cc1 | 1 | CHEMBL1614110 | 794.3 | 6.100015 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0... | [11.993467896148758, -0.020173409536580644, 11.993467896148758, 0.020173409536580644, 0.7206522438750569, 336.39899999999994, 316.23900000000003, 336.16985926, 128, 0, 0.25283249869125746, -0.3690649848434614, 0.3690649848434614, 0.25283249869125746, 1.2, 2.0, 2.68, 1.743762432470846, 827.037332800423, 17.6480536021255... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [8, 23], [24, 5], [14, 9], [22, 18]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [18, 19], [21, 22], [23, 24]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'C... |
Cc1ccccc1-c1nccc(NCCN2CCOCC2)n1 | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.357540862820687, 0.7726597274712357, 5.357540862820687, 0.7726597274712357, 0.9168214991162381, 298.3900000000001, 276.214, 298.179361324, 116, 0, 0.16124926016381, -0.37879271801219455, 0.37879271801219455, 0.16124926016381, 1.1818181818181819, 2.0, 2.8181818181818183, 1.6037085578730137, 611.1128624086085, 15.2004... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [6, 1], [21, 7], [20, 15]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C... |
CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C | 1 | CHEMBL1614110 | 1,995.3 | 5.699992 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.750938733518097, -0.8324149659863942, 12.750938733518097, 0.01982048374905543, 0.7760818075124145, 405.4910000000003, 374.24300000000017, 405.21513771199994, 160, 0, 0.32857685092939365, -0.4648397152294065, 0.4648397152294065, 0.32857685092939365, 1.0689655172413792, 1.793103448275862, 2.4827586206896552, 2.164914... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [10, 11], [12, 13], [7, 15], [15, 16], [16, 18], [18, 19], [18, 20], [20, 21], [21, 22], [22, 24], [24, 25], [25, 26], [26, 27], [27, 28], [27, 2], [14, 9]], [[5, 6], [9, 10], [11, 12], [13, 14], [16, 17], [22, 23]], []], 'node_types'... |
COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CON=C(C)CCN2CCCc3nc(C)c(C)cc32)cc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 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, 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, 3, 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... | [6.453123327016622, -0.3332236474765129, 6.453123327016622, 0.1708642977893522, 0.16846152660767755, 541.6920000000005, 502.38000000000034, 541.2940567280001, 210, 0, 0.14684378758229333, -0.4967638065996637, 0.4967638065996637, 0.14684378758229333, 1.05, 1.825, 2.6, 1.2116277235582187, 1323.5271394991917, 27.898765978... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [10, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [22, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [31, 32], [32, 33], [34, 35], [34, 36], [5, 38], [39, 2], [18, 7], [37, 26], [16,... |
CN(C)C(=O)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.14099075619028, -0.03254625993900606, 12.14099075619028, 0.03254625993900606, 0.5136602152288864, 386.45500000000004, 364.2790000000001, 386.174275944, 146, 0, 0.2528325288132911, -0.4674695310568942, 0.4674695310568942, 0.2528325288132911, 0.9310344827586207, 1.6896551724137931, 2.3793103448275863, 1.7439183677416... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [12, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [8, 27], [28, 5], [26, 9], [19, 15], [25, 20]], [[3, 4], [5, 6], [7, 8], [9, 10], [15, 16], [17, 18], [11, 20], [21, 22], [23, 24], [25, 26], [27, 28]... |
Cc1cnc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cn1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.464078014434014, -4.503295426549136, 13.464078014434014, 0.00844009826152714, 0.525324400500642, 395.3880000000001, 379.26000000000016, 395.13578017200007, 146, 0, 0.4166228368348739, -0.36371955062133343, 0.4166228368348739, 0.36371955062133343, 0.896551724137931, 1.6551724137931034, 2.413793103448276, 1.784632478... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [16, 18], [16, 19], [20, 21], [22, 23], [24, 25], [4, 27], [28, 1], [26, 7], [15, 10], [26, 21]], [[1, 2], [3, 4], [7, 8], [10, 11], [12, 13], [14, 15], [9, 20], [21, 22], [23, 24], [25, 26], [27, 28]]... |
O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [13.426096464758743, -0.34892220794982864, 13.426096464758743, 0.04046192834342155, 0.8065237466829466, 366.4800000000001, 339.2640000000001, 366.210741704, 142, 0, 0.25345571500713066, -0.3386062575016632, 0.3386062575016632, 0.25345571500713066, 0.9629629629629629, 1.7407407407407407, 2.4814814814814814, 1.3650909370... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 24], [12, 25], [25, 26], [8, 2], [26, 9], [24, 12], [23, 18]], [[0, 1], [2, 3], [4, 5], [6, 8], [18, 19], [20, 21], [22, 23]], []], 'node_types'... |
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0... | [14.400128569718873, -1.379889192897851, 14.400128569718873, 0.049962213436273606, 0.1920435650524944, 663.7710000000002, 622.4430000000002, 663.294450652, 254, 0, 0.3323098404751893, -0.5042598930872967, 0.5042598930872967, 0.3323098404751893, 0.8571428571428571, 1.5714285714285714, 2.2448979591836733, 1.3551890055900... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [10, 11], [9, 12], [4, 14], [14, 15], [15, 16], [17, 18], [18, 20], [20, 21], [21, 22], [22, 23], [23, 24], [17, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [31, 33], [33, 34], [25, 36], [36, 37], [37, 38], [38, 39], [39, 40], [40... |
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.4270159832885305, 0.6737870842781557, 5.4270159832885305, 0.6737870842781557, 0.6824184549395481, 339.3910000000001, 318.22300000000007, 339.147058152, 130, 0, 0.16092111982774784, -0.4928699753745373, 0.4928699753745373, 0.16092111982774784, 0.72, 1.36, 2.04, 2.03987108374421, 892.2437032331906, 17.811190308942127,... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [17, 18], [16, 19], [5, 21], [22, 23], [23, 24], [22, 2], [20, 7], [20, 11]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [13, 16], [19, 20], [21, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C... |
