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 |
|---|---|---|---|---|---|---|---|---|---|---|
O=C(Nc1ccccc1)N1CCC2(CCNCC2)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.241183390022677, 0.041652258125472574, 12.241183390022677, 0.041652258125472574, 0.8260041200497801, 273.37999999999994, 250.19599999999994, 273.184112356, 108, 0, 0.3213385598122229, -0.3244949059414518, 0.3244949059414518, 0.3213385598122229, 1.05, 1.7, 2.35, 1.5362149179407207, 444.0496060326552, 13.838652525367... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [12, 18], [18, 19], [8, 3], [19, 9], [17, 12]], [[0, 1], [3, 4], [5, 6], [7, 8]], []], 'node_types': ['O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N... |
CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [13.485388987015067, -0.06494572520366138, 13.485388987015067, 0.06494572520366138, 0.4537945630150383, 446.5800000000002, 420.3720000000002, 446.18888045200003, 164, 0, 0.27374995083560777, -0.33819688232715545, 0.33819688232715545, 0.27374995083560777, 0.96875, 1.78125, 2.53125, 1.532800715385045, 1246.9709899893276,... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [10, 19], [19, 21], [21, 22], [22, 23], [24, 25], [26, 27], [21, 28], [4, 30], [30, 31], [31, 1], [29, 5], [28, 8], [18, 13], [27, 23]], [[5, 6], [7, 8], [9, 10], [13, 14], [15, 16], [17, 18],... |
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 | 1 | CHEMBL1614110 | 20 | 7.69897 | = | 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... | [5.935323903372694, 0.7698404037540946, 5.935323903372694, 0.7698404037540946, 0.8132733995592482, 289.81, 269.6499999999999, 289.13457532, 106, 0, 0.12830415461202418, -0.3510107404667269, 0.3510107404667269, 0.12830415461202418, 1.0, 1.75, 2.35, 2.1150368066003713, 511.0050109847871, 14.372032720186704, 11.9597277565... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [10, 12], [5, 14], [15, 16], [17, 18], [13, 7], [19, 14]], [[7, 8], [9, 10], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C', 'C', 'C', 'C', ... |
COCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 7, 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... | [11.573184158456986, -0.6033915822723788, 11.573184158456986, 0.05143730214575526, 0.37442178657146524, 418.49000000000007, 388.2500000000002, 418.21038667999994, 164, 0, 0.25751913415495264, -0.4922700579363877, 0.4922700579363877, 0.25751913415495264, 0.9, 1.5666666666666667, 2.2666666666666666, 1.5286314670673686, 7... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [23, 24], [25, 26], [12, 28], [29, 9], [27, 22]], [[5, 6], [9, 10], [11, 12], [22, 23], [24, 25], [26, 27], [28, 29]], []], ... |
c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1 | 1 | CHEMBL1614110 | 6.3 | 8.200659 | = | 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... | [2.6265046296296295, 0.48986229213907784, 2.6265046296296295, 0.48986229213907784, 0.7962047395313815, 277.41099999999994, 254.22699999999995, 277.183049736, 108, 0, 0.023324700942392158, -0.2990194743615224, 0.2990194743615224, 0.023324700942392158, 0.8095238095238095, 1.5238095238095237, 2.3333333333333335, 1.4583365... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [8, 17], [17, 18], [3, 19], [20, 0], [18, 5], [16, 8], [16, 11]], [[0, 1], [2, 3], [11, 12], [13, 14], [15, 16], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C',... |
CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 | 1 | CHEMBL1614110 | 1,258.9 | 5.900009 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.6628061224489805, -0.017340010078105816, 6.6628061224489805, 0.017340010078105816, 0.7692791574014997, 341.88200000000006, 317.69, 341.154642068, 126, 0, 0.10791202049409944, -0.36543686025893807, 0.36543686025893807, 0.10791202049409944, 0.9166666666666666, 1.5, 2.125, 1.579914186829338, 657.9979170505015, 16.51829... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [9, 16], [17, 18], [19, 20], [19, 21], [7, 23], [5, 1], [15, 10], [22, 16], [23, 2]], [[10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C',... |
c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.215812547241119, 1.1344264928193502, 4.215812547241119, 1.1344264928193502, 0.3765347107521269, 392.4870000000001, 376.35900000000015, 392.109567512, 138, 0, 0.04349030922955196, -0.2646918971648791, 0.2646918971648791, 0.04349030922955196, 0.3793103448275862, 0.6551724137931034, 0.9655172413793104, 1.88834763838181... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [12, 13], [14, 15], [16, 17], [12, 19], [19, 20], [21, 22], [23, 24], [26, 27], [28, 0], [25, 20], [11, 6], [18, 13]], [[0, 1], [6, 7], [8, 9], [10, 11], [5, 12], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23], [24, 25], [2, 26], [27, 28],... |
CS(=O)(=O)N1CCC2(CCN(c3ccccn3)CC2)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.604003599530365, -3.0220457210087903, 11.604003599530365, 0.3397523384353741, 0.8346152061958988, 309.4350000000002, 286.25100000000003, 309.151097976, 116, 0, 0.2107001003717143, -0.35658392483174595, 0.35658392483174595, 0.2107001003717143, 1.0476190476190477, 1.6666666666666667, 2.1904761904761907, 1.59211482366... | [] | {'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [10, 17], [17, 18], [7, 19], [19, 20], [20, 4], [18, 7], [16, 11]], [[1, 2], [1, 3], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'S', 'O', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C... |
