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 |
|---|---|---|---|---|---|---|---|---|---|---|
COCCNc1ccnc(-c2ccccc2CN(C)C)n1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | 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, 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... | [5.029875640466369, 0.6493577342170416, 5.029875640466369, 0.6493577342170416, 0.7912747950974444, 286.379, 264.203, 286.179361324, 112, 0, 0.16131012316290186, -0.38286161185210166, 0.38286161185210166, 0.16131012316290186, 1.1904761904761905, 2.0, 2.761904761904762, 2.2308753010700957, 571.7083638773838, 15.079139501... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [17, 19], [20, 5], [15, 10]], [[5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [9, 20]], []], 'node_types': ['C', 'O', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', '... |
COC(=O)C=CC1c2ccccc2C(OC)C1C | 1 | CHEMBL1614110 | 79.4 | 7.100179 | = | A | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.197965718694885, -0.3189370748299316, 11.197965718694885, 0.0912008692365831, 0.6074195016407476, 246.30599999999998, 228.16199999999995, 246.125594436, 96, 0, 0.3296622230874473, -0.4658591725902952, 0.4658591725902952, 0.3296622230874473, 1.2222222222222223, 1.8888888888888888, 2.5, 2.3180547583071087, 464.561447... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [13, 16], [16, 17], [16, 6], [12, 7]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12]], []], 'node_types': ['C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C'], 'node_features'... |
CN(C)c1ccc(-c2ccc3ncnc(-n4ccnc4)c3c2)cc1 | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.426630231574316, 0.8372793314856808, 4.426630231574316, 0.8372793314856808, 0.5799066993258953, 315.38000000000005, 298.244, 315.148395544, 118, 0, 0.14870452757753316, -0.3776609054182182, 0.3776609054182182, 0.14870452757753316, 0.9166666666666666, 1.7083333333333333, 2.4166666666666665, 1.8403666330962736, 972.50... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [17, 18], [14, 20], [6, 22], [23, 3], [21, 7], [20, 10], [19, 15]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C... |
N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)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, 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, 1, 0, 0, 0, 0... | [12.641718317212458, 0.13472399170361005, 12.641718317212458, 0.13472399170361005, 0.8253195008083505, 374.48800000000006, 348.2800000000001, 374.210661452, 144, 0, 0.25346267286316554, -0.33860784130224103, 0.33860784130224103, 0.25346267286316554, 0.9642857142857143, 1.5714285714285714, 2.1785714285714284, 1.27885019... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [10, 13], [13, 14], [14, 15], [15, 16], [16, 18], [19, 20], [21, 22], [15, 24], [24, 25], [5, 26], [27, 2], [12, 7], [23, 18], [25, 10]], [[2, 3], [4, 5], [16, 17], [18, 19], [20, 21], [22, 23], [26, 27]], [[0, 1]]], 'nod... |
N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cnccn4)CC3)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, 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, 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... | [12.618831577045967, -0.006298034646560646, 12.618831577045967, 0.006298034646560646, 0.8247309441363214, 375.4760000000001, 350.2760000000001, 375.20591042000007, 144, 0, 0.2735500969087722, -0.3372217714968708, 0.3372217714968708, 0.2735500969087722, 1.1071428571428572, 1.8928571428571428, 2.5714285714285716, 1.35202... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 17], [18, 19], [20, 21], [14, 23], [23, 24], [11, 25], [5, 26], [27, 2], [25, 7], [24, 11], [22, 17]], [[2, 3], [4, 5], [15, 16], [17, 18], [19, 20], [21, 22], [26, 27]], [[0, 1]]], 'nod... |
C[C@@H](/C=C\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.865643294506377, -0.9207927211543734, 12.865643294506377, 0.3277497828516944, 0.6506683179429368, 316.33200000000005, 299.196, 316.122320624, 120, 0, 0.33857213407157777, -0.45735820760080304, 0.45735820760080304, 0.33857213407157777, 1.2608695652173914, 1.9565217391304348, 2.608695652173913, 2.0721481788908074, 70... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [13, 15], [1, 18], [18, 19], [18, 20], [20, 21], [17, 4], [16, 10]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [15, 16], [8, 17], [20, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C... |
CCCNC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)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, 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... | [11.870019103987426, -0.4542021786267816, 11.870019103987426, 0.0873437893675999, 0.6739011617144556, 397.4710000000002, 370.25500000000017, 397.18892296399997, 154, 0, 0.40672247479809953, -0.4967638065996637, 0.4967638065996637, 0.40672247479809953, 1.0344827586206897, 1.7586206896551724, 2.4482758620689653, 1.702470... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [10, 17], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [25, 26], [24, 27], [19, 8], [28, 21], [16, 11]], [[4, 5], [11, 12], [13, 14], [15, 16], [17, 18], [21, 22], [23, 24], [27, 28]], []], ... |
CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4 | 1 | CHEMBL1614110 | 79.4 | 7.100179 | = | 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... | [11.04192082388511, -0.4632010582010584, 11.04192082388511, 0.008220899470899878, 0.7844714132252055, 353.37400000000014, 334.22200000000004, 353.126322708, 134, 0, 0.230817651173732, -0.45358471964331365, 0.45358471964331365, 0.230817651173732, 0.9615384615384616, 1.7307692307692308, 2.6153846153846154, 1.529186596805... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [4, 12], [12, 13], [13, 14], [13, 15], [15, 16], [17, 18], [19, 20], [21, 22], [19, 23], [23, 24], [24, 25], [22, 1], [8, 3], [22, 12], [11, 7], [21, 16], [25, 18]], [[3, 4], [5, 6], [7, 8], [16, 17], [18, 19], [20, 21]], []], 'nod... |
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | 1 | CHEMBL1614110 | 199.5 | 6.700057 | = | 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, 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, 1, 0, 0, 0, 0... | [12.357201370481192, 0.007110668979356083, 12.357201370481192, 0.007110668979356083, 0.7879645861429156, 388.85100000000017, 367.68300000000016, 388.11898483199997, 142, 0, 0.2600930049178129, -0.48377802494802513, 0.48377802494802513, 0.2600930049178129, 1.0, 1.7407407407407407, 2.5185185185185186, 1.232505401905759, ... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [7, 9], [1, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [20, 22], [22, 23], [23, 24], [14, 25], [25, 26], [10, 4], [26, 11], [21, 16], [24, 19]], [[0, 1], [4, 5], [6, 7], [9, 10], [16, 17], [18, 19], [20, 21]], []], 'node_types... |
CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.62306075207861, 0.028842592592592142, 9.62306075207861, 0.028842592592592142, 0.8694057612364978, 249.30999999999997, 230.15799999999996, 249.136493468, 98, 0, 0.12502436731217254, -0.5079498527956362, 0.5079498527956362, 0.12502436731217254, 1.4444444444444444, 2.3333333333333335, 3.1666666666666665, 1.907874692099... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 3], [17, 7], [14, 8]], [[8, 9], [10, 12], [13, 14]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'O', 'C', 'C'], 'node_... |
COc1ccccc1-c1nc(NC2CC2)c2ccccc2n1 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.444704664273116, 0.5452083595783992, 5.444704664273116, 0.5452083595783992, 0.7921389166364624, 291.354, 274.21799999999996, 291.137162164, 110, 0, 0.16538175535946523, -0.49599122666583995, 0.49599122666583995, 0.16538175535946523, 1.0, 1.7727272727272727, 2.590909090909091, 1.90012381541319, 827.4301460915323, 14.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [7, 2], [21, 8], [14, 12], [20, 15]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N... |
COc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | 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... | [13.13390195893172, -0.1179776077097503, 13.13390195893172, 0.1179776077097503, 0.5156312283691032, 378.4570000000001, 360.3130000000001, 378.115046816, 136, 0, 0.3176914902912232, -0.46673355559313345, 0.46673355559313345, 0.3176914902912232, 1.0740740740740742, 1.9259259259259258, 2.6666666666666665, 1.77423602686231... | [] | {'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], [21, 22], [23, 24], [18, 25], [26, 2], [25, 5], [15, 10], [24, 20]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [16, 17], [20, 21], [22, 23], [25, 26]], []], 'node_types'... |
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)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, 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... | [5.293514492146278, 0.6483158541194255, 5.293514492146278, 0.6483158541194255, 0.6108091114975852, 331.379, 314.24300000000005, 331.14331016400007, 124, 0, 0.14123526048242932, -0.3653200364701711, 0.3653200364701711, 0.14123526048242932, 1.12, 2.04, 2.8, 1.7338328518826627, 1007.1112192711317, 17.225403871315223, 14.0... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [14, 23], [6, 1], [24, 7], [23, 10], [22, 17]], [[1, 2], [4, 6], [7, 8], [9, 10], [11, 12], [13, 14], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'N', 'O... |