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[PH](=O)(=O)O[PH](=O)(=O)C(Br)(Br)[PH](=O)(=O)O)[C@H](O)[C@H]1O | 1 | CHEMBL1614110 | 631 | 6.199971 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 3, 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... | [12.105348425211131, -6.269413071298969, 12.105348425211131, 0.25071990302150793, 0.22130033235243762, 719.1100000000005, 694.9180000000002, 716.9001052980001, 210, 0, 0.4339029516055824, -0.3874194732031015, 0.4339029516055824, 0.3874194732031015, 1.0810810810810811, 1.7027027027027026, 2.27027027027027, 1.78312923396... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 22], [22, 23], [23, 26], [26, 27], [26, 28], [26, 29], [29, 32], [16, 33], [33, 34], [33, 35], [35, 36], [10, 5], [35, 14], [13, 9]], [[5, 6], [7, 8], [9, 10... |
CC(C)CN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [12.608885765726043, 0.03655979675820986, 12.608885765726043, 0.03655979675820986, 0.8573750025813863, 302.4220000000001, 276.214, 302.210661452, 120, 0, 0.27356963338986673, -0.3366568324624841, 0.3366568324624841, 0.27356963338986673, 1.2727272727272727, 2.1363636363636362, 2.8636363636363638, 1.6601838663276514, 518... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 14], [15, 16], [17, 18], [11, 20], [7, 21], [21, 4], [20, 7], [19, 14]], [[12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N... |
C[N+](C)(C)CCN(Cc1cccs1)c1ccccn1 | 1 | CHEMBL1614110 | 1,258.9 | 5.900009 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.483892668178383, 0.9391666666666666, 4.483892668178383, 0.9391666666666666, 0.7542846649582361, 276.42900000000003, 254.25299999999996, 276.15289512409, 102, 0, 0.12849324244425495, -0.345828186251049, 0.345828186251049, 0.12849324244425495, 1.1578947368421053, 2.0, 2.5789473684210527, 2.090278626040687, 473.8467233... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [6, 13], [14, 15], [16, 17], [12, 8], [18, 13]], [[8, 9], [10, 11], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'N+', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'S', 'C', 'C', 'C', 'C', 'C', 'N'],... |
CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.831386229678074, 0.13022300432518708, 11.831386229678074, 0.13022300432518708, 0.5690604708434973, 348.44600000000014, 324.2540000000001, 348.183778008, 134, 0, 0.2194942949760903, -0.49674296302665677, 0.49674296302665677, 0.2194942949760903, 1.2307692307692308, 2.076923076923077, 2.8846153846153846, 1.75886371137... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [14, 17], [10, 19], [19, 20], [21, 22], [23, 24], [18, 8], [25, 20], [25, 9], [18, 11]], [[3, 4], [8, 9], [11, 12], [13, 14], [17, 18], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', '... |
O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 1 | CHEMBL1614110 | 63.1 | 7.199971 | = | A | [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [10.031814910790207, -0.08447680352622688, 10.031814910790207, 0.08447680352622688, 0.7507721015927568, 400.9750000000001, 375.7750000000001, 400.1376121, 142, 0, 0.05696375683781668, -0.3930070342637668, 0.3930070342637668, 0.05696375683781668, 0.9629629629629629, 1.7037037037037037, 2.5185185185185186, 1.338097617982... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [6, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [19, 20], [21, 22], [23, 24], [23, 25], [7, 1], [26, 12], [8, 3], [18, 13], [26, 20]], [[13, 14], [15, 16], [17, 18], [20, 21], [22, 23], [25, 26]], []], 'no... |
Cc1c2ccccc2c(CSC(=N)N)c2ccccc12 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 1, 0, 0... | [7.442762660619803, 0.16549744897959218, 7.442762660619803, 0.16549744897959218, 0.41432801494900534, 280.396, 264.268, 280.10341951199996, 100, 0, 0.15087902842580486, -0.3787070892256527, 0.3787070892256527, 0.15087902842580486, 0.95, 1.4, 1.85, 2.3659907893251138, 751.5536651250105, 14.11251969619286, 11.31150749435... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 13], [8, 14], [15, 16], [17, 18], [19, 1], [7, 2], [19, 14]], [[1, 2], [3, 4], [5, 6], [7, 8], [11, 12], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'S', 'C', 'N', 'N', 'C', 'C'... |
c1ccc(CNc2ccnc(-c3cccnc3)n2)cc1 | 1 | CHEMBL1614110 | 1,258.9 | 5.900009 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [4.49583947467876, 0.6770015537079032, 4.49583947467876, 0.6770015537079032, 0.78437086303665, 262.316, 248.20399999999998, 262.121846448, 98, 0, 0.16254369413003011, -0.36587612480871495, 0.36587612480871495, 0.16254369413003011, 0.9, 1.8, 2.6, 1.750765555909612, 668.3266999786268, 13.62310957574327, 10.89960052877230... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [3, 18], [19, 0], [17, 6], [16, 11]], [[0, 1], [2, 3], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [10, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N... |
c1ccc([C@H]2CNCc3ccccc32)cc1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [3.489509637188209, 0.5056944444444443, 3.489509637188209, 0.5056944444444443, 0.7611319127669499, 209.29200000000003, 194.17199999999997, 209.12044948, 80, 0, 0.02175770299866916, -0.3117219305813018, 0.3117219305813018, 0.02175770299866916, 0.875, 1.625, 2.5, 2.053628578074093, 475.803441700241, 10.794682450997076, 9... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [3, 14], [15, 0], [13, 4], [13, 8]], [[0, 1], [2, 3], [8, 9], [10, 11], [12, 13], [14, 15]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0... |
O[C@@H](COc1ccc(Cl)cc1Cl)CN1CCCC1 | 1 | CHEMBL1614110 | 316.2 | 6.500038 | = | A | [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, 2, 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... | [9.88057348968394, -0.49088451121189247, 9.88057348968394, 0.24786942554799718, 0.9048119820086372, 290.1900000000001, 273.05400000000003, 289.06363414400005, 100, 0, 0.13763143445394557, -0.4892785769265203, 0.4892785769265203, 0.13763143445394557, 1.2777777777777777, 2.0, 2.6666666666666665, 1.7890835415665072, 394.5... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [7, 9], [10, 11], [1, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [10, 4], [17, 13]], [[4, 5], [6, 7], [9, 10]], []], 'node_types': ['O', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C', 'Cl', 'C', 'N', 'C', 'C', 'C', 'C'], 'node_feature... |
Cc1nc2cnc(Nc3ccccc3)nc2n(C)c1=O | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [11.871767010446664, -0.1510545267489709, 11.871767010446664, 0.1510545267489709, 0.7657865735614822, 267.29200000000003, 254.18799999999996, 267.112010036, 100, 0, 0.2728368991922806, -0.32412374422163787, 0.32412374422163787, 0.2728368991922806, 1.15, 1.9, 2.65, 2.089506524162215, 826.0821415175673, 14.11251969619286... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [6, 14], [15, 16], [16, 17], [16, 18], [18, 1], [15, 3], [13, 8]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [18, 19]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C'... |