Cc1noc(C)c1-c1nc(NCc2cccs2)c2ccccc2n1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | 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, 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, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.2717652852131565, 0.637619992441421, 5.2717652852131565, 0.637619992441421, 0.591001816128994, 336.4200000000001, 320.2920000000001, 336.104482132, 120, 0, 0.16712041138553144, -0.36454150518439155, 0.36454150518439155, 0.16712041138553144, 1.0833333333333333, 1.9583333333333333, 2.7083333333333335, 1.81532743868103... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [6, 1], [23, 7], [16, 12], [22, 17]], [[1, 2], [4, 6], [7, 8], [12, 13], [14, 15], [9, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'N', 'O', 'C', 'C'... |
COc1ccccc1CNc1cc(-c2ccccc2OC)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... | [5.401835674479974, 0.6174516565885613, 5.401835674479974, 0.6174516565885613, 0.7487048175532502, 321.38000000000005, 302.228, 321.1477268480001, 122, 0, 0.12972425582209648, -0.49640652276173036, 0.49640652276173036, 0.12972425582209648, 0.875, 1.5833333333333333, 2.375, 1.8085439431767218, 820.9670953062663, 16.7778... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [19, 20], [21, 22], [7, 2], [23, 10], [18, 13]], [[2, 3], [4, 5], [6, 7], [10, 11], [13, 14], [15, 16], [17, 18], [12, 21], [22, 23]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', '... |
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21 | 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, 1, 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... | [8.925547836745494, 0.027342559319922133, 8.925547836745494, 0.027342559319922133, 0.6370330930554226, 298.35, 280.20599999999996, 298.154209196, 114, 0, 0.22636583155932258, -0.39454403524175874, 0.39454403524175874, 0.22636583155932258, 1.1363636363636365, 1.9545454545454546, 2.727272727272727, 1.888811319292155, 755... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [5, 14], [15, 16], [16, 17], [17, 18], [18, 19], [15, 20], [21, 1], [21, 4], [13, 8]], [[2, 3], [4, 5], [8, 9], [10, 11], [12, 13], [14, 15], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C'... |
CC(=O)OC[C@@H]1O[C@@H](ON=C2C[C@@H](O)[C@@H](O)[C@@H]3c4c(c(O)n(Cc5ccccc5)c4O)CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.187090779128518, -1.598042746392452, 12.187090779128518, 0.1384820190064593, 0.1650949756693317, 688.6830000000003, 648.3630000000003, 688.2479539600001, 266, 0, 0.30277500544951097, -0.494156553466197, 0.494156553466197, 0.30277500544951097, 0.8775510204081632, 1.510204081632653, 2.142857142857143, 1.4790288888227... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [11, 12], [12, 13], [12, 14], [14, 15], [14, 16], [16, 17], [17, 18], [19, 20], [19, 21], [21, 22], [22, 23], [24, 25], [26, 27], [21, 29], [29, 30], [18, 31], [31, 32], [32, 33], [7, 34], [34, 35], [35, 36], [36, 37], [34, ... |
CN(C)Cc1ccccc1-c1ccc2ncnc(N3CCOCC3)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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.489270605088919, 0.7468799900329481, 5.489270605088919, 0.7468799900329481, 0.7242127226750192, 348.4500000000002, 324.2580000000001, 348.19501138799995, 134, 0, 0.13955930971672323, -0.3777758734072912, 0.3777758734072912, 0.13955930971672323, 1.0384615384615385, 1.8461538461538463, 2.6538461538461537, 1.8040577075... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [17, 24], [9, 4], [25, 10], [24, 13], [23, 18]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [24, 25]], []], 'node_types': ['C', '... |
CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 | 0 | CHEMBL1614110 | 25,118.9 | 4.599999 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ... | [5.89920595553036, 0.6766560964663644, 5.89920595553036, 0.6766560964663644, 0.5858169873827167, 302.4620000000001, 272.222, 302.23581357999996, 122, 0, 0.11954845660071009, -0.49357622807180807, 0.49357622807180807, 0.11954845660071009, 1.0454545454545454, 1.8181818181818181, 2.590909090909091, 1.7337807321441618, 547... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [17, 18], [18, 19], [16, 20], [21, 10], [20, 13]], [[10, 11], [12, 13], [15, 16], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C',... |
COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccnc5)cc34)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.365418597553797, 0.7573378842277653, 5.365418597553797, 0.7573378842277653, 0.43038606957573977, 395.4660000000001, 374.2980000000002, 395.17461029200007, 148, 0, 0.1368214720386763, -0.4967429680665144, 0.4967429680665144, 0.1368214720386763, 1.0, 1.9666666666666666, 2.8333333333333335, 1.390427547119038, 1313.5118... | [] | {'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], [23, 24], [19, 26], [8, 28], [29, 2], [28, 5], [27, 12], [27, 16], [25, 20]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25]... |
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | 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], ... |
Cc1ccccc1-c1cncnc1N1CCN(C)CC1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.541186696900983, 1.0202326625094482, 4.541186696900983, 1.0202326625094482, 0.8356261466994778, 268.364, 248.20399999999998, 268.16879664, 104, 0, 0.1394588601372855, -0.353436667061936, 0.353436667061936, 0.1394588601372855, 1.0, 1.75, 2.5, 1.9869136477499503, 588.5356731418284, 13.94938298937633, 12.08138312188378... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [16, 18], [18, 19], [6, 1], [12, 7], [19, 13]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C... |