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | 1 | CHEMBL1614110 | 316.2 | 6.500038 | = | 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, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ... | [5.948063025851109, 0.8374746183305162, 5.948063025851109, 0.8374746183305162, 0.2846186722244943, 338.98699999999997, 301.69100000000003, 338.26090428409, 132, 0, 0.07860914749075747, -0.32406621329199414, 0.32406621329199414, 0.07860914749075747, 0.7391304347826086, 1.3043478260869565, 1.8695652173913044, 2.290498160... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [7, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [19, 21], [22, 16]], [[16, 17], [18, 19], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'N+', 'C', 'C', 'C', 'C', 'C',... |
CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 | 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, 2, 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... | [10.04255432728647, -0.4853155706727139, 10.04255432728647, 0.016601764353838533, 0.8429853880163447, 291.4350000000001, 262.203, 291.21982916800005, 118, 0, 0.12240601458917126, -0.4905478488352744, 0.4905478488352744, 0.12240601458917126, 1.2380952380952381, 1.9047619047619047, 2.5714285714285716, 1.8766515218979218,... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 6], [6, 7], [6, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [15, 10], [20, 16]], [[10, 11], [12, 13], [14, 15]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'C',... |
C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | 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, 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, 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... | [13.114069704526646, -0.4533196155498487, 13.114069704526646, 0.052807480861198686, 0.2395301807371709, 509.6500000000002, 474.37000000000035, 509.26784197999996, 196, 0, 0.40747120185843794, -0.44467757680627923, 0.44467757680627923, 0.40747120185843794, 1.0, 1.6842105263157894, 2.4473684210526314, 1.1960595961192066,... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [1, 16], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [22, 24], [24, 25], [25, 26], [27, 28], [29, 30], [20, 32], [33, 34], [35, 36], [15, 7], [18, 16], [31, 26], [37, 32], [15, 10]], [[2, 3], [7, 8... |
CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21 | 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, 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... | [2.4994212962962963, 0.06074865362811788, 2.4994212962962963, 0.06074865362811788, 0.8235613107650849, 294.442, 268.234, 294.209598832, 116, 0, 0.04518111110629649, -0.3409374709909818, 0.3409374709909818, 0.04518111110629649, 0.8636363636363636, 1.3636363636363635, 1.8636363636363635, 2.037219316290015, 608.7617496026... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [13, 15], [13, 16], [17, 18], [19, 20], [21, 6], [12, 7], [21, 16]], [[7, 8], [9, 10], [11, 12], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', '... |
CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C)cc12 | 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, 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... | [10.936375813319565, -0.035940149491320295, 10.936375813319565, 0.035940149491320295, 0.7087616881223242, 320.39600000000013, 300.23600000000005, 320.16371126, 122, 0, 0.21643420485024567, -0.3676873254808168, 0.3676873254808168, 0.21643420485024567, 1.0833333333333333, 1.9166666666666667, 2.7083333333333335, 1.9137232... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [14, 22], [23, 7], [23, 11], [20, 15]], [[1, 2], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 23]], []], 'node_types': ['C', 'C', 'O', 'N', 'C', 'C', 'N', ... |
COc1cccc(-c2cncnc2N(C)Cc2ccco2)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [5.402662950408711, 0.6398629220206601, 5.402662950408711, 0.6398629220206601, 0.7219453316206172, 295.342, 278.206, 295.132076784, 112, 0, 0.1395128193891021, -0.4967454498567986, 0.4967454498567986, 0.1395128193891021, 1.2272727272727273, 2.1363636363636362, 2.909090909090909, 1.9486470651837022, 741.1746808367234, 1... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [13, 15], [15, 16], [17, 18], [19, 20], [21, 2], [12, 7], [20, 16]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [16, 17], [18, 19], [6, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N... |
O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1 | 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, 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... | [12.591998500821102, 0.04220775359934814, 12.591998500821102, 0.04220775359934814, 0.8680250851829452, 324.42400000000004, 300.232, 324.183778008, 126, 0, 0.2890630478415265, -0.45919711816676356, 0.45919711816676356, 0.2890630478415265, 1.0416666666666667, 1.9166666666666667, 2.7083333333333335, 1.4115435147956514, 68... | [] | {'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], [15, 16], [17, 18], [19, 20], [14, 22], [11, 23], [6, 2], [23, 7], [22, 11], [21, 16]], [[0, 1], [2, 3], [4, 5], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C... |
COc1cc2c(cc1O)CCN[C@H]2C | 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, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.607366780045352, 0.23643518518518536, 9.607366780045352, 0.23643518518518536, 0.7115849825505562, 193.24599999999998, 178.12599999999998, 193.11027872, 76, 0, 0.1603294899515384, -0.5042477608241109, 0.5042477608241109, 0.1603294899515384, 1.5, 2.2857142857142856, 3.0, 2.488269892147877, 349.38592250333227, 10.12939... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [5, 9], [9, 10], [10, 11], [11, 12], [12, 13], [7, 2], [12, 4]], [[2, 3], [4, 5], [6, 7]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'N', 'C', 'C'], '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.... |
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 | 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, 1, 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... | [9.290343314346151, 0.18281439593488713, 9.290343314346151, 0.18281439593488713, 0.5021357205153985, 337.343, 322.223, 337.12872272000004, 126, 0, 0.258894350129936, -0.5079666451802655, 0.5079666451802655, 0.258894350129936, 1.12, 1.96, 2.72, 1.5076706006068548, 993.4354492195815, 17.225403871315226, 13.12454557935371... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [10, 12], [14, 15], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [24, 1], [13, 7], [24, 15], [22, 18]], [[1, 2], [7, 8], [9, 10], [12, 13], [3, 14], [15, 16], [18, 19], [20, 21], [17, 23]], []], 'node_types': ['N', 'C', 'N', 'C... |
COC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2 | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.788666619937644, -0.1800877761628814, 11.788666619937644, 0.1800877761628814, 0.7746538513462329, 378.51600000000013, 348.2760000000001, 378.2307282, 148, 0, 0.4089732620388793, -0.4527356200161609, 0.4527356200161609, 0.4089732620388793, 0.8214285714285714, 1.2857142857142858, 1.75, 1.4617321700478958, 720.2068621... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [13, 20], [21, 22], [23, 24], [12, 26], [26, 27], [9, 4], [19, 14], [25, 20], [27, 7]], [[2, 3], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'n... |
Fc1ccc(C(OCCN2CCN(C/C=C\c3ccccc3)CC2)c2ccc(F)cc2)cc1 | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 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... | [13.390743382959618, -0.351284465792181, 13.390743382959618, 0.28417554958584135, 0.435862769214348, 448.55700000000013, 418.3170000000002, 448.23262001999996, 172, 0, 0.12273087774121308, -0.36745935350893005, 0.36745935350893005, 0.12273087774121308, 0.7272727272727273, 1.2727272727272727, 1.8484848484848484, 1.25084... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [12, 22], [22, 23], [5, 24], [25, 26], [27, 28], [27, 29], [4, 31], [32, 1], [23, 9], [30, 24], [21, 16]], [[1, 2], [3, 4], [14, 15], [16, 17], [18, 19], [20, 21],... |
C#C[C@H](N)CCC(=O)O | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | 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... | [9.895530045351475, -0.860462962962963, 9.895530045351475, 0.04699074074074061, 0.516399857354288, 127.14299999999999, 118.07099999999998, 127.063328528, 50, 0, 0.30293710393147943, -0.4812292285915437, 0.4812292285915437, 0.30293710393147943, 1.8888888888888888, 2.4444444444444446, 2.7777777777777777, 3.30151931808239... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [2, 4], [4, 5], [5, 6], [6, 8]], [[6, 7]], [[0, 1]]], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'O', 'O'], '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, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0... |