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | A | [0, 0, 0, 0, 0, 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, 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... | [12.711546857940705, -0.9397222222222221, 12.711546857940705, 0.045410052910052734, 0.8536215236957835, 341.4070000000001, 318.22300000000007, 341.162708216, 132, 0, 0.17396302076852344, -0.5042464328896997, 0.5042464328896997, 0.17396302076852344, 1.28, 2.12, 2.92, 1.5787879801585996, 803.1310465721618, 16.97432701575... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [4, 6], [6, 7], [7, 8], [9, 10], [11, 12], [11, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [15, 23], [23, 24], [23, 1], [15, 4], [22, 20], [18, 6], [14, 8], [24, 13]], [[0, 1], [8, 9], [10, 11], [13, 14]], []], 'node_types':... |
Cc1nc(N=Nc2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(CO[PH](=O)(=O)O)c(C=O)c1O | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 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, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.041346183734905, -5.633125024523546, 12.041346183734905, 0.09295348957866989, 0.06793507774364199, 606.4400000000003, 591.3200000000003, 605.9763797899999, 208, 0, 0.4246708367018803, -0.5052793834530086, 0.5052793834530086, 0.4246708367018803, 1.0512820512820513, 1.6153846153846154, 2.128205128205128, 2.3507628898... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [9, 12], [13, 14], [15, 16], [16, 18], [15, 19], [20, 21], [21, 24], [20, 25], [27, 28], [28, 29], [29, 30], [30, 33], [27, 34], [34, 35], [37, 38], [37, 1], [26, 6], [25, 13]], [[1, 2], [4, 5], [6, 7], [9, 10], [9, 11], [8, 13], [14, 15], [16, 17], ... |
C[C@@H](c1ccccc1)n1c(O)c2c(c1O)[C@@H]1C(=O)C=CC(O)[C@H]1CC2 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.449514081497306, -0.7015836424611679, 12.449514081497306, 0.013098072562358842, 0.7854477577135819, 339.3910000000001, 318.22300000000007, 339.147058152, 130, 0, 0.1983258444141906, -0.4941496002032229, 0.4941496002032229, 0.1983258444141906, 1.16, 1.88, 2.6, 1.851048911019719, 852.3262621957804, 17.714813991764814... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [1, 8], [8, 9], [9, 10], [11, 12], [13, 14], [12, 15], [15, 16], [16, 18], [19, 20], [20, 21], [20, 22], [22, 23], [23, 24], [7, 2], [13, 8], [22, 15], [24, 11]], [[2, 3], [4, 5], [6, 7], [9, 11], [12, 13], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'C'... |
O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [13.394430751782906, -0.3510194840549723, 13.394430751782906, 0.042154594707944026, 0.8292106742507759, 367.4680000000001, 341.2600000000001, 367.205990672, 142, 0, 0.25345570265737954, -0.3386079494836545, 0.3386079494836545, 0.25345570265737954, 1.0, 1.6666666666666667, 2.3333333333333335, 1.296945998640624, 777.1547... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [15, 23], [23, 24], [12, 25], [25, 26], [8, 2], [26, 9], [24, 12], [22, 17]], [[0, 1], [2, 3], [4, 5], [6, 8], [17, 18], [19, 20], [21, 22]], []], 'node_types'... |
C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1 | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [3.6146312761279393, 0.5990635456815109, 3.6146312761279393, 0.5990635456815109, 0.78708011792911, 321.46800000000013, 294.252, 321.22049786400004, 126, 0, 0.049085443854230956, -0.3404256742840208, 0.3404256742840208, 0.049085443854230956, 0.8333333333333334, 1.375, 1.9583333333333333, 1.5361464205648483, 772.08758686... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [3, 20], [20, 21], [21, 22], [21, 23], [23, 1], [19, 7], [13, 8], [19, 14]], [[8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C'... |
O=C(O)CSCC(=O)O | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.767028533635676, -0.9849537037037035, 9.767028533635676, 0.1465277777777778, 0.584417061930837, 150.155, 144.10699999999997, 149.998679672, 52, 0, 0.3129678403211957, -0.4806227888509074, 0.4806227888509074, 0.3129678403211957, 1.1111111111111112, 1.4444444444444444, 1.6666666666666667, 3.1028259423155773, 107.73604... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 8]], [[0, 1], [6, 7]], []], 'node_types': ['O', 'C', 'O', 'C', 'S', 'C', 'C', 'O', 'O'], 'node_features': [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1... |
FC(F)(F)c1ccccc1-c1cc(NCc2ccccc2)ncn1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [13.144945865410506, -4.431375170636311, 13.144945865410506, 0.03718621399177002, 0.7487569482021179, 329.325, 315.213, 329.113982108, 122, 0, 0.41656397312077453, -0.36587800730055, 0.41656397312077453, 0.36587800730055, 0.875, 1.5833333333333333, 2.3333333333333335, 1.8628178110350055, 816.9929010246335, 16.993353063... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [21, 22], [9, 4], [23, 10], [20, 15]], [[4, 5], [6, 7], [8, 9], [10, 11], [15, 16], [17, 18], [19, 20], [12, 21], [22, 23]], []], 'node_types': ['F', 'C', 'F', 'F', 'C', 'C', 'C', '... |
COc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.311401420148714, 0.5681254047379587, 5.311401420148714, 0.5681254047379587, 0.7921389166364624, 291.354, 274.218, 291.137162164, 110, 0, 0.13702572698957863, -0.49674547654539947, 0.49674547654539947, 0.13702572698957863, 1.0454545454545454, 1.9090909090909092, 2.727272727272727, 1.8062163697247349, 827.430146091532... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [14, 19], [21, 2], [20, 7], [19, 10], [18, 16]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [13, 14], [19, 20], [6, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C... |
CON=C(C)CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 3, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0... | [12.228722921564351, -0.49623556521374046, 12.228722921564351, 0.059212884227765716, 0.19649269657577492, 447.5310000000001, 418.29900000000026, 447.20457302799997, 172, 0, 0.3057623900756012, -0.48349408076846995, 0.48349408076846995, 0.3057623900756012, 1.0606060606060606, 1.8181818181818181, 2.5454545454545454, 1.65... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [3, 5], [5, 6], [6, 7], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [13, 22], [23, 24], [24, 25], [25, 26], [27, 28], [29, 30], [29, 31], [24, 11], [32, 26], [21, 16]], [[2, 3], [7, 8], [16, 17], [18, 19], [20, 21], [22, 23], [26, ... |