O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccn3)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.407815929644482, -0.23292444279772906, 12.407815929644482, 0.23292444279772906, 0.8214192453529678, 351.45000000000005, 326.25000000000006, 351.19467704000004, 136, 0, 0.4147266087172745, -0.41020937885362346, 0.4147266087172745, 0.41020937885362346, 0.9615384615384616, 1.7307692307692308, 2.4615384615384617, 1.355... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [16, 23], [12, 24], [24, 25], [8, 3], [25, 9], [23, 12], [22, 17]], [[0, 1], [3, 4], [5, 6], [7, 8], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['O', 'C... |
CC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12 | 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, 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... | [11.489740354863702, -3.378600480216607, 11.489740354863702, 0.0923833091388453, 0.5251941049215638, 399.47600000000017, 378.3080000000002, 399.136510532, 146, 0, 0.22931919576845602, -0.3676668089611638, 0.3676668089611638, 0.22931919576845602, 1.0357142857142858, 1.8214285714285714, 2.5714285714285716, 1.953216434858... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [21, 22], [23, 24], [25, 26], [27, 7], [20, 10], [27, 22]], [[1, 2], [7, 8], [10, 11], [12, 13], [16, 18], [16, 19], [14, 20], [9, 21], [22, 23], [24, 25], [26, 27]], []], 'node_types... |
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Nc3ccccc3)nc21 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0... | [13.239652970386196, -0.3064806416393717, 13.239652970386196, 0.23895520257894032, 0.5317952123793754, 398.4260000000001, 380.28200000000015, 398.14912381600004, 148, 0, 0.2783192073770059, -0.382833119646986, 0.382833119646986, 0.2783192073770059, 1.1333333333333333, 1.9666666666666666, 2.7333333333333334, 1.857246596... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [12, 13], [16, 17], [18, 19], [20, 21], [21, 22], [23, 24], [25, 26], [20, 28], [29, 4], [15, 8], [29, 17], [27, 22]], [[5, 6], [8, 9], [10, 11], [12, 15], [7, 16], [17, 18], [19, 20], [22, 23], [24, 25], [26, 27], [28, 29]... |
S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.371656273620559, 0.06958900226757359, 5.371656273620559, 0.06958900226757359, 0.8238929850353224, 286.425, 272.31299999999993, 286.059840448, 96, 0, 0.13662955249136585, -0.3516092650815404, 0.3516092650815404, 0.13662955249136585, 0.8421052631578947, 1.4210526315789473, 2.0526315789473686, 1.8364082577705365, 507.3... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [11, 12], [13, 14], [15, 16], [11, 18], [18, 1], [9, 4], [17, 12]], [[0, 1], [4, 5], [6, 7], [8, 9], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['S', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C... |
Clc1ccc2c(c1)N(CCCN1CCCC13CCCCC3)c1ccccc1S2 | 1 | CHEMBL1614110 | 7.9 | 8.102373 | = | A | [0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.3599174484551035, 0.5368280738221215, 6.3599174484551035, 0.5368280738221215, 0.5267596189267368, 413.03000000000014, 383.7980000000001, 412.17399760800004, 148, 0, 0.05673003117345569, -0.33955084419502046, 0.33955084419502046, 0.05673003117345569, 0.8571428571428571, 1.6428571428571428, 2.5357142857142856, 1.33323... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [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], [19, 20], [7, 21], [22, 23], [24, 25], [26, 27], [6, 1], [15, 11], [26, 21], [27, 4], [20, 15]], [[1, 2], [3, 4], [5, 6], [21, 22], [23, 24], [25, 26]]... |
Cc1ccccc1-c1cncnc1NCc1cccnc1 | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.368617252456538, 0.6842604402872259, 4.368617252456538, 0.6842604402872259, 0.7925307538829987, 276.343, 260.215, 276.137496512, 104, 0, 0.1370482996238251, -0.3653207695297503, 0.3653207695297503, 0.1370482996238251, 0.9523809523809523, 1.8571428571428572, 2.6666666666666665, 1.8834574079595117, 725.6196551994128, ... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [6, 1], [12, 7], [20, 15]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N... |
COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC | 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... | [11.803551989870531, -0.8811363063744009, 11.803551989870531, 0.3555961829176122, 0.6283951651924748, 382.41600000000017, 360.2400000000002, 382.152871804, 146, 0, 0.3205693874186988, -0.4927033643815474, 0.4927033643815474, 0.3205693874186988, 1.0714285714285714, 1.75, 2.357142857142857, 1.9102380692622931, 1017.44713... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 10], [7, 11], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [21, 22], [22, 23], [23, 24], [25, 26], [26, 27], [25, 2], [13, 5], [20, 15], [20, 12]], [[2, 3], [8, 9], [12, 13], [15, 16], [17, 18], [19, 20], [4, 21], [22, 25]], []], 'no... |
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.172510551470527, 0.13019933799966266, 6.172510551470527, 0.13019933799966266, 0.2749298454816666, 473.40700000000015, 451.2310000000002, 472.12215206400003, 164, 0, 0.09001477424749924, -0.3537102689764508, 0.3537102689764508, 0.09001477424749924, 0.8484848484848485, 1.5151515151515151, 2.212121212121212, 1.80345033... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [11, 13], [7, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [25, 26], [27, 28], [29, 30], [29, 31], [24, 4], [32, 26], [22, 6], [14, 8], [20, 15]], [[3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [17, 18], [19, 20],... |