C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.831481481481482, -4.043912037037036, 11.831481481481482, 0.011759259259259691, 0.6683263225409428, 237.236, 230.17999999999998, 237.009578704, 82, 0, 0.2758218993744646, -0.2681877087078214, 0.2758218993744646, 0.2681877087078214, 1.3125, 1.9375, 2.5, 2.7171192845050944, 602.9999739270341, 11.922285251880869, 8.082... | [] | {'adjacency_lists': [[[1, 2], [2, 4], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 4], [12, 7]], [[0, 1], [2, 3], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [13, 15]], []], 'node_types': ['C', 'C', 'C', 'O', 'N', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'S', 'O', 'O'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0... |
NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1 | 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, 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... | [12.148592214663644, -3.4789536092214663, 12.148592214663644, 0.2500140148652057, 0.8050175533329081, 312.822, 295.68600000000004, 312.069926464, 108, 0, 0.24008219108159587, -0.3304726626385496, 0.3304726626385496, 0.24008219108159587, 1.15, 1.95, 2.7, 2.2362322585707854, 701.3861629572837, 14.58757566981053, 10.97258... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 9], [10, 11], [12, 13], [13, 14], [15, 16], [17, 18], [19, 9], [18, 12]], [[6, 7], [6, 8], [9, 10], [11, 12], [13, 15], [16, 17], [18, 19]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'N', 'S', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C',... |
O=C(O)c1ccc(Oc2nc3ccccc3s2)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, 0, 0, 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... | [10.736871553437211, -0.9522804752066121, 10.736871553437211, 0.23300915427899582, 0.7870046382395584, 271.29699999999997, 262.22499999999997, 271.030314148, 94, 0, 0.3351828676884495, -0.4776392250079566, 0.4776392250079566, 0.3351828676884495, 1.105263157894737, 1.8421052631578947, 2.526315789473684, 1.85609690629600... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [6, 17], [18, 3], [16, 8], [15, 10]], [[0, 1], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [17, 18]], []], 'node_types': ['O', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'S', 'C... |
O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccc3)C2)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, 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... | [12.570962966606906, 0.03447788065843649, 12.570962966606906, 0.03447788065843649, 0.852692418461265, 310.39700000000005, 288.221, 310.168127944, 120, 0, 0.2890633499205173, -0.45919711815596, 0.45919711815596, 0.2890633499205173, 1.0, 1.8695652173913044, 2.652173913043478, 1.480727813110938, 667.9427641552919, 15.7004... | [] | {'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], [14, 21], [11, 22], [6, 2], [22, 7], [21, 11], [20, 15]], [[0, 1], [2, 3], [4, 5], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'O', 'N... |
Cc1cccc(C#Cc2ccccc2)n1 | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0... | [4.314635770975056, 0.8183824640967501, 4.314635770975056, 0.8183824640967501, 0.5861607432558803, 193.24900000000002, 182.16099999999997, 193.089149352, 72, 0, 0.11330960016794285, -0.2446649963075256, 0.2446649963075256, 0.11330960016794285, 0.8666666666666667, 1.6666666666666667, 2.4, 2.26211659684655, 503.607064108... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [14, 1], [13, 8]], [[1, 2], [3, 4], [8, 9], [10, 11], [12, 13], [5, 14]], [[6, 7]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,... |
CS(=O)(=O)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.830333286604308, -3.0545601213577873, 11.830333286604308, 0.28783205257411604, 0.7839077539426914, 398.57200000000023, 368.3320000000002, 398.2027992, 150, 0, 0.2107001003347373, -0.29232691421455664, 0.29232691421455664, 0.2107001003347373, 0.75, 1.1785714285714286, 1.6071428571428572, 1.4839272140502926, 825.8330... | [] | {'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [11, 18], [19, 20], [21, 22], [10, 24], [24, 25], [7, 26], [26, 27], [27, 4], [25, 7], [17, 12], [23, 18]], [[1, 2], [1, 3], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'n... |
COCC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 | 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, 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... | [11.917268794347759, 0.1424662687590732, 11.917268794347759, 0.1424662687590732, 0.8556244114575532, 316.44500000000016, 288.221, 316.215078136, 126, 0, 0.2480479111229759, -0.3748714204004001, 0.3748714204004001, 0.2480479111229759, 1.0434782608695652, 1.6521739130434783, 2.260869565217391, 1.465979211356387, 499.3607... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [11, 19], [19, 20], [8, 21], [21, 22], [22, 5], [20, 8], [18, 13]], [[3, 4], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'O', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C... |
COc1cccc(Cn2c(=O)c(C)nc3cnc(OCc4ccccc4)nc32)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, 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... | [12.800180741309887, -0.20089882236437062, 12.800180741309887, 0.199813292600991, 0.5049281820284455, 388.42700000000013, 368.26700000000017, 388.1535405, 146, 0, 0.31831564357206593, -0.4967567572819911, 0.4967567572819911, 0.31831564357206593, 1.0, 1.793103448275862, 2.586206896551724, 1.7090652488101026, 1205.814000... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [19, 20], [21, 22], [23, 24], [17, 26], [28, 2], [27, 8], [27, 14], [25, 20]], [[2, 3], [4, 5], [9, 10], [11, 13], [14, 15], [16, 17], [20, 21], [22, 23], [24, 25], [26, 27], [6, 28]]... |
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12 | 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, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0... | [11.621452720509515, -0.16055604246667343, 11.621452720509515, 0.1605560424666732, 0.4129569534433358, 464.6500000000004, 424.33000000000027, 464.30389313999996, 184, 0, 0.2531121004488178, -0.4967576087280766, 0.4967576087280766, 0.2531121004488178, 1.0294117647058822, 1.8235294117647058, 2.6176470588235294, 1.0816724... | [] | {'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], [14, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 27], [28, 29], [16, 31], [31, 32], [32, 33], [7, 2], [33, 10], [11, 5], [33, 14], [29,... |
C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 3, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 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... | [13.178212199487593, -0.4815820810703342, 13.178212199487593, 0.0724051876387739, 0.3443951366616236, 500.6390000000002, 464.35100000000034, 500.26750763199993, 194, 0, 0.40747120185843794, -0.44467757680627923, 0.44467757680627923, 0.40747120185843794, 0.918918918918919, 1.4864864864864864, 2.081081081081081, 1.405276... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 7], [5, 8], [8, 9], [10, 11], [12, 13], [1, 15], [15, 16], [16, 17], [17, 18], [17, 19], [19, 20], [20, 21], [21, 23], [23, 24], [24, 25], [26, 27], [28, 29], [19, 31], [32, 33], [34, 35], [14, 9], [17, 15], [30, 25], [36, 31]], [[2, 3], [9, 10], [11, 12... |
COc1ccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc1 | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | A | [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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [10.544132495590828, -0.39092025699168564, 10.544132495590828, 0.09583257222642172, 0.7302513897970903, 351.36200000000014, 334.22600000000006, 351.12190602399994, 132, 0, 0.23080402535961664, -0.5074308629546423, 0.5074308629546423, 0.23080402535961664, 1.0769230769230769, 1.7692307692307692, 2.4615384615384617, 1.768... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [6, 14], [15, 16], [17, 18], [19, 20], [17, 21], [21, 22], [22, 23], [5, 24], [25, 2], [13, 8], [19, 14], [23, 16]], [[2, 3], [4, 5], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [24, 25]], []], 'node_types': ['C', 'O'... |
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)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, 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, 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... | [9.741298159695976, 0.26938108885529544, 9.741298159695976, 0.26938108885529544, 0.9056709671480019, 281.35900000000004, 262.207, 281.152812228, 108, 0, 0.11715623962594243, -0.5078860212629387, 0.5078860212629387, 0.11715623962594243, 1.1428571428571428, 1.9523809523809523, 2.619047619047619, 1.9500928807175926, 649.3... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [5, 12], [13, 14], [15, 16], [16, 17], [4, 19], [20, 1], [11, 7], [18, 12]], [[1, 2], [3, 4], [7, 8], [12, 13], [14, 15], [16, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C'... |