CN(C)c1ccc(-c2cncnc2NCc2ccccc2)cc1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [4.3950333837238595, 0.7367407564877803, 4.3950333837238595, 0.7367407564877803, 0.7777286625321662, 304.397, 284.237, 304.16879664, 116, 0, 0.13703724402703046, -0.37766090526598173, 0.37766090526598173, 0.13703724402703046, 0.9565217391304348, 1.6956521739130435, 2.391304347826087, 1.8245310419580065, 751.83809304865... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [6, 21], [22, 3], [12, 7], [20, 15]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N... |
COc1ccccc1-c1nc(NCCc2c[nH]cn2)c2ccccc2n1 | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0... | [5.469632509646038, 0.6420550411522634, 5.469632509646038, 0.6420550411522634, 0.5573831453147524, 345.40600000000006, 326.2540000000001, 345.15896022800007, 130, 0, 0.16538159410805636, -0.49599122666585005, 0.49599122666585005, 0.16538159410805636, 1.0384615384615385, 1.8846153846153846, 2.730769230769231, 1.70730845... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [16, 17], [19, 20], [21, 22], [23, 24], [7, 2], [25, 8], [18, 14], [24, 19]], [[2, 3], [4, 5], [6, 7], [8, 9], [14, 15], [17, 18], [10, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'O... |
O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.896754377676997, -0.42607213718820813, 12.896754377676997, 0.030870890022675512, 0.7829145630685191, 317.4290000000002, 290.213, 317.199093724, 126, 0, 0.31610100435923666, -0.4636557806090216, 0.4636557806090216, 0.31610100435923666, 1.0869565217391304, 1.7826086956521738, 2.4782608695652173, 1.612671338920147, 49... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [1, 11], [11, 12], [13, 14], [15, 16], [11, 18], [18, 19], [19, 20], [20, 21], [21, 22], [10, 5], [22, 11], [17, 12]], [[0, 1], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['O', 'C', 'O', 'C', 'C', 'N', 'C', 'C', 'O', '... |
CC(=O)OC[C@@H]1O[C@@H](ON=C2C[C@@H](O)[C@@H](O)[C@@H]3c4c(c(O)n(C5CCCCC5)c4O)CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.18602952142827, -1.5791269216799242, 12.18602952142827, 0.03486132287230448, 0.17417502777182936, 680.7040000000005, 636.3520000000003, 680.279254088, 266, 0, 0.30277500544951097, -0.49415737921692887, 0.49415737921692887, 0.30277500544951097, 0.8333333333333334, 1.4583333333333333, 2.0833333333333335, 1.4788416446... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [11, 12], [12, 13], [12, 14], [14, 15], [14, 16], [16, 17], [17, 18], [19, 20], [19, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [21, 28], [28, 29], [18, 30], [30, 31], [31, 32], [7, 33], [33, 34], [34, ... |
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.044693618876614, -0.4073392903993549, 13.044693618876614, 0.04800285672351201, 0.6735760490733903, 395.43400000000014, 373.2580000000002, 395.16451978399994, 150, 0, 0.32837629035386284, -0.306647700781896, 0.32837629035386284, 0.306647700781896, 1.0, 1.6896551724137931, 2.413793103448276, 1.3759557752840657, 1142.... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [5, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 18], [18, 19], [20, 21], [22, 23], [24, 25], [12, 27], [27, 28], [8, 2], [28, 9], [25, 15], [24, 19]], [[0, 1], [2, 3], [4, 5], [7, 8], [16, 17], [19, 20], [21, 22], [23, 24], [25, 26]... |
NC[C@H](CC(=O)O)c1ccc(Cl)cc1 | 1 | CHEMBL1614110 | 794.3 | 6.100015 | = | A | [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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [10.527246927577615, -0.837592592592592, 10.527246927577615, 0.05370275888133014, 0.8026316327602356, 213.664, 201.56799999999996, 213.055656304, 76, 0, 0.3035124956383034, -0.48121368109919593, 0.48121368109919593, 0.3035124956383034, 1.4285714285714286, 2.0, 2.4285714285714284, 2.782977187746648, 310.402966410215, 10... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [2, 7], [8, 9], [10, 11], [10, 12], [13, 7]], [[4, 5], [7, 8], [9, 10], [12, 13]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'O', 'O', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C'], 'node_features': [[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,... |
COCCNc1nc(-c2ccccc2OC)nc2ccccc12 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 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... | [5.429805833796634, 0.613413879440665, 5.429805833796634, 0.613413879440665, 0.7075735912478746, 309.369, 290.21700000000004, 309.147726848, 118, 0, 0.1653816057160221, -0.49599122666584994, 0.49599122666584994, 0.1653816057160221, 0.9565217391304348, 1.7391304347826086, 2.5652173913043477, 2.1040117463938928, 805.1286... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 5], [13, 8], [22, 17]], [[5, 6], [8, 9], [10, 11], [12, 13], [7, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'C... |
CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 | 1 | CHEMBL1614110 | 1,584.9 | 5.799998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.966603835978837, -0.3570342025699176, 12.966603835978837, 0.0010411942554788833, 0.7829507588925876, 323.4360000000001, 298.236, 323.18852904000005, 126, 0, 0.3177487891808138, -0.4602989177517503, 0.4602989177517503, 0.3177487891808138, 1.0833333333333333, 1.6666666666666667, 2.2083333333333335, 1.7924519648462376... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [12, 13], [14, 15], [10, 17], [18, 19], [20, 21], [6, 23], [23, 2], [16, 11], [22, 17]], [[8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', '... |
Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.752556680567523, -0.08128153550727513, 9.752556680567523, 0.0593833019821266, 0.563976522512517, 376.9090000000001, 355.74100000000004, 376.10122659200005, 132, 0, 0.16874666369790958, -0.5042530527175866, 0.5042530527175866, 0.16874666369790958, 1.12, 1.8, 2.52, 1.5788006659029055, 764.7645638851776, 17.81119030894... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [4, 8], [8, 9], [9, 10], [10, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [18, 20], [9, 22], [22, 23], [23, 24], [6, 1], [21, 15], [24, 3]], [[1, 2], [3, 4], [5, 6], [10, 11], [15, 16], [17, 18], [20, 21]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C'... |