O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccccn3)C2)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, 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... | [12.536815511328498, -0.2346656378600822, 12.536815511328498, 0.1582135770975055, 0.8402891581606793, 337.423, 314.23900000000003, 337.17902697600005, 130, 0, 0.4147466301138814, -0.41020913619648264, 0.4147466301138814, 0.41020913619648264, 1.0, 1.84, 2.64, 1.416677114989823, 722.2358292680079, 17.11467340730599, 14.3... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [16, 23], [13, 24], [8, 3], [24, 9], [23, 13], [22, 17]], [[0, 1], [3, 4], [5, 6], [7, 8], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['O', 'C', 'O', 'C... |
CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.768155908228508, -3.052211474867726, 11.768155908228508, 0.16526738473167035, 0.8457253929977971, 315.46400000000006, 294.29600000000005, 315.10751891200005, 112, 0, 0.21071962820863377, -0.2960407567464602, 0.2960407567464602, 0.21071962820863377, 1.35, 2.2, 2.9, 1.6544592241715081, 558.1812162208017, 14.217332181... | [] | {'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [11, 18], [8, 19], [19, 4], [18, 8], [17, 13]], [[1, 2], [1, 3], [13, 14], [15, 16]], []], 'node_types': ['C', 'S', 'O', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C... |
O=C(c1ccncc1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2 | 1 | CHEMBL1614110 | 501.2 | 6.299989 | = | 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... | [12.662846168446055, 0.13332581111163666, 12.662846168446055, 0.13332581111163666, 0.6685456878331093, 383.49500000000006, 358.2950000000002, 383.19976242, 146, 0, 0.25346270734102544, -0.370260785379867, 0.370260785379867, 0.25346270734102544, 0.8275862068965517, 1.5172413793103448, 2.2413793103448274, 1.2127352828312... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [11, 14], [14, 15], [15, 16], [17, 18], [19, 20], [20, 21], [22, 23], [24, 25], [15, 28], [7, 2], [13, 8], [27, 16], [28, 11], [26, 21]], [[0, 1], [2, 3], [4, 5], [6, 7], [16, 17], [18, 19], [21, 22], [23, 24], [25, 26]... |
CC12C=C(/C=C/C=C/c3ccccc3)C(C)(C1)C(/C=C/c1ccccc1)CC2=O | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.8817027436202, -0.3247474542502953, 12.8817027436202, 0.008901525888132866, 0.5155648001391656, 380.5310000000001, 352.30700000000013, 380.21401551599996, 146, 0, 0.1426827612931567, -0.2987182280797573, 0.2987182280797573, 0.1426827612931567, 0.8275862068965517, 1.4137931034482758, 2.0689655172413794, 1.5725478001... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [3, 14], [14, 15], [14, 16], [14, 17], [17, 18], [19, 20], [21, 22], [23, 24], [17, 26], [26, 27], [16, 1], [25, 20], [27, 1], [13, 8]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [18, 19], [20, 21], [22, 23], [24, 25], [27, 28]]... |
N=C(CSS(=O)(=O)O)N[C@@H]1C[C@H]2CC[C@@H]1C2 | 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, 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [10.494544149449903, -4.027279948244729, 10.494544149449903, 0.007222222222222241, 0.30784717783926285, 264.372, 248.24399999999997, 264.060234372, 92, 0, 0.319647078464468, -0.3702745560814995, 0.3702745560814995, 0.319647078464468, 1.4375, 2.1875, 2.6875, 1.7566460767628924, 382.2153365413981, 11.759148545064338, 8.8... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 7], [1, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [14, 9], [15, 11]], [[0, 1], [4, 5], [4, 6]], []], 'node_types': ['N', 'C', 'C', 'S', 'S', 'O', 'O', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 0.0, 1.0, 0.0, 0.0, ... |
c1csc(CNc2ncncc2-c2ccoc2)c1 | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | 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, 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... | [5.0930116475602585, 0.763424036281179, 5.0930116475602585, 0.763424036281179, 0.7778018861013658, 257.31800000000004, 246.22999999999996, 257.062282972, 90, 0, 0.13718321070867737, -0.4719616033212923, 0.4719616033212923, 0.13718321070867737, 1.3333333333333333, 2.3333333333333335, 3.111111111111111, 1.835224068354772... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [15, 16], [17, 0], [11, 6]], [[0, 1], [6, 7], [8, 9], [10, 11], [13, 14], [3, 17], [16, 12]], []], 'node_types': ['C', 'C', 'S', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C'], 'node_... |
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC | 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, 1, 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... | [5.522832309819142, 0.2746825396825394, 5.522832309819142, 0.2746825396825394, 0.7913980598063086, 357.45000000000016, 330.23400000000004, 357.194008344, 140, 0, 0.16056767085263707, -0.49286997863838966, 0.49286997863838966, 0.16056767085263707, 0.8461538461538461, 1.4615384615384615, 2.1153846153846154, 1.95891664108... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [13, 16], [17, 18], [18, 19], [19, 20], [20, 21], [5, 22], [23, 24], [24, 25], [23, 2], [20, 7], [17, 8]], [[2, 3], [4, 5], [8, 9], [10, 13], [16, 17], [22, 23]], []], 'node_types': ['C', 'O', 'C', 'C'... |
CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(I)c1O | 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, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.376202286470143, -0.286278647014361, 12.376202286470143, 0.022018901696480908, 0.7394882849342256, 404.24800000000005, 383.08, 404.059690532, 116, 0, 0.2584374848268904, -0.5058537648461924, 0.5058537648461924, 0.2584374848268904, 1.5714285714285714, 2.3333333333333335, 3.0, 2.0832359576851727, 521.885348286809, 15... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [12, 13], [13, 14], [12, 15], [16, 17], [17, 18], [19, 20], [6, 2], [19, 11]], [[9, 10], [11, 12], [15, 16], [17, 19]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'O', 'C', 'C... |
O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1ccccc1)C2 | 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, 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... | [12.510339049994602, 0.14603254444569447, 12.510339049994602, 0.14603254444569447, 0.8720798512129901, 321.424, 298.24000000000007, 321.184112356, 124, 0, 0.2534626977187869, -0.3386044214596405, 0.3386044214596405, 0.2534626977187869, 1.0, 1.6666666666666667, 2.3333333333333335, 1.2896790489445424, 685.3386049036434, ... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [11, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [15, 23], [7, 2], [13, 8], [22, 17], [23, 11]], [[0, 1], [2, 3], [4, 5], [6, 7], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'N... |
CN1CCN(c2ncncc2-c2ccc(C(=O)N(C)C)cc2)CC1 | 1 | CHEMBL1614110 | 251.2 | 6.59998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.025642439486305, 0.004771161678629676, 12.025642439486305, 0.004771161678629676, 0.8578275916416103, 325.4160000000001, 302.232, 325.190260356, 126, 0, 0.2528324986912705, -0.3534368091427145, 0.3534368091427145, 0.2528324986912705, 1.0833333333333333, 1.75, 2.375, 1.883563374759009, 705.6039887988287, 17.104083527... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 17], [17, 18], [17, 19], [14, 20], [4, 22], [22, 23], [23, 1], [10, 5], [21, 11]], [[5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C... |
COc1ccccc1-c1cc(-n2ccnc2)ncn1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.350762314184934, 0.7716723356009073, 5.350762314184934, 0.7716723356009073, 0.7175795042629103, 252.27700000000002, 240.18099999999998, 252.101111004, 94, 0, 0.14135339537208386, -0.49605379626110635, 0.49605379626110635, 0.14135339537208386, 1.1578947368421053, 2.0526315789473686, 2.8421052631578947, 2.087053421100... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [13, 14], [16, 17], [7, 2], [18, 8], [15, 11]], [[2, 3], [4, 5], [6, 7], [8, 9], [12, 13], [14, 15], [10, 16], [17, 18]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C... |
O=c1ccc2ccc(O)c(O)c2o1 | 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... | [10.787541572184429, -0.5616666666666668, 10.787541572184429, 0.006944444444444642, 0.4694123017659755, 178.14299999999997, 172.09499999999997, 178.026608672, 66, 0, 0.33582544833012673, -0.504160448054463, 0.504160448054463, 0.33582544833012673, 1.0769230769230769, 1.7692307692307692, 2.5384615384615383, 2.96829822289... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [7, 9], [9, 10], [11, 12], [12, 1], [11, 4]], [[0, 1], [2, 3], [4, 5], [6, 7], [9, 11]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'C', 'O'], 'node_features': [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.... |
Cc1nc2cnc(Oc3ccccc3)nc2n(Cc2cccs2)c1=O | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.58243122057516, -0.16179526748971162, 12.58243122057516, 0.16179526748971162, 0.5641018856910894, 350.4030000000001, 336.29100000000005, 350.083746688, 124, 0, 0.32355801530926354, -0.4242557021237473, 0.4242557021237473, 0.32355801530926354, 1.12, 1.96, 2.72, 1.8181917586975354, 1075.6355026058732, 17.225403871315... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [6, 14], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 23], [23, 1], [15, 3], [22, 18], [13, 8]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [18, 19], [20, 21], [23, 24]], []], 'node_types': ['C', 'C', 'N', 'C'... |
c1csc(CNc2nc(-c3ccoc3)nc3ccccc23)c1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | 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, 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... | [5.140978248176119, 0.6677125850340137, 5.140978248176119, 0.6677125850340137, 0.6000884331218685, 307.37800000000004, 294.27400000000006, 307.077933036, 108, 0, 0.16487815615111445, -0.47184120500291904, 0.47184120500291904, 0.16487815615111445, 1.0454545454545454, 2.0, 2.8181818181818183, 1.7695744615982512, 885.5762... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [21, 0], [20, 6], [20, 15]], [[0, 1], [6, 7], [10, 11], [8, 14], [15, 16], [17, 18], [19, 20], [3, 21], [13, 9]], []], 'node_types': ['C', 'C', 'S', 'C', 'C', 'N', 'C', 'N', 'C', 'C',... |
CNc1ncnc2c1ncn2[C@H]1C[C@H](O[PH](=O)(=O)O)[C@H](CO[PH](=O)(=O)O)O1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 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... | [11.10333987822376, -5.425268374597227, 11.10333987822376, 0.0874356733434114, 0.5057120259844726, 425.2310000000001, 408.09500000000014, 425.0501503839999, 150, 0, 0.4247087023643071, -0.3711833733860773, 0.4247087023643071, 0.3711833733860773, 1.2592592592592593, 2.0, 2.6296296296296298, 1.8848430580328153, 1037.6748... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 18], [13, 19], [19, 20], [20, 21], [21, 22], [22, 25], [19, 26], [7, 2], [26, 11], [10, 6]], [[2, 3], [4, 5], [6, 7], [8, 9], [15, 16], [15, 17], [22, 23], [22, 24]], []], 'node_types': ['C', 'N... |