CO[C@]1(C2=NCCN2)COc2ccccc2O1 | 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, 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... | [5.9121296296296295, -0.9396296296296294, 5.9121296296296295, 0.2979629629629632, 0.8221082758747749, 234.25500000000002, 220.14299999999997, 234.100442308, 90, 0, 0.3034504060175145, -0.4822667151904283, 0.4822667151904283, 0.3034504060175145, 1.3529411764705883, 2.176470588235294, 2.8823529411764706, 1.94317823978730... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [5, 6], [6, 7], [2, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 2], [7, 3], [15, 10]], [[3, 4], [10, 11], [12, 13], [14, 15]], []], 'node_types': ['C', 'O', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O'], 'node_features': [[0.... |
COc1cccc([C@@H]2Oc3ccc(OC)cc3C(NO[C@@H](C)CN3CCCc4nc(C)c(C)cc43)C2=O)c1 | 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, 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... | [13.755686342926673, -0.7975354756028252, 13.755686342926673, 0.14831087514844676, 0.42608038843407575, 517.6260000000004, 482.34600000000034, 517.25767122, 200, 0, 0.20114595449268777, -0.4967552525057619, 0.4967552525057619, 0.20114595449268777, 1.105263157894737, 1.894736842105263, 2.6842105263157894, 1.354004349735... | [] | {'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, 18], [18, 19], [19, 20], [20, 21], [20, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [28, 29], [29, 30], [31, 32], [31, 33], [17, 35], [37, 2], [35, 7], [16, 9], [34, 23], [34, ... |
C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [11.075594510391138, -0.9088588382884017, 11.075594510391138, 0.11357418430335087, 0.7210430866196731, 337.46300000000014, 310.24700000000007, 337.20417910400005, 132, 0, 0.16230970436950706, -0.3770338698968007, 0.3770338698968007, 0.16230970436950706, 1.24, 2.04, 2.84, 1.5319846700877746, 801.194381990157, 17.4493829... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [2, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [12, 13], [13, 14], [15, 16], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [22, 23], [23, 24], [23, 2], [23, 6], [20, 7], [18, 10]], [[10, 11], [14, 15], [16, 12]], [[0, 1]]], 'node_types': ['C', 'C',... |
CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32 | 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, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0... | [12.921032690854117, -0.18979166666666702, 12.921032690854117, 0.041558484504913284, 0.7801598920383878, 350.462, 324.2540000000001, 350.199428072, 136, 0, 0.35449076606061886, -0.4613153342905681, 0.4613153342905681, 0.35449076606061886, 1.2692307692307692, 2.1153846153846154, 2.923076923076923, 1.8488750308563915, 92... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [18, 5], [24, 19], [25, 7], [25, 13], [24, 16]], [[3, 4], [5, 6], [16, 17], [19, 20], [21, 22], [23, 24]], []], 'node_types... |
O=C(c1csnn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2 | 1 | CHEMBL1614110 | 501.2 | 6.299989 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.609036990308013, 0.036347409022303934, 12.609036990308013, 0.036347409022303934, 0.6023565638827442, 432.59300000000013, 404.36900000000026, 432.198382516, 160, 0, 0.2748073938430802, -0.33718696524409153, 0.33718696524409153, 0.2748073938430802, 0.8387096774193549, 1.3870967741935485, 1.903225806451613, 1.25633207... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [10, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [16, 23], [24, 25], [26, 27], [15, 29], [29, 30], [6, 2], [12, 7], [22, 17], [28, 23], [30, 10]], [[0, 1], [2, 3], [5, 6], [17, 18], [19, 20], [21, 22]... |
CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2 | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.238181677412829, -4.4568853510756945, 13.238181677412829, 0.17663660847463158, 0.8133003154396615, 353.3690000000001, 339.25700000000006, 353.080967728, 126, 0, 0.4170626583266684, -0.3060484641354688, 0.4170626583266684, 0.3060484641354688, 1.375, 2.1666666666666665, 2.7916666666666665, 1.9206454080331699, 765.153... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [8, 10], [8, 11], [5, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [12, 22], [22, 23], [7, 2], [21, 16], [23, 4]], [[2, 3], [4, 5], [6, 7], [13, 14], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'S', 'C', 'C', 'C', 'C', 'C', 'C',... |
COCCc1ccc(OC[C@H](O)CNC(C)C)cc1 | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | A | [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 1, 0, 0, 0, 0... | [9.72607924092502, -0.4902148835378455, 9.72607924092502, 0.3027160493827161, 0.7135696186852986, 267.36899999999997, 242.16899999999995, 267.18344366, 108, 0, 0.11895622189073655, -0.4908491126928612, 0.4908491126928612, 0.11895622189073655, 1.2105263157894737, 1.894736842105263, 2.473684210526316, 2.285695819256649, ... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [12, 13], [13, 14], [14, 15], [14, 16], [7, 17], [18, 4]], [[4, 5], [6, 7], [17, 18]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C'], 'node_feat... |
COc1ccccc1CNc1ccnc(-c2ccccc2OC)n1 | 1 | CHEMBL1614110 | 1,584.9 | 5.799998 | = | 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... | [5.382243837745281, 0.6174516565885613, 5.382243837745281, 0.6174516565885613, 0.7487048175532502, 321.38000000000005, 302.228, 321.147726848, 122, 0, 0.16473938309942035, -0.4964065227617288, 0.4964065227617288, 0.16473938309942035, 0.875, 1.5833333333333333, 2.375, 1.8085439431767218, 820.9670953062663, 16.7778101141... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [21, 22], [7, 2], [23, 10], [20, 15]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [14, 23]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', '... |
C[C@@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H](C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@H]12 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 2, 1, 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... | [14.030274523822762, -0.11698241716583468, 14.030274523822762, 0.039439714786833946, 0.4067742260475269, 610.8470000000001, 560.4470000000001, 610.3995248400001, 240, 0, 0.22878304230962082, -0.35638859274692364, 0.35638859274692364, 0.22878304230962082, 0.8666666666666667, 1.5333333333333334, 2.2444444444444445, 0.930... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 6], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [13, 14], [14, 15], [14, 16], [16, 17], [17, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [33, 34], [34, 35], [35, 36], [36, 37], [37, 38], [... |
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12 | 1 | CHEMBL1614110 | 501.2 | 6.299989 | = | 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... | [11.029075491307633, -0.4430876795162513, 11.029075491307633, 0.22292233560090668, 0.8834235503255572, 294.398, 272.222, 294.17321332399996, 114, 0, 0.09518632364708746, -0.3867480180763347, 0.3867480180763347, 0.09518632364708746, 1.3181818181818181, 2.1818181818181817, 2.9545454545454546, 1.6692310274474265, 693.3995... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [13, 14], [15, 16], [17, 18], [19, 20], [7, 2], [21, 12], [9, 4], [21, 16]], [[0, 1], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C'... |
C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1 | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | 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, 1, 0, 0, 0, 1... | [10.79896699420509, -1.502943121693122, 10.79896699420509, 0.09716553287981888, 0.6778474514564048, 209.20099999999996, 198.11299999999994, 209.068807832, 80, 0, 0.3351785969707554, -0.47962544183871125, 0.47962544183871125, 0.3351785969707554, 1.2, 1.6666666666666667, 2.0, 3.0884978179090283, 394.3883447799397, 11.637... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [1, 6], [7, 8], [9, 10], [10, 12], [9, 13], [14, 6]], [[3, 4], [6, 7], [8, 9], [10, 11], [13, 14]], []], 'node_types': ['C', 'C', 'N', 'C', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0... |
COc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1 | 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0... | [12.895402494331066, -0.3901917989417989, 12.895402494331066, 0.10984770617256223, 0.7124094791538468, 332.32300000000015, 320.2270000000001, 332.10217362400005, 122, 0, 0.3176913130216863, -0.46673355656737514, 0.46673355656737514, 0.3176913130216863, 1.28, 2.12, 2.84, 2.3020596023938618, 1090.9590999580473, 17.811190... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [7, 16], [16, 18], [18, 19], [19, 20], [20, 21], [18, 23], [24, 2], [23, 5], [15, 8]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 15], [16, 17], [23, 24]], [[13, 14], [21, 22]]], 'node_types': ['C', 'O', 'C', 'N', 'C', 'C', ... |
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [13.82941552563531, -1.2990377762802912, 13.82941552563531, 0.056571266054367575, 0.19750207121883465, 670.855, 620.455, 670.3842687, 262, 0, 0.27006304679734344, -0.3896351979620376, 0.3896351979620376, 0.27006304679734344, 0.9387755102040817, 1.6326530612244898, 2.3469387755102042, 1.3531975435934802, 1625.6024314296... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [23, 24], [25, 26], [20, 28], [28, 29], [29, 31], [31, 32], [32, 33], [33, 34], [31, 36], [36, 37], [37, ... |