CN1CCN(c2ncncc2-c2ccccc2C(F)(F)F)CC1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.298115845894525, -4.410892148526076, 13.298115845894525, 0.119933390022676, 0.8509135203540084, 322.33400000000006, 305.198, 322.140531204, 122, 0, 0.41651046929897845, -0.3534366286780456, 0.41651046929897845, 0.3534366286780456, 1.0, 1.6956521739130435, 2.391304347826087, 2.052146331683533, 679.0207200156249, 16.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [17, 18], [17, 19], [17, 20], [4, 21], [21, 22], [22, 1], [10, 5], [16, 11]], [[5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C... |
Cc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)o1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 2, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.868263377366151, -0.4630788098095422, 12.868263377366151, 0.01273715674693121, 0.4396935216050588, 460.57400000000024, 428.3180000000003, 460.236207504, 178, 0, 0.40747120185843794, -0.4645032847281146, 0.4645032847281146, 0.40747120185843794, 1.0588235294117647, 1.7352941176470589, 2.3823529411764706, 1.4030421011... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 9], [9, 10], [9, 11], [11, 12], [12, 13], [13, 14], [13, 15], [15, 16], [16, 17], [17, 19], [19, 20], [20, 21], [22, 23], [24, 25], [15, 27], [28, 29], [30, 31], [4, 33], [33, 1], [13, 11], [26, 21], [32, 27]], [[1, 2], [3, 4], [7, 8], [17, 18], [21, 22]... |
CC(C)(C)c1ccc(O)c(CN(Cc2c(O)ccc3ccccc23)C2CCCCC2)c1 | 1 | CHEMBL1614110 | 794.3 | 6.100015 | = | A | [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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [10.751212375420529, 0.03374897112834496, 10.751212375420529, 0.03374897112834496, 0.4752413777162414, 417.59300000000025, 382.3130000000002, 417.26677936000004, 164, 0, 0.12021708759691961, -0.5076234820026615, 0.5076234820026615, 0.12021708759691961, 0.8387096774193549, 1.5483870967741935, 2.2903225806451615, 1.70753... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [14, 16], [17, 18], [19, 20], [21, 22], [11, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [30, 4], [23, 13], [29, 24], [23, 18]], [[4, 5], [6, 7], [13, 14], [16, 17], [18, 19], [20, 2... |
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.05920532564878, -0.34027995611824946, 12.05920532564878, 0.34027995611824946, 0.4088470851438764, 308.42199999999997, 280.198, 308.209992756, 124, 0, 0.33780691373042415, -0.49140739472626005, 0.49140739472626005, 0.33780691373042415, 1.1818181818181819, 1.9090909090909092, 2.5454545454545454, 2.556549888287164, 45... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [13, 16], [16, 17], [18, 19], [20, 21], [20, 5]], [[5, 6], [8, 9], [7, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'O', 'C', 'C', 'N', 'C', '... |
COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CCC(C)=NO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 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... | [12.936429159608622, -1.5099829843406394, 12.936429159608622, 0.09122280682865891, 0.07868570897393083, 755.7700000000004, 710.4100000000002, 755.27891974, 292, 0, 0.30576238582214327, -0.4967638065996637, 0.4967638065996637, 0.30576238582214327, 0.6481481481481481, 1.2592592592592593, 1.8888888888888888, 1.40584558665... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [10, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 23], [23, 24], [24, 25], [25, 26], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [31, 37], [37, 38], [38, 39], [39, 40], [... |
Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0... | [12.250191641471403, -0.3715367535903249, 12.250191641471403, 0.3715367535903249, 0.5870866381499376, 319.32400000000007, 306.22, 319.106924656, 118, 0, 0.323248159401673, -0.44093262154367424, 0.44093262154367424, 0.323248159401673, 1.0416666666666667, 1.9583333333333333, 2.875, 1.5649591795364874, 1051.9165856607763,... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 10], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [6, 21], [22, 23], [23, 1], [22, 3], [20, 11], [20, 15]], [[1, 2], [3, 4], [5, 6], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C... |
O=C(c1ccco1)N1CCC2(CC1)CCN(c1ccccc1)CC2 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.39305509937732, 0.0384921532892315, 12.39305509937732, 0.0384921532892315, 0.8428724241504194, 324.42400000000004, 300.232, 324.183778008, 126, 0, 0.2890435007377754, -0.4591971212768643, 0.4591971212768643, 0.2890435007377754, 0.875, 1.5416666666666667, 2.1666666666666665, 1.3384029002194189, 662.9291158975866, 16... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [10, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [15, 22], [22, 23], [6, 2], [12, 7], [21, 16], [23, 10]], [[0, 1], [2, 3], [4, 5], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C... |
O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [13.438355821199696, -0.35364623555061514, 13.438355821199696, 0.04449215797430073, 0.8426234443708479, 359.47, 337.29400000000004, 359.14676154399996, 132, 0, 0.2534752542691064, -0.338041309769348, 0.338041309769348, 0.2534752542691064, 1.28, 2.2, 3.0, 1.4301711718584302, 750.8872965688951, 17.27781011412252, 14.1570... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 23], [13, 24], [8, 2], [24, 9], [23, 13], [22, 18]], [[0, 1], [2, 3], [4, 5], [6, 8], [18, 19], [20, 21]], []], 'node_types': ['O', 'C', 'C', 'C... |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.929398258550947, -0.34724211598219523, 11.929398258550947, 0.0066228737638580615, 0.5481228320623274, 368.3850000000001, 348.22500000000014, 368.12598835999995, 140, 0, 0.16291864446768703, -0.5042543435663183, 0.5042543435663183, 0.16291864446768703, 0.8148148148148148, 1.2222222222222223, 1.5925925925925926, 1.95... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [6, 7], [7, 9], [9, 10], [10, 12], [13, 14], [15, 16], [17, 18], [17, 19], [19, 20], [20, 21], [23, 24], [25, 26], [25, 2], [22, 14]], [[2, 3], [5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [16, 17], [19, 22], [4, 23], [24, 25]], []], 'node_types': ['C', 'O', 'C', '... |
N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0... | [8.9594715993128, 0.6242657266074474, 8.9594715993128, 0.6242657266074474, 0.7963298008019347, 292.36699999999996, 280.27099999999996, 292.078267384, 102, 0, 0.12974655197292367, -0.3650611487888182, 0.3650611487888182, 0.12974655197292367, 1.1428571428571428, 2.0952380952380953, 2.9047619047619047, 1.8054068105398213,... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [20, 2], [19, 7], [16, 12]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [9, 17], [18, 19], [6, 20]], [[0, 1]]], 'node_types': ['N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', ... |
CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.148082482993196, -0.9210237150415721, 12.148082482993196, 0.33300642479213893, 0.6451966689756584, 241.24599999999998, 230.15799999999996, 241.073893212, 90, 0, 0.2522469339855848, -0.2896758515774332, 0.2896758515774332, 0.2522469339855848, 1.0555555555555556, 1.6666666666666667, 2.3333333333333335, 2.309354987208... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 15], [15, 17], [17, 1], [17, 6], [12, 7]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'C', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'C'], 'node_... |
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | 1 | CHEMBL1614110 | 794.3 | 6.100015 | = | A | [0, 2, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [15.04291654126944, -3.2113356297745055, 15.04291654126944, 0.009369630823454766, 0.18234783286745748, 558.6620000000001, 523.3820000000004, 558.24361499, 206, 0, 0.22700672900873906, -0.3258337939865386, 0.3258337939865386, 0.22700672900873906, 0.7560975609756098, 1.2926829268292683, 1.9024390243902438, 1.297794126999... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [1, 15], [15, 16], [16, 17], [17, 18], [17, 19], [19, 20], [20, 21], [21, 23], [24, 25], [26, 27], [21, 29], [30, 31], [32, 33], [19, 35], [36, 37], [38, 39], [14, 5], [17, 15], [28, 23], [34, 29], [40, 35], [13, 8]], [[2, 3], [5,... |
N[C@H](Cn1ccc(=O)[nH]c1=O)C(=O)O | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [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, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.057028533635677, -1.2054629629629627, 11.057028533635677, 0.17564814814814822, 0.5173242724305781, 199.16599999999997, 190.09399999999997, 199.059305768, 76, 0, 0.3278738666109055, -0.4800356702828022, 0.4800356702828022, 0.3278738666109055, 1.6428571428571428, 2.2857142857142856, 2.7857142857142856, 2.931596194000... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [6, 8], [8, 9], [1, 11], [11, 13], [9, 3]], [[4, 5], [6, 7], [9, 10], [11, 12]], []], 'node_types': ['N', 'C', 'C', 'N', 'C', 'C', 'C', 'O', 'N', 'C', 'O', 'C', 'O', 'O'], 'node_features': [[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.... |
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4C(F)(F)F)n3)c2c1 | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.292991673791917, -4.472438122845892, 13.292991673791917, 0.03218111247151678, 0.4507498082416142, 412.415, 393.2630000000001, 412.15109588800004, 154, 0, 0.4166228338319262, -0.4967429680665144, 0.4967429680665144, 0.4166228338319262, 1.1, 1.9333333333333333, 2.7333333333333334, 1.502070079232356, 1170.476582972202... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 17], [18, 19], [20, 21], [22, 23], [23, 24], [23, 25], [23, 26], [8, 28], [29, 2], [28, 5], [27, 12], [22, 17]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [16, 27]... |
c1ccc2c(c1)nnn2CN1CCOCC1 | 1 | CHEMBL1614110 | 1 | 9 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.319413029100529, 0.7955092592592593, 5.319413029100529, 0.7955092592592593, 0.744682316596933, 218.25999999999993, 204.14799999999997, 218.116761068, 84, 0, 0.11275339820568417, -0.3787903513226711, 0.3787903513226711, 0.11275339820568417, 1.1875, 2.0, 2.875, 1.8268509576369936, 475.5442276926049, 10.794682450997076... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [5, 0], [15, 10], [8, 3]], [[0, 1], [2, 3], [4, 5], [6, 7]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'C', 'N', 'C', 'C', 'O', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0... |
COc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.799487748803223, -0.22274612622826884, 12.799487748803223, 0.16337334187577723, 0.6827067444274258, 335.36700000000013, 318.23100000000005, 335.13822478400004, 126, 0, 0.317691308147541, -0.4667335565800813, 0.4667335565800813, 0.317691308147541, 1.2, 2.0, 2.72, 2.021839702480343, 976.4083632923679, 17.648053602125... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [7, 16], [16, 18], [18, 19], [19, 20], [20, 21], [18, 23], [24, 2], [23, 5], [15, 10]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [16, 17], [23, 24]], [[21, 22]]], 'node_types': ['C', 'O', 'C', 'N', 'C', 'C',... |
COc1c(C)c(O)c2c(c1O)c(COC(N)=O)c1n2CC2=C1N2C | 1 | CHEMBL1614110 | 1,584.9 | 5.799998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.050321685773074, -0.9007037614428481, 11.050321685773074, 0.038313019652305824, 0.7368951863434677, 331.32800000000003, 314.19200000000006, 331.11682064400003, 126, 0, 0.404327919467135, -0.5053117078677891, 0.5053117078677891, 0.404327919467135, 1.3333333333333333, 2.0416666666666665, 2.6666666666666665, 2.0526078... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [3, 5], [5, 6], [7, 8], [9, 10], [8, 11], [11, 12], [12, 13], [13, 14], [14, 15], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [9, 2], [21, 17], [18, 7], [22, 20]], [[2, 3], [5, 7], [8, 9], [14, 16], [11, 17], [20, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C'... |
CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(F)cc3)c3ccccc3n2)c1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.21704964736447, -3.396978302190209, 13.21704964736447, 0.32039256839810437, 0.506088149761768, 408.45800000000014, 391.32200000000023, 408.10562500400005, 146, 0, 0.22931919576845605, -0.339593197663752, 0.339593197663752, 0.22931919576845605, 0.8620689655172413, 1.6206896551724137, 2.3793103448275863, 1.7963567471... | [] | {'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [17, 19], [21, 22], [23, 24], [25, 26], [28, 5], [27, 10], [20, 14], [26, 21]], [[1, 2], [1, 3], [5, 6], [7, 8], [10, 11], [14, 15], [16, 17], [19, 20], [12, 21], [22, 23], [24, 25], [26, 27], [9, 28... |
CN1[C@H](c2ccccc2)CC(=NO)C[C@@H]1c1ccccc1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.276095364071555, 0.24634826152683265, 9.276095364071555, 0.24634826152683265, 0.6657995436525871, 280.371, 260.21099999999996, 280.15756325999996, 108, 0, 0.0608400662567822, -0.4109034383873956, 0.4109034383873956, 0.0608400662567822, 0.8571428571428571, 1.2857142857142858, 1.6666666666666667, 1.9512597618491254, 5... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [2, 9], [9, 10], [11, 12], [10, 13], [13, 14], [14, 15], [16, 17], [18, 19], [14, 1], [20, 15], [8, 3]], [[3, 4], [5, 6], [7, 8], [10, 11], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C... |