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.601919138995257, 0.739041835155652, 5.601919138995257, 0.739041835155652, 0.6751545323909056, 352.41000000000014, 330.2340000000001, 352.15433460409, 134, 0, 0.21305487420423339, -0.49285872099162253, 0.49285872099162253, 0.21305487420423339, 0.8076923076923077, 1.5384615384615385, 2.230769230769231, 1.9575515121027... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [5, 10], [11, 12], [13, 14], [15, 16], [16, 17], [15, 18], [18, 19], [19, 20], [21, 22], [23, 24], [24, 25], [7, 2], [23, 10], [25, 4], [21, 12]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [18, 21], [22, 23]], []], 'node_types': ['C', 'O... |
CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [14.366099028717194, -1.821534079809405, 14.366099028717194, 0.007077781983083842, 0.2035245857212583, 875.1060000000002, 800.514, 874.5078570480001, 350, 0, 0.31599777375162835, -0.4615170697966652, 0.4615170697966652, 0.31599777375162835, 0.9193548387096774, 1.6290322580645162, 2.3548387096774195, 1.1769497801111775,... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [2, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [6, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [17, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [23, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [30, 33]... |
CCCC[C@H]1C[C@@H]1[C@@H]1N(P(=O)(c2ccccc2)c2ccccc2)[C@](CO)(c2ccccc2)CC12CC2 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 1, 0, 0, 0, 0, 0... | [15.960257857772744, -3.2642382675806942, 15.960257857772744, 0.022552437641723433, 0.342522899320697, 499.63500000000033, 461.33100000000036, 499.26401608599997, 188, 0, 0.2078198433295527, -0.394070740515591, 0.394070740515591, 0.2078198433295527, 0.8888888888888888, 1.4444444444444444, 1.9444444444444444, 1.58469981... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [12, 13], [14, 15], [9, 17], [18, 19], [20, 21], [8, 23], [23, 24], [24, 25], [23, 26], [27, 28], [29, 30], [23, 32], [32, 33], [33, 34], [34, 35], [6, 4], [33, 7], [16, 11], [22, 17], [31, 26], [35, 33]], [[9, 10], [... |
CN1CCN(c2ncncc2-c2ccoc2)CC1 | 0 | CHEMBL1614110 | 31,622.8 | 4.5 | = | 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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.145994897959183, 0.9983777399848828, 5.145994897959183, 0.9983777399848828, 0.8005399965573878, 244.29799999999997, 228.16999999999996, 244.132411132, 94, 0, 0.13956776800612855, -0.47196160232014667, 0.47196160232014667, 0.13956776800612855, 1.2222222222222223, 2.0555555555555554, 2.7777777777777777, 1.922772155097... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [14, 15], [4, 16], [16, 17], [17, 1], [10, 5]], [[5, 6], [7, 8], [9, 10], [12, 13], [15, 11]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C'], 'node_... |
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1 | 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, 2, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [14.252138695603843, -1.3165431784258441, 14.252138695603843, 0.04545750398925086, 0.27325492860910855, 601.7070000000003, 566.4270000000002, 601.2689046, 228, 0, 0.33230984033121136, -0.4672409006349071, 0.4672409006349071, 0.33230984033121136, 0.9777777777777777, 1.6666666666666667, 2.3555555555555556, 1.396141807385... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [4, 12], [12, 13], [13, 14], [15, 16], [16, 18], [18, 19], [18, 20], [15, 21], [21, 22], [22, 23], [24, 25], [26, 27], [28, 29], [30, 31], [21, 32], [32, 33], [33, 34], [34, 35], [35, 36], [36, 37], [37, 39], [40, 41], [42, 43], [36, 4], [44... |
CC(C)=CCC/C(C)=C/CON=C1C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(C[C@@H]4CCCO4)c3O)CC[C@@H]12 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0... | [11.097024877883705, -1.056390812845123, 11.097024877883705, 0.029792672675762244, 0.25041462358554056, 488.6250000000004, 448.3050000000003, 488.28863699999994, 194, 0, 0.19747295077999003, -0.4941631920451028, 0.4941631920451028, 0.19747295077999003, 1.1428571428571428, 1.9428571428571428, 2.657142857142857, 1.496041... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [13, 14], [14, 15], [14, 16], [16, 17], [16, 18], [18, 19], [19, 20], [21, 22], [21, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [23, 30], [30, 31], [20, 32], [32, 33], [33, 34], [34, 12], [34... |
CC(=O)N1CCC2(CCCN(c3ncccn3)C2)CC1 | 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... | [11.451330668873508, 0.2073224707825181, 11.451330668873508, 0.2073224707825181, 0.7819558124211281, 274.3680000000001, 252.19199999999995, 274.179361324, 108, 0, 0.22475344940908595, -0.3429004841946163, 0.3429004841946163, 0.22475344940908595, 1.15, 1.85, 2.5, 1.6812764913657197, 468.02167438051316, 14.00178923218362... | [] | {'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [10, 17], [6, 18], [18, 19], [19, 3], [17, 6], [16, 11]], [[1, 2], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'C... |