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1 | 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, 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... | [13.202534445043447, -4.987774692649037, 13.202534445043447, 0.044071644670264476, 0.5743484102692153, 471.4450000000004, 448.2610000000003, 471.1745316760001, 178, 0, 0.41594975056138306, -0.3380424478308392, 0.41594975056138306, 0.3380424478308392, 0.9090909090909091, 1.5454545454545454, 2.1515151515151514, 1.5226562... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [5, 7], [5, 8], [9, 10], [10, 11], [11, 12], [11, 13], [11, 14], [1, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [23, 31], [20, 32], [15, 2], [32, 16], [31, 20], [30, 25]], [[0, 1], [2, 3], [4, 9... |
COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)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, 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... | [12.730089616888026, -0.31813946689664707, 12.730089616888026, 0.06427983278813043, 0.8242329729393362, 409.4860000000001, 382.2700000000002, 409.200156344, 158, 0, 0.41474663017049324, -0.4967658883302944, 0.4967658883302944, 0.41474663017049324, 0.9, 1.6333333333333333, 2.3666666666666667, 1.3420657794375197, 887.081... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 19], [19, 20], [21, 22], [23, 24], [16, 26], [12, 27], [5, 28], [29, 2], [27, 9], [26, 12], [25, 20]], [[2, 3], [4, 5], [7, 8], [17, 18], [20, 21], [22, 23], [24, 25]... |
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 21, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ... | [12.171715726694487, -4.402549045703627, 12.171715726694487, 0.038056406603276915, 0.0768095740912271, 550.7620000000002, 491.2900000000003, 550.4110742379999, 222, 0, 0.2676714060483398, -0.7561178004276733, 0.7561178004276733, 0.2676714060483398, 0.8108108108108109, 1.2972972972972974, 1.7567567567567568, 3.753952476... | [] | {'adjacency_lists': [[[0, 1], [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], [16, 17], [17, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 26], [24, 27], [27, 28], [28, 29], [29, 30], [30, 31], [30, 32], [30, 33], [21, 34... |
NNC(=O)c1ccc[n+](CCc2ccccc2)c1 | 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, 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... | [11.390449928058153, -0.27401748971193407, 11.390449928058153, 0.27401748971193407, 0.3607876169531561, 242.302, 226.17399999999995, 242.12878855209, 92, 0, 0.27073241701301287, -0.289946292015221, 0.289946292015221, 0.27073241701301287, 1.1666666666666667, 1.9444444444444444, 2.6666666666666665, 2.0369898220869214, 52... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [17, 4], [16, 11]], [[2, 3], [4, 5], [6, 7], [11, 12], [13, 14], [15, 16], [8, 17]], []], 'node_types': ['N', 'N', 'C', 'O', 'C', 'C', 'C', 'C', 'N+', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features... |
CO[C@@H]1COC(=O)C(OCc2ccccc2)=CC[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C=CC[C@H]1C | 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.061911170716535, -0.6063893931319566, 13.061911170716535, 0.03386667341663818, 0.5170828965728136, 543.6570000000003, 502.3290000000004, 543.2832172719999, 214, 0, 0.37284964026476924, -0.4818943978325712, 0.4818943978325712, 0.37284964026476924, 0.9230769230769231, 1.5897435897435896, 2.282051282051282, 1.81041040... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [20, 23], [23, 24], [24, 25], [25, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [32, 34], [35, 36], [36, 37], [37, 38], [37, 2], [15, 1... |
Cc1noc(C)c1-c1nccc(NCc2cccs2)n1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.159697541448985, 0.6365088813303099, 5.159697541448985, 0.6365088813303099, 0.7957940570883332, 286.36, 272.248, 286.088832068, 102, 0, 0.166485601339707, -0.36505924622292707, 0.36505924622292707, 0.166485601339707, 1.3, 2.2, 2.9, 1.826601134184687, 686.2995354076824, 13.94938298937633, 11.25199549456228, 12.068492... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [6, 1], [19, 7], [18, 14]], [[1, 2], [4, 6], [7, 8], [9, 10], [14, 15], [16, 17], [11, 19]], []], 'node_types': ['C', 'C', 'N', 'O', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C... |
COCC(=O)N1CCC2(CC1)CN(c1ccccn1)C2 | 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, 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, 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... | [11.781797489861162, 0.11412558554694208, 11.781797489861162, 0.11412558554694208, 0.8301481380078648, 275.35200000000003, 254.18399999999997, 275.163376912, 108, 0, 0.24804794558300855, -0.37487142040010846, 0.37487142040010846, 0.24804794558300855, 1.35, 2.1, 2.7, 1.5160166060630522, 461.26678687834965, 14.0017892321... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [8, 11], [11, 12], [12, 13], [14, 15], [16, 17], [12, 19], [10, 5], [18, 13], [19, 8]], [[3, 4], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'O', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C... |
Clc1ccccc1-c1ccc2ncnc(NC3CCNCC3)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, 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... | [6.351533355685742, 0.45214756375801335, 6.351533355685742, 0.45214756375801335, 0.7540848732468562, 338.84200000000016, 319.69000000000005, 338.129824288, 122, 0, 0.13702725401893726, -0.3666275628935061, 0.3666275628935061, 0.13702725401893726, 1.0416666666666667, 1.875, 2.7083333333333335, 1.7437412874573244, 858.86... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [14, 22], [6, 1], [23, 7], [22, 10], [21, 16]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [22, 23]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', '... |
c1cncc([C@@H]2CCCCN2)c1 | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | 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... | [4.119871504157219, 0.5485648148148146, 4.119871504157219, 0.5485648148148146, 0.6818149785973887, 162.23600000000002, 148.12399999999997, 162.115698448, 64, 0, 0.03350047873657933, -0.3098847398594188, 0.3098847398594188, 0.03350047873657933, 1.4166666666666667, 2.4166666666666665, 3.0833333333333335, 2.08251008693882... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 0], [10, 5]], [[0, 1], [2, 3], [4, 11]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C'], '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, 0.0, 1.... |
Cc1ccccc1-c1nccc(NCc2cccs2)n1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | 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, 0, 0, 0, 0, 0... | [4.585677437641723, 0.763221844293273, 4.585677437641723, 0.763221844293273, 0.7811929966248037, 281.384, 266.26399999999995, 281.09866848, 100, 0, 0.161249434834992, -0.36505927125183807, 0.36505927125183807, 0.161249434834992, 1.1, 2.0, 2.8, 1.8093874958828202, 692.4564224710781, 13.7862462825598, 11.205934685356961,... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [6, 1], [19, 7], [18, 14]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [14, 15], [16, 17], [11, 19]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C... |
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 | 1 | CHEMBL1614110 | 1,258.9 | 5.900009 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.968935185185185, -0.6526620370370377, 9.968935185185185, 0.048361638636936766, 0.6389509580864461, 239.315, 218.14699999999996, 239.152143532, 96, 0, 0.12060718497834182, -0.5075837293484645, 0.5075837293484645, 0.12060718497834182, 1.2941176470588236, 1.9411764705882353, 2.4705882352941178, 2.7202058661391737, 371.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 6], [6, 7], [6, 8], [9, 10], [11, 12], [11, 13], [13, 14], [14, 15], [16, 8]], [[8, 9], [10, 11], [13, 16]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'O', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, ... |
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)N=C(Cc2ccccc2O)C1=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, 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... | [12.556592328710384, -0.9597649830261663, 12.556592328710384, 0.03713272528707057, 0.3794694098258434, 376.32400000000007, 364.2280000000002, 376.06953610399995, 138, 0, 0.3546450635515167, -0.507662528468501, 0.507662528468501, 0.3546450635515167, 1.0, 1.7142857142857142, 2.5, 1.617899530838431, 1115.1839269793882, 19... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [9, 11], [12, 13], [13, 14], [14, 16], [17, 18], [18, 19], [20, 21], [22, 23], [24, 25], [17, 26], [11, 1], [26, 13], [8, 3], [24, 19]], [[0, 1], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [19, 20], [21, 22], [23, 24], [26, 27]], []], 'no... |