CC1CCC2C(=O)OC(CN=[N+]=[N-])CN2C1c1ccc(Br)cc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [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, 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... | [12.333575575291846, -0.36305707776938, 12.333575575291846, 0.18357898715041543, 0.346618393358714, 379.258, 360.10600000000005, 378.069137948, 122, 0, 0.3231967654502481, -0.45970107222206624, 0.45970107222206624, 0.3231967654502481, 1.391304347826087, 2.130434782608696, 2.8260869565217392, 1.883374931776992, 629.4723... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [9, 10], [8, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [19, 21], [15, 1], [22, 16], [14, 4]], [[5, 6], [10, 11], [11, 12], [16, 17], [18, 19], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'C', 'C... |
CCCC/C=C/C(NC(=O)Oc1cccc(C(F)(F)F)c1)c1ccccc1 | 1 | CHEMBL1614110 | 1,000 | 6 | = | A | [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, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.773682746281224, -4.495599667360494, 12.773682746281224, 0.16287106033363252, 0.45534558592834784, 377.406, 355.23000000000013, 377.160263604, 144, 0, 0.4160451018634241, -0.4103236477457676, 0.4160451018634241, 0.4103236477457676, 1.1481481481481481, 1.8888888888888888, 2.5555555555555554, 2.0798553021287445, 757.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [16, 18], [16, 19], [6, 21], [22, 23], [24, 25], [20, 11], [26, 21]], [[4, 5], [8, 9], [11, 12], [13, 14], [15, 20], [21, 22], [23, 24], [25, 26]], []], 'node_types': ['C', 'C', 'C', ... |
CC[C@]1(c2cccc(O)c2)CCCCN(C)C1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [9.676282596371882, 0.2261805555555556, 9.676282596371882, 0.2261805555555556, 0.8478904413597521, 233.3549999999999, 210.17099999999996, 233.177964356, 94, 0, 0.11537230698697745, -0.5079560024614614, 0.5079560024614614, 0.11537230698697745, 1.3529411764705883, 2.176470588235294, 2.8823529411764706, 2.3438112504608934... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [2, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [14, 16], [16, 2], [9, 3]], [[3, 4], [5, 6], [7, 9]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.... |
O=c1cnc2cncnc2n1Cc1ccccc1Cl | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [11.945805461073318, -0.21655580750818837, 11.945805461073318, 0.21655580750818837, 0.714676857901978, 272.695, 263.623, 272.046488588, 94, 0, 0.27047604031736716, -0.2854252185840814, 0.2854252185840814, 0.27047604031736716, 1.1578947368421053, 2.0, 2.8421052631578947, 2.17789962592792, 799.750250768657, 13.2422762081... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [10, 1], [17, 12], [9, 4]], [[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['O', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C... |
CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.854084502258203, -0.1575794700596289, 12.854084502258203, 0.09136162026538952, 0.7915022499582303, 387.91100000000006, 361.7030000000001, 387.17135475199996, 144, 0, 0.2548721365740214, -0.495841715821995, 0.495841715821995, 0.2548721365740214, 1.2962962962962963, 2.037037037037037, 2.7037037037037037, 1.6866478795... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 22], [22, 23], [7, 24], [25, 26], [25, 2], [22, 11], [21, 16]], [[2, 3], [4, 7], [8, 9], [16, 17], [18, 19], [20, 21], [24, 25]], []], 'node_types': ['C', '... |
CC(C)(C)c1ccc(OC2C(O)COC2/C=C/C#Cc2ccccc2)cc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [10.219141627355462, -0.6629396594049823, 10.219141627355462, 0.09445368826863598, 0.8357624059924299, 362.46900000000005, 336.2610000000001, 362.18819469199997, 140, 0, 0.15630625721014085, -0.48455382295355814, 0.48455382295355814, 0.15630625721014085, 1.0740740740740742, 1.7777777777777777, 2.4444444444444446, 1.649... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [7, 25], [26, 4], [14, 9], [24, 19]], [[4, 5], [6, 7], [15, 16], [19, 20], [21, 22], [23, 24], [25, 26]], [[17, 18]]], 'node_types': ['C', 'C',... |
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | 1 | CHEMBL1614110 | 1,584.9 | 5.799998 | = | A | [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, 2, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.501304570722699, -0.469631124116656, 13.501304570722699, 0.08473592260674945, 0.5034442668970902, 475.58300000000014, 444.3350000000002, 475.243519052, 182, 0, 0.24692525271859725, -0.339083304297603, 0.339083304297603, 0.24692525271859725, 0.8285714285714286, 1.4, 1.9714285714285715, 1.2154019850501034, 1081.35317... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [4, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [22, 24], [18, 26], [27, 28], [29, 30], [29, 31], [14, 33], [33, 34], [11, 1], [25, 19], [32, 26], [10, 5], [34, 11]], [[0, 1], [5, 6], [7, 8... |
CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [11.516464591486567, -3.3363321930894982, 11.516464591486567, 0.5179024879998562, 0.5079576210108756, 405.4830000000002, 386.3310000000002, 405.1259458480001, 146, 0, 0.2293191817683062, -0.36532003655122003, 0.36532003655122003, 0.2293191817683062, 0.9655172413793104, 1.8275862068965518, 2.6206896551724137, 1.67472252... | [] | {'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [19, 20], [21, 22], [23, 24], [17, 26], [28, 5], [27, 10], [26, 13], [25, 20]], [[1, 2], [1, 3], [5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [16, 17], [20, 21], [22, 23], [24, 25], [26, 27], [9, 28... |
S=C1SCN(C2CCCCCCCCCCC2)CN1C1CCCCCCCCCCC1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 14, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, ... | [5.9325496756196605, 0.6884005037838008, 5.9325496756196605, 0.6884005037838008, 0.3745522782029604, 466.8450000000005, 416.4450000000003, 466.3415416, 180, 0, 0.1384332147363353, -0.34146864881652395, 0.34146864881652395, 0.1384332147363353, 0.5161290322580645, 0.8709677419354839, 1.2903225806451613, 1.565236572773301... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [4, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [18, 1], [30, 19], [16, 5]... |
C[N+](C)(N)CCC[N+](C)(C)N | 1 | CHEMBL1614110 | 1,584.9 | 5.799998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.754549319727891, 0.5277777777777778, 5.754549319727891, 0.5277777777777778, 0.3254250933815194, 162.281, 140.105, 162.18334954417998, 68, 0, 0.10104968076856005, -0.2528723003855449, 0.2528723003855449, 0.10104968076856005, 0.8181818181818182, 1.0909090909090908, 1.2727272727272727, 3.43653482494978, 94.589431210208... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [7, 9], [7, 10]], [], []], 'node_types': ['C', 'N+', 'C', 'N', 'C', 'C', 'C', 'N+', 'C', 'C', 'N'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ... |