COc1ccccc1CNc1ncnc2ccc(-c3cccnc3)cc12 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [5.418485963759614, 0.6183004220206602, 5.418485963759614, 0.6183004220206602, 0.5854148534322092, 342.40200000000004, 324.2580000000001, 342.148061196, 128, 0, 0.13707946907665752, -0.496406522750277, 0.496406522750277, 0.13707946907665752, 0.9615384615384616, 1.8846153846153846, 2.730769230769231, 1.683133739872028, ... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [17, 24], [7, 2], [25, 10], [25, 14], [23, 18]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', '... |
Cc1ccc(C(=N)c2ccccc2Cc2cccc3ccccc23)c2ccccc12 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [9.092904383975814, 0.5852191463004954, 9.092904383975814, 0.5852191463004954, 0.31366275008724526, 385.5100000000001, 362.32600000000014, 385.183049736, 144, 0, 0.06931678922348554, -0.29961210550723555, 0.29961210550723555, 0.06931678922348554, 0.5666666666666667, 1.2, 2.066666666666667, 1.6082496715071828, 1389.1236... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [4, 24], [25, 26], [27, 28], [29, 1], [12, 7], [23, 14], [29, 24], [23, 18]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25]... |
CC12C=C(/C=C/CCc3ccco3)C(C)(C1)C(CCc1ccco1)CC2=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, 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, 1, 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... | [12.814156978983817, -0.29502326625094466, 12.814156978983817, 0.06590750188964467, 0.6117431501424283, 364.4850000000001, 336.2610000000001, 364.20384475599997, 142, 0, 0.14237205418921584, -0.4693686197606457, 0.4693686197606457, 0.14237205418921584, 1.1111111111111112, 1.8148148148148149, 2.4814814814814814, 1.47494... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [3, 13], [13, 14], [13, 15], [13, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [16, 24], [24, 25], [15, 1], [23, 19], [25, 1], [12, 8]], [[2, 3], [4, 5], [8, 9], [10, 11], [19, 20], [21, 22], [25, 26]], []], 'node_types':... |
O=S(=O)(c1ccccc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1 | 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... | [13.116521380202526, -3.413460536877745, 13.116521380202526, 0.18330215419501128, 0.5158238813015792, 460.64300000000014, 428.3870000000003, 460.218449264, 172, 0, 0.2425650811707029, -0.2918109418921564, 0.2918109418921564, 0.2425650811707029, 0.6666666666666666, 1.1818181818181819, 1.7272727272727273, 1.3526132682818... | [] | {'adjacency_lists': [[[1, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [17, 24], [25, 26], [27, 28], [16, 30], [12, 31], [31, 32], [8, 3], [32, 9], [30, 12], [23, 18], [29, 24]], [[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [18, 19]... |
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)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, 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, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0... | [12.919792575387152, 0.1593678451912579, 12.919792575387152, 0.1593678451912579, 0.8433083753259919, 362.4770000000001, 336.26900000000006, 362.210661452, 140, 0, 0.26998125649711313, -0.34660582593606504, 0.34660582593606504, 0.26998125649711313, 1.1481481481481481, 1.962962962962963, 2.6666666666666665, 1.40682785339... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [20, 23], [15, 25], [12, 26], [5, 1], [26, 8], [25, 12], [24, 17]], [[2, 3], [4, 5], [6, 7], [17, 18], [19, 20], [23, 24]], [[21, 22]]], 'node_types': ... |
Clc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.288040018476526, 0.6046296296296299, 6.288040018476526, 0.6046296296296299, 0.5589139355114969, 306.75600000000003, 295.668, 306.067224032, 106, 0, 0.1631918746580689, -0.28988673948779503, 0.28988673948779503, 0.1631918746580689, 0.9090909090909091, 1.7272727272727273, 2.5454545454545454, 2.041648601253369, 947.960... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [6, 1], [21, 7], [14, 10], [20, 15]], [[1, 2], [3, 4], [5, 6], [7, 8], [11, 12], [13, 14], [9, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C... |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1 | 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, 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... | [13.081226694381456, 0.05292529662997736, 13.081226694381456, 0.05292529662997736, 0.7092219751108031, 425.40000000000043, 395.16000000000025, 424.16843356, 154, 0, 0.2265367935626625, -0.37493422576615265, 0.37493422576615265, 0.2265367935626625, 1.2142857142857142, 2.0, 2.6785714285714284, 1.4778463522300362, 714.488... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [6, 7], [8, 9], [8, 10], [10, 11], [1, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [16, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [12, 5], [22, 13], [27, 23], [20, 16]], [[2, 3], [5, 6], [7, 8], [10, 12]], []], '... |
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | 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, 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, 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... | [11.698130291491202, -0.2573206301574802, 11.698130291491202, 0.07452485932644648, 0.5263360770159846, 298.346, 280.20200000000006, 298.142975816, 114, 0, 0.2649828421319022, -0.35198536283956783, 0.35198536283956783, 0.2649828421319022, 1.0, 1.7272727272727273, 2.4545454545454546, 1.6014002405391197, 602.0575754783677... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 8], [9, 10], [11, 12], [1, 14], [14, 15], [15, 16], [17, 18], [19, 20], [13, 8], [21, 16]], [[0, 1], [6, 7], [8, 9], [10, 11], [12, 13], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['O', 'C', 'C', 'C', 'N', 'N', 'C', 'O', 'C', 'C', 'C', 'N', 'C', '... |