COCC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)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... | [12.117842310421363, 0.12553504202622423, 12.117842310421363, 0.12553504202622423, 0.7989744857401342, 378.51600000000013, 348.2760000000001, 378.2307282, 148, 0, 0.24804792824695046, -0.3748714204002549, 0.3748714204002549, 0.24804792824695046, 0.9642857142857143, 1.7142857142857142, 2.4642857142857144, 1.455718282305... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [17, 18], [19, 20], [21, 22], [12, 25], [8, 26], [26, 27], [27, 5], [25, 8], [24, 13], [23, 18]], [[3, 4], [13, 14], [15, 16], [18, 19], [20, 21], [22, 23], [17, 24]], []], 'n... |
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 5, 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... | [13.39491873018184, -0.3421522343872221, 13.39491873018184, 0.27940230695545587, 0.41575807881255283, 450.5730000000001, 418.3170000000002, 450.24827008399996, 174, 0, 0.12273087774121308, -0.36745935350895853, 0.36745935350895853, 0.12273087774121308, 0.6666666666666666, 1.1818181818181819, 1.7272727272727273, 1.22291... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [12, 22], [22, 23], [5, 24], [25, 26], [27, 28], [27, 29], [4, 31], [32, 1], [23, 9], [30, 24], [21, 16]], [[1, 2], [3, 4], [16, 17], [18, 19], [20, 21],... |
C#CCCCON=C1C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(-c4cccc(Oc5ccccc5)c4)c3O)CC[C@H]12 | 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, 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... | [11.37143465640916, -1.1265384804242824, 11.37143465640916, 0.09805768125958303, 0.21821148999133322, 502.5670000000003, 472.3270000000004, 502.21038667999994, 192, 0, 0.20212683855362293, -0.4939199171902739, 0.4939199171902739, 0.20212683855362293, 1.027027027027027, 1.8108108108108107, 2.5945945945945947, 1.47701309... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [8, 9], [9, 10], [9, 11], [11, 12], [11, 13], [13, 14], [14, 15], [16, 17], [16, 18], [18, 19], [20, 21], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [18, 32], [32, 33], [15, 34], [34, 35], [35, 36], [36, 7], [36, 13], [31, 19], [30, 25]], [[6,... |
COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1 | 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, 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... | [5.488036532654588, 0.5504265873015873, 5.488036532654588, 0.5504265873015873, 0.5177485958003097, 390.44300000000015, 368.26700000000017, 390.16919056399996, 148, 0, 0.14123526048242932, -0.4966244299835039, 0.4966244299835039, 0.14123526048242932, 1.0, 1.8620689655172413, 2.586206896551724, 1.683996422961251, 1150.65... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [15, 23], [5, 25], [25, 26], [26, 27], [28, 2], [24, 8], [24, 12]], [[2, 3], [4, 5], [8, 9], [10, 11], [12, 13], [14, 15], [17, 19], [23, 24], [25, 28], [21, 16]... |
N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)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, 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, 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, 1, 0, 0, 0, 0... | [12.604240799121094, -0.23998400666059383, 12.604240799121094, 0.1672149392164275, 0.8122304870976866, 375.4720000000001, 350.2720000000001, 375.19467704, 144, 0, 0.41474632572898834, -0.41020913793619856, 0.41474632572898834, 0.41020913793619856, 1.0357142857142858, 1.8214285714285714, 2.5714285714285716, 1.3542645547... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 17], [17, 18], [19, 20], [21, 22], [14, 24], [10, 25], [5, 26], [27, 2], [25, 7], [24, 10], [23, 18]], [[2, 3], [4, 5], [15, 16], [18, 19], [20, 21], [22, 23], [26, 27]], [[0, 1]]], 'nod... |
COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1 | 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, 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, 1, 0, 0, 0, 0... | [9.140473757216284, 0.6111508508627017, 9.140473757216284, 0.6111508508627017, 0.532851182718689, 369.42800000000005, 350.2760000000001, 369.15896022800007, 138, 0, 0.136782170857886, -0.4967429680665144, 0.4967429680665144, 0.136782170857886, 1.2142857142857142, 2.142857142857143, 3.0, 1.5269891160490239, 1159.0210499... | [] | {'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], [19, 20], [21, 22], [22, 23], [8, 26], [27, 2], [26, 5], [17, 12], [25, 18]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 25], [26, 27]], [[23, 24]]], 'nod... |
CC1(O)C(=O)C=C2C=C3CCCN3C=C2C1=O | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.044397203325774, -1.9023800075585786, 12.044397203325774, 0.4446759259259263, 0.6231907301510863, 231.25099999999995, 218.14699999999996, 231.089543276, 88, 0, 0.20362909066719423, -0.3741919054836992, 0.3741919054836992, 0.20362909066719423, 1.3529411764705883, 2.1176470588235294, 2.8823529411764706, 2.13441808803... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 1], [14, 6], [12, 8]], [[3, 4], [5, 6], [7, 8], [13, 14], [15, 16]], []], 'node_types': ['C', 'C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'O'], 'node_features': [[0.... |
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1 | 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, 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... | [14.51828955805344, -1.3475012073654402, 14.51828955805344, 0.012114236098238695, 0.17853339334238003, 700.8360000000001, 656.484, 700.326085128, 268, 0, 0.3323098404751893, -0.49676821874009536, 0.49676821874009536, 0.3323098404751893, 0.8653846153846154, 1.5961538461538463, 2.3076923076923075, 1.2469720446069947, 213... | [] | {'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], [30, 31], [32, 33], [34, 35], [35, 36], [34, 37], [25, 39], [39, 40], [40, 41], [41... |
O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.55215965686739, -0.353622233488079, 13.55215965686739, 0.046291479866584995, 0.4997047981138196, 442.5780000000001, 411.33000000000027, 442.242041832, 170, 0, 0.2534557026573796, -0.33860794948357226, 0.33860794948357226, 0.2534557026573796, 0.7272727272727273, 1.2727272727272727, 1.8181818181818181, 1.245097240563... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [12, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [18, 25], [26, 27], [28, 29], [17, 31], [31, 32], [8, 2], [14, 9], [24, 19], [30, 25], [32, 12]], [[0, 1], [2, 3], [4, 5], [6, 8], [19, 20]... |
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.46365731178842, -0.24386232335118474, 13.46365731178842, 0.006286248557172636, 0.5438612576373347, 404.5040000000001, 378.2960000000002, 404.206405272, 154, 0, 0.12272961322240376, -0.29713306349585666, 0.29713306349585666, 0.12272961322240376, 0.7, 1.2333333333333334, 1.7666666666666666, 1.4309030833191965, 899.08... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [7, 8], [9, 10], [9, 11], [5, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [16, 26], [26, 27], [4, 28], [29, 1], [12, 6], [27, 13], [25, 20]], [[1, 2], [3, 4], [6, 7], [8, 9], [11, 12], [18, 19], [20, 21], [22, 23], [24, 25], ... |
CC(=O)NCCNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.0129775441615, -0.05519029255022412, 11.0129775441615, 0.05519029255022412, 0.6881142122865855, 350.3780000000001, 332.2340000000001, 350.137890436, 132, 0, 0.23080068800610928, -0.4535950382923515, 0.4535950382923515, 0.23080068800610928, 1.0769230769230769, 1.9230769230769231, 2.8076923076923075, 1.67828792386742... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [14, 16], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [25, 7], [15, 10], [25, 20], [18, 13]], [[1, 2], [7, 8], [10, 11], [12, 13], [14, 15], [9, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', '... |
COc1ccc2c3c([nH]c2c1)C(C)=NCC3 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.230916477702191, 0.8895266439909297, 5.230916477702191, 0.8895266439909297, 0.7778404555031401, 214.26799999999997, 200.15599999999998, 214.110613068, 82, 0, 0.12047575102260943, -0.4966869781533359, 0.4966869781533359, 0.12047575102260943, 1.375, 2.25, 3.0625, 2.280456454218363, 580.8752736714824, 11.12095586463013... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [7, 11], [11, 12], [13, 14], [14, 15], [10, 2], [9, 5], [15, 6]], [[2, 3], [4, 5], [6, 7], [9, 10], [11, 13]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0,... |
c1ccc(N2CCC3(CCNCC3)CC2)nc1 | 1 | CHEMBL1614110 | 1,258.9 | 5.900009 | = | 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... | [4.449550107079869, 0.6354467828798185, 4.449550107079869, 0.6354467828798185, 0.8015439592807316, 231.34299999999996, 210.17499999999995, 231.17354767199998, 92, 0, 0.12795716849341465, -0.35658392492831753, 0.35658392492831753, 0.12795716849341465, 1.0588235294117647, 1.8235294117647058, 2.4705882352941178, 1.6384487... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [7, 13], [13, 14], [3, 15], [16, 0], [14, 4], [12, 7]], [[0, 1], [2, 3], [15, 16]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C'], 'node_features': [[0.0,... |