S=C(S)NCCCn1ccnc1 | 1 | CHEMBL1614110 | 794.3 | 6.100015 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.742851054001847, 0.5561399281935, 4.742851054001847, 0.5561399281935, 0.43387434267508823, 201.32000000000002, 190.232, 201.039439352, 66, 0, 0.13018052318256537, -0.37112055464487154, 0.37112055464487154, 0.13018052318256537, 1.6666666666666667, 2.5, 3.0833333333333335, 2.0731207801981038, 232.80934424607165, 8.811... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 7]], [[0, 1], [8, 9], [10, 11]], []], 'node_types': ['S', 'C', 'S', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C'], 'node_features': [[0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, ... |
CC12C=C(/C=C/c3ccccc3)C(C)(C1)C(c1ccccc1)CC2=O | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.85083210870819, -0.3091353694255481, 12.85083210870819, 0.009219931027966588, 0.6957490554885873, 328.4550000000001, 304.26300000000003, 328.18271538799996, 126, 0, 0.1427051611364524, -0.29871782448996925, 0.29871782448996925, 0.1427051611364524, 0.92, 1.56, 2.24, 1.7466011553390695, 846.1790581214912, 17.49335306... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [3, 12], [12, 13], [12, 14], [12, 15], [15, 16], [17, 18], [19, 20], [15, 22], [22, 23], [14, 1], [21, 16], [23, 1], [11, 6]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [16, 17], [18, 19], [20, 21], [23, 24]], []], 'node_types': ['C', 'C', 'C', 'C'... |
CC(=O)OC[C@@H]1O[C@@H](ON=C2C[C@@H](O)[C@@H](O)[C@@H]3c4c(c(O)n(C[C@@H]5CCCO5)c4O)CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.172694119457024, -1.592913849592726, 12.172694119457024, 0.1287502117611934, 0.15594424455570344, 682.6760000000005, 640.3400000000003, 682.2585186440001, 266, 0, 0.30277500544951097, -0.4941631920451028, 0.4941631920451028, 0.30277500544951097, 0.8958333333333334, 1.5625, 2.1875, 1.4644479771812327, 1418.642865463... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [11, 12], [12, 13], [12, 14], [14, 15], [14, 16], [16, 17], [17, 18], [19, 20], [19, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [21, 28], [28, 29], [18, 30], [30, 31], [31, 32], [7, 33], [33, 34], [34, ... |
CC1(C)N=C(N)N=C(N)N1CCCCc1ccccc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.95345982761026, -0.4140242346938776, 5.95345982761026, 0.25744032978205067, 0.8011257869953531, 273.38399999999996, 250.19999999999996, 273.195345736, 108, 0, 0.22039471776721045, -0.3693475277410169, 0.3693475277410169, 0.22039471776721045, 1.1, 1.8, 2.45, 1.8361747129938137, 504.25497491833937, 14.58757566981053, ... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [4, 6], [7, 8], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [9, 1], [19, 14]], [[3, 4], [6, 7], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '... |
CC(=O)OC[C@H]1O[C@@H](ON=C(C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.113374749492193, -1.3854423356310008, 12.113374749492193, 0.3566343829184433, 0.11197515214721311, 701.7730000000001, 658.4290000000003, 701.2948445760001, 270, 0, 0.30277500544947866, -0.46294874709501543, 0.46294874709501543, 0.30277500544947866, 0.803921568627451, 1.411764705882353, 2.0392156862745097, 1.3011184... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [10, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [19, 20], [21, 22], [23, 24], [26, 27], [28, 29], [30, 31], [26, 33], [34, 35], [7, 36], [36, 37], [37, 38], [38, 39], [36, 41], [41, 42], [42, 43], [43, ... |
CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C=CC[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](C)NC(=O)C=CC[C@H]1C | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [13.120592337289878, -3.979819942947356, 13.120592337289878, 0.04549585590138139, 0.4259861530963593, 621.7530000000002, 578.4090000000001, 621.2720009559998, 238, 0, 0.32794277187564924, -0.46246150369225664, 0.46246150369225664, 0.32794277187564924, 0.7906976744186046, 1.2790697674418605, 1.7906976744186047, 2.265674... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [7, 9], [9, 10], [10, 12], [13, 14], [14, 15], [15, 16], [15, 17], [17, 18], [18, 19], [19, 22], [23, 24], [25, 26], [25, 27], [17, 29], [29, 30], [30, 31], [31, 33], [33, 34], [33, 35], [35, 36], [36, 38], [39, 40], [40, 41], [41, 42], [41, ... |
O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.753804056376657, 0.1480078420256996, 12.753804056376657, 0.1480078420256996, 0.8604034410676923, 342.468, 320.29200000000003, 342.15143232400004, 126, 0, 0.2534822244736277, -0.33804120158775935, 0.33804120158775935, 0.2534822244736277, 1.1666666666666667, 2.0416666666666665, 2.8333333333333335, 1.4211822023314247,... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [15, 22], [12, 23], [7, 2], [23, 8], [22, 12], [21, 17]], [[0, 1], [2, 3], [4, 5], [6, 7], [17, 18], [19, 20]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'N... |
COc1ccccc1-c1ccc2ncnc(N(C)C)c2c1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.447827617157975, 0.8612060657596371, 5.447827617157975, 0.8612060657596371, 0.7364838981607931, 279.343, 262.207, 279.137162164, 106, 0, 0.13888063439819126, -0.4961141551662032, 0.4961141551662032, 0.13888063439819126, 1.0, 1.8095238095238095, 2.5714285714285716, 2.23006899136485, 783.8421611651796, 14.819626477379... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [16, 18], [15, 19], [7, 2], [20, 8], [19, 11]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [19, 20]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C... |
O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.546859611932213, 0.0381467309145882, 12.546859611932213, 0.0381467309145882, 0.8493234906435774, 349.485, 330.3330000000001, 349.10310222800007, 122, 0, 0.2748269424230328, -0.33662033244806455, 0.33662033244806455, 0.2748269424230328, 1.3043478260869565, 2.260869565217391, 3.0434782608695654, 1.416334326748798, 65... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 21], [11, 22], [6, 2], [22, 7], [21, 11], [20, 16]], [[0, 1], [2, 3], [5, 6], [16, 17], [18, 19]], []], 'node_types': ['O', 'C', 'C', 'C', 'S', 'N', 'N', 'N... |
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