Cc1ccc([C@@H](O)c2cnc(C)n2Cc2ccccc2)cc1 | 1 | CHEMBL1614110 | 631 | 6.199971 | = | 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... | [10.694095490047872, -0.6615627362055945, 10.694095490047872, 0.6615627362055945, 0.7971250417682948, 292.382, 272.222, 292.15756325999996, 112, 0, 0.12057185502728437, -0.38205582017061296, 0.38205582017061296, 0.12057185502728437, 1.0, 1.6818181818181819, 2.3636363636363638, 1.925954341308187, 744.8661776520058, 15.5... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [5, 7], [8, 9], [10, 11], [10, 12], [12, 13], [13, 14], [15, 16], [17, 18], [4, 20], [21, 1], [12, 7], [19, 14]], [[1, 2], [3, 4], [7, 8], [9, 10], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'N', 'C', 'C... |
COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C)ncn3)c2c1 | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.338843367341188, 0.7860994583018392, 5.338843367341188, 0.7860994583018392, 0.5288172374529814, 358.44500000000005, 336.26900000000006, 358.179361324, 136, 0, 0.12946397962845713, -0.4967429680665144, 0.4967429680665144, 0.12946397962845713, 1.0740740740740742, 1.962962962962963, 2.814814814814815, 1.469705734250210... | [] | {'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], [22, 23], [8, 25], [26, 2], [25, 5], [24, 12], [20, 15]], [[2, 3], [4, 5], [7, 8], [12, 13], [15, 16], [17, 18], [19, 20], [14, 22], [23, 24], [25, 26]], []], 'node_types'... |
CN1CCN(c2ccnc(-c3cccnc3)n2)CC1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | 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, 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... | [4.648000755857899, 0.7403037603930465, 4.648000755857899, 0.7403037603930465, 0.8088685306026479, 255.325, 238.18899999999996, 255.14839554399998, 98, 0, 0.16255225421102984, -0.35393241103618067, 0.35393241103618067, 0.16255225421102984, 1.0526315789473684, 1.894736842105263, 2.6315789473684212, 1.8413705373541949, 5... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [4, 17], [17, 18], [18, 1], [16, 5], [15, 10]], [[5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [9, 16]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C'... |
Clc1ccccc1-c1cc(NCc2ccccc2)ncn1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | 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... | [6.203247879326371, 0.6853790498956449, 6.203247879326371, 0.6853790498956449, 0.7745560057521595, 295.773, 281.66099999999994, 295.087625128, 104, 0, 0.12972056819845215, -0.3658780026670095, 0.3658780026670095, 0.12972056819845215, 0.9047619047619048, 1.6666666666666667, 2.4761904761904763, 1.7916131678718057, 728.86... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [18, 19], [6, 1], [20, 7], [17, 12]], [[1, 2], [3, 4], [5, 6], [7, 8], [12, 13], [14, 15], [16, 17], [9, 18], [19, 20]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C... |
NCCNc1ncnc2ccc(Cl)cc12 | 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, 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... | [5.916659519260378, 0.5615693499622071, 5.916659519260378, 0.5615693499622071, 0.8291749663821839, 222.679, 211.59099999999998, 222.06722403199998, 78, 0, 0.13688681602673436, -0.3681882178055925, 0.3681882178055925, 0.13688681602673436, 1.3333333333333333, 2.2, 3.0, 2.4814308359946686, 471.9290836846167, 10.6733621074... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [11, 13], [14, 4], [14, 8]], [[4, 5], [6, 7], [8, 9], [10, 11], [13, 14]], []], 'node_types': ['N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', '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, ... |
COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2 | 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, 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, 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... | [12.212202631256563, -0.04193151321848987, 12.212202631256563, 0.04193151321848987, 0.9243414344503407, 317.389, 294.20500000000004, 317.173941596, 124, 0, 0.32137914385657246, -0.37487142040010846, 0.37487142040010846, 0.32137914385657246, 1.1304347826086956, 1.7826086956521738, 2.391304347826087, 1.4572087866304468, ... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [8, 11], [11, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [12, 22], [10, 5], [21, 16], [22, 8]], [[3, 4], [13, 14], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C... |
Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | 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, 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, 1, 0, 0, 0, 0, 0, 0... | [12.500579491055682, -0.10923044217687039, 12.500579491055682, 0.10923044217687039, 0.7486767387403687, 292.342, 276.21399999999994, 292.132411132, 110, 0, 0.32588245204484423, -0.350539376732929, 0.350539376732929, 0.32588245204484423, 1.3181818181818181, 2.227272727272727, 3.0454545454545454, 1.660378699720303, 853.7... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [7, 10], [10, 11], [11, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [9, 1], [21, 16], [9, 4], [12, 6]], [[2, 3], [4, 5], [6, 7], [8, 9], [13, 14], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C',... |
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4Cl)n3)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.249081834137321, 0.6133616680270721, 6.249081834137321, 0.6133616680270721, 0.49841140800526657, 378.86300000000006, 359.71100000000007, 378.12473890800004, 136, 0, 0.16249212494202617, -0.4967429680665144, 0.4967429680665144, 0.16249212494202617, 1.1481481481481481, 2.037037037037037, 2.888888888888889, 1.469705734... | [] | {'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], [8, 25], [26, 2], [25, 5], [24, 12], [22, 17]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [16, 24], [25, 26]], []], 'node_types'... |
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 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, 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... | [14.001671037663101, -1.4312966506046862, 14.001671037663101, 0.11237488977072352, 0.4719065878634376, 533.6000000000004, 501.34400000000034, 533.232599344, 204, 0, 0.33230984043718886, -0.46724090063477164, 0.46724090063477164, 0.33230984043718886, 1.1025641025641026, 1.794871794871795, 2.41025641025641, 1.70946632621... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [9, 11], [4, 13], [13, 14], [14, 15], [16, 17], [17, 19], [19, 20], [19, 21], [16, 22], [22, 23], [23, 24], [24, 25], [22, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 33], [34, 35], [36, 37], [30, 4], [38, 33], [12, 6], [28, ... |
COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)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, 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... | [13.666916021038045, -0.22444150499706028, 13.666916021038045, 0.22444150499706028, 0.48767709734072484, 462.94100000000026, 439.75700000000023, 462.1571016560001, 168, 0, 0.2785553878307807, -0.49675675728197916, 0.49675675728197916, 0.2785553878307807, 1.0909090909090908, 1.878787878787879, 2.6363636363636362, 1.6787... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [11, 12], [13, 14], [15, 16], [15, 17], [19, 20], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [23, 30], [32, 2], [31, 8], [18, 12], [31, 20], [29, 24]], [[2, 3], [4, 5], [9, 10], [12, 13], [14, 15], [17, 18]... |
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1 | 1 | CHEMBL1614110 | 158.5 | 6.799971 | = | 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, 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... | [13.3870206601159, -0.3855238659135447, 13.3870206601159, 0.18807292978919987, 0.561391245515272, 391.4060000000001, 373.26200000000017, 391.144453036, 146, 0, 0.2828261146878116, -0.4967658830803658, 0.4967658830803658, 0.2828261146878116, 1.0689655172413792, 1.793103448275862, 2.4482758620689653, 2.0161699211854507, ... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [12, 14], [8, 16], [16, 18], [18, 19], [20, 21], [22, 23], [23, 24], [22, 25], [18, 27], [28, 3], [27, 6], [15, 9], [26, 19]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [19, 20], [21, 22], [25, 26], [27, 28]]... |
Cc1cnc(CNc2cc(-c3ccccc3CN(C)C)ncn2)cn1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | 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, 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, 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... | [4.446577167521432, 0.5724979528848575, 4.446577167521432, 0.5724979528848575, 0.7475129275376969, 334.427, 312.25100000000003, 334.19059470400003, 128, 0, 0.12977363145748216, -0.3642391648726843, 0.3642391648726843, 0.12977363145748216, 1.0, 1.84, 2.6, 1.7855610321550237, 829.3278030732755, 17.648053602125596, 14.769... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [17, 19], [20, 21], [4, 23], [24, 1], [22, 7], [15, 10]], [[1, 2], [3, 4], [7, 8], [10, 11], [12, 13], [14, 15], [9, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C'... |
CC(C)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21 | 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, 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... | [5.501027966742253, 0.08098072562358238, 5.501027966742253, 0.08098072562358238, 0.6250740464912294, 275.39599999999996, 250.19599999999997, 275.19976242, 110, 0, 0.14164784736252495, -0.3909714544459852, 0.3909714544459852, 0.14164784736252495, 1.45, 2.2, 2.9, 2.119081730690809, 506.68860324033005, 14.698306133819765,... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [5, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [16, 17], [16, 18], [19, 8], [19, 12]], [[1, 3], [12, 13], [14, 16], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'N', 'O', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', ... |
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1 | 1 | CHEMBL1614110 | 158.5 | 6.799971 | = | 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, 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... | [13.78038621258984, -0.8045943154835651, 13.78038621258984, 0.025390185395145926, 0.5428494431106122, 409.39600000000013, 392.26000000000016, 409.13503122400004, 152, 0, 0.2828297346684683, -0.4967658830803658, 0.4967658830803658, 0.2828297346684683, 1.0666666666666667, 1.7666666666666666, 2.4, 2.042682117340242, 1269.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [14, 15], [8, 17], [17, 19], [19, 20], [21, 22], [23, 24], [24, 25], [23, 26], [19, 28], [29, 3], [28, 6], [16, 9], [27, 20]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 13], [14, 16], [17, 18], [20, 21], [22, 23], [26, 27],... |
CN[C@@H](C)[C@@H](O)c1ccccc1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.726527777777779, -0.4201851851851859, 9.726527777777779, 0.09018518518518492, 0.7078187228911748, 165.236, 150.11599999999996, 165.1153641, 66, 0, 0.09396530090752893, -0.386793435239553, 0.386793435239553, 0.09396530090752893, 1.25, 1.8333333333333333, 2.3333333333333335, 2.7110407232330616, 222.5400055614587, 8.97... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [2, 4], [4, 5], [4, 6], [7, 8], [9, 10], [11, 6]], [[6, 7], [8, 9], [10, 11]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C'], '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, ... |
CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)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, 2, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.404779576584229, -0.12827905853699462, 12.404779576584229, 0.12827905853699462, 0.7039294259886336, 350.4260000000001, 328.25000000000006, 350.185509324, 134, 0, 0.27016869917910025, -0.33819688355210514, 0.33819688355210514, 0.27016869917910025, 1.0, 1.7692307692307692, 2.5384615384615383, 1.6572042757516505, 947.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [13, 22], [4, 24], [24, 25], [25, 1], [23, 5], [22, 8], [21, 16]], [[5, 6], [7, 8], [9, 10], [11, 12], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'N'... |
COc1cccc(-c2cncnc2Nc2ccc(F)cc2)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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.98579826025325, -0.2766141340221424, 12.98579826025325, 0.2766141340221424, 0.7889554290234893, 295.317, 281.20500000000004, 295.112090288, 110, 0, 0.14116749287275585, -0.496745449853989, 0.496745449853989, 0.14116749287275585, 1.0909090909090908, 1.9090909090909092, 2.6818181818181817, 1.9683328759672807, 774.867... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [15, 16], [17, 18], [17, 19], [21, 2], [12, 7], [20, 14]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [19, 20], [6, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N... |
Clc1ccc(CSCCc2ccncc2)cc1Cl | 1 | CHEMBL1614110 | 316.2 | 6.500038 | = | 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... | [5.974375367358622, 0.613150206325261, 5.974375367358622, 0.613150206325261, 0.7307809641995141, 298.23800000000006, 285.13399999999996, 297.014575776, 94, 0, 0.05948510525596629, -0.2647162657528068, 0.2647162657528068, 0.05948510525596629, 0.9444444444444444, 1.7222222222222223, 2.4444444444444446, 1.7675958780159602... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [4, 15], [16, 17], [16, 1], [14, 9]], [[1, 2], [3, 4], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'S', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'Cl'], 'node_features... |
CN(C)Cc1ccccc1-c1nccc(N(C)Cc2ccco2)n1 | 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, 0, 0, 0, 0, 0, 0... | [5.412792307133036, 0.6694423973293021, 5.412792307133036, 0.6694423973293021, 0.6955216863437494, 322.412, 300.236, 322.179361324, 124, 0, 0.16131885815846336, -0.46746953410681036, 0.46746953410681036, 0.16131885815846336, 0.9583333333333334, 1.7916666666666667, 2.5416666666666665, 1.8786045446989428, 783.57558951637... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [15, 16], [15, 17], [17, 18], [19, 20], [21, 22], [9, 4], [23, 10], [22, 18]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [18, 19], [20, 21], [14, 23]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', '... |
c1ccc2nc(C3=NCCN3)ccc2c1 | 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, 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... | [4.563935185185185, 0.8510319035021415, 4.563935185185185, 0.8510319035021415, 0.7533168211876675, 197.241, 186.15299999999996, 197.095297352, 74, 0, 0.14692764940611353, -0.36671387931248633, 0.36671387931248633, 0.14692764940611353, 1.0666666666666667, 2.0, 2.8666666666666667, 2.131945486568056, 531.1331993766781, 10... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [5, 11], [12, 13], [14, 0], [13, 3], [10, 6]], [[0, 1], [2, 3], [4, 5], [6, 7], [11, 12], [13, 14]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0... |
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | 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, 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, 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... | [13.465561627609393, -0.251125461343904, 13.465561627609393, 0.026770850415920977, 0.37471274722994996, 461.5560000000001, 432.3240000000002, 461.227868988, 176, 0, 0.32621480191560825, -0.30553107841656263, 0.32621480191560825, 0.30553107841656263, 0.8529411764705882, 1.4411764705882353, 2.0588235294117645, 1.20566343... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [21, 23], [17, 25], [26, 27], [28, 29], [28, 30], [13, 32], [32, 33], [9, 1], [33, 10], [8, 3], [24, 18], [31, 25]], [[0, 1], [3, 4], [5, 6], [7, 8],... |
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.221807858487935, -0.6244402876118025, 13.221807858487935, 0.05119767180619461, 0.28651021185361675, 496.58200000000016, 467.3500000000003, 496.216221008, 188, 0, 0.41260703926932596, -0.4103427381848916, 0.41260703926932596, 0.4103427381848916, 0.918918918918919, 1.5945945945945945, 2.324324324324324, 1.29852443395... | [] | {'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], [23, 24], [25, 26], [27, 28], [27, 29], [19, 31], [32, 33], [34, 35], [14, 5], [17, 15], [30, 24], [36, 31], [13, 8]], [[2, 3], [5, 6], [7, 8], [9, 10]... |
CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | 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, 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... | [12.528508597883597, -0.447058111824975, 12.528508597883597, 0.03443593471187456, 0.7610542972916344, 380.48800000000006, 352.2640000000002, 380.209992756, 148, 0, 0.4074712018584379, -0.44467757680627923, 0.44467757680627923, 0.4074712018584379, 1.1071428571428572, 1.7142857142857142, 2.3214285714285716, 1.71735701107... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [4, 6], [6, 7], [7, 8], [8, 9], [8, 10], [10, 11], [11, 12], [12, 14], [14, 15], [15, 16], [17, 18], [19, 20], [10, 22], [23, 24], [25, 26], [8, 6], [21, 16], [27, 22]], [[2, 3], [12, 13], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [26, 27]], []], 'node_types... |
O=c1ccc2c(OCCCCc3ccccc3)c3ccoc3cc2o1 | 1 | CHEMBL1614110 | 50.1 | 7.300162 | = | 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... | [11.464935966090957, -0.38220627376343175, 11.464935966090957, 0.38220627376343175, 0.3700378363935046, 334.3710000000001, 316.22700000000003, 334.12050905599995, 126, 0, 0.3356971075374675, -0.49204269673147366, 0.49204269673147366, 0.3356971075374675, 0.88, 1.72, 2.6, 1.4961048472295086, 1043.8189400018327, 17.062267... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [5, 17], [17, 18], [19, 20], [20, 21], [21, 22], [23, 24], [24, 1], [23, 4], [16, 11]], [[0, 1], [2, 3], [4, 5], [11, 12], [13, 14], [15, 16], [18, 19], [22, 23], [21, 17]], []], 'node_types': ['O', 'C', 'C', 'C... |
c1cncc(-c2cc(-n3ccnc3)ncn2)c1 | 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... | [4.2346674225245655, 0.7882898715041575, 4.2346674225245655, 0.7882898715041575, 0.6634319396242625, 223.23900000000003, 214.16699999999997, 223.08579528799999, 82, 0, 0.14135196117899176, -0.2904116628859569, 0.2904116628859569, 0.14135196117899176, 1.0588235294117647, 2.0588235294117645, 2.823529411764706, 2.06123338... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [6, 7], [7, 8], [8, 9], [10, 11], [13, 14], [16, 0], [15, 5], [12, 8]], [[0, 1], [2, 3], [5, 6], [9, 10], [11, 12], [7, 13], [14, 15], [4, 16]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C'], 'node_features': [[0.0,... |
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