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [14.19705093036817, -1.428945053329974, 14.19705093036817, 0.10422461577223552, 0.30088917650656616, 597.6910000000004, 561.4030000000001, 597.2751328520001, 228, 0, 0.33230984044513895, -0.4672409006347614, 0.4672409006347614, 0.33230984044513895, 1.0681818181818181, 1.7727272727272727, 2.3863636363636362, 1.537953709... | [] | {'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], [26, 27], [26, 28], [28, 29], [28, 30], [22, 31], [31, 32], [32, 33], [33, 34], [34, 35], [35, 36], [36, 38], [39, 40], [41... |
Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)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, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [13.027415167487767, 0.0850318276734221, 13.027415167487767, 0.0850318276734221, 0.8483164901615007, 353.466, 326.25000000000006, 353.210327104, 138, 0, 0.2588854506921559, -0.3605890580383485, 0.3605890580383485, 0.2588854506921559, 1.1538461538461537, 1.9615384615384615, 2.6923076923076925, 1.4432231072697967, 766.30... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 24], [13, 25], [6, 1], [25, 9], [24, 13], [23, 18]], [[1, 2], [4, 6], [7, 8], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C... |
COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.32486969324767, -1.2371239606953897, 12.32486969324767, 0.34225009448223687, 0.9051881124344907, 349.18000000000006, 336.07600000000014, 347.99972099599995, 108, 0, 0.1987288652505478, -0.49675547088885835, 0.49675547088885835, 0.1987288652505478, 1.2380952380952381, 2.0476190476190474, 2.8095238095238093, 2.015454... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [12, 14], [15, 16], [16, 18], [18, 19], [20, 2], [18, 7], [15, 9]], [[2, 3], [4, 5], [9, 10], [11, 12], [14, 15], [16, 17], [6, 20]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'Br... |
CN(C)Cc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1 | 0 | CHEMBL1614110 | 19,952.6 | 4.700001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [4.902419690098261, 0.7613679453262788, 4.902419690098261, 0.7613679453262788, 0.5137200616222569, 374.51300000000003, 352.3370000000001, 374.156517704, 136, 0, 0.16198027974135634, -0.36454153022526686, 0.36454153022526686, 0.16198027974135634, 0.9259259259259259, 1.7407407407407407, 2.5555555555555554, 1.778665534307... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [9, 4], [26, 10], [19, 15], [25, 20]], [[4, 5], [6, 7], [8, 9], [10, 11], [15, 16], [17, 18], [12, 20], [21, 22], [23, 24], [25, 26]], []], 'node_types... |
Cc1nc2cnc(N(C)C)nc2n(Cc2cccs2)c1=O | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.421181027966743, -0.11175359032501864, 12.421181027966743, 0.11175359032501864, 0.73611594305511, 301.37500000000006, 286.255, 301.0997311, 108, 0, 0.2734453263106896, -0.3468859924132699, 0.3468859924132699, 0.2734453263106896, 1.3333333333333333, 2.142857142857143, 2.8095238095238093, 2.249821931135224, 838.43680... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [7, 9], [6, 10], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [12, 19], [19, 1], [11, 3], [18, 14]], [[1, 2], [3, 4], [5, 6], [10, 11], [14, 15], [16, 17], [19, 20]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', '... |
O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.625253212396068, -1.2128722600151172, 11.625253212396068, 0.19508219954648576, 0.8251145854818465, 258.05999999999995, 253.01999999999995, 256.96464838, 82, 0, 0.3519527291490143, -0.4765653870268493, 0.4765653870268493, 0.3519527291490143, 1.25, 1.9375, 2.5625, 2.925556519892271, 648.2895800617193, 11.869879009073... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [4, 5], [5, 7], [8, 9], [8, 10], [11, 12], [11, 13], [14, 15], [15, 3], [14, 7]], [[0, 1], [3, 4], [5, 6], [7, 8], [10, 11], [13, 14]], []], 'node_types': ['O', 'C', 'O', 'C', 'C', 'C', 'O', 'C', 'C', 'Cl', 'C', 'C', 'Cl', 'C', 'C', 'N'], 'node_features': [[0.0, 0.0, 0.0, 1.0, 0.0,... |
c1cncc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1 | 0 | CHEMBL1614110 | 10,000 | 5 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.398091763364789, 0.695067134878643, 5.398091763364789, 0.695067134878643, 0.7725827277994489, 335.41099999999994, 314.24300000000005, 335.17461029200007, 128, 0, 0.16320365252109675, -0.37879271801219455, 0.37879271801219455, 0.16320365252109675, 1.04, 1.92, 2.76, 1.5752771680017752, 833.5969930240569, 16.8991304576... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [21, 22], [24, 0], [23, 5], [16, 11], [22, 17]], [[0, 1], [2, 3], [5, 6], [7, 17], [18, 19], [20, 21], [22, 23], [4, 24]], []], 'node_types': ['C', 'C', 'N', 'C'... |
CCCC[C@H]1C[C@@H]1[C@@H]1N(P(=O)(c2ccccc2)c2ccccc2)C[C@@](O)(c2ccccc2)CC12CC2 | 0 | CHEMBL1614110 | 15,848.9 | 4.800001 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [15.684301067649287, -3.18887510148092, 15.684301067649287, 0.0354101710128496, 0.3605820125688734, 499.63500000000033, 461.33100000000036, 499.26401608599997, 188, 0, 0.2070777773769711, -0.3837816740096446, 0.3837816740096446, 0.2070777773769711, 0.8888888888888888, 1.4444444444444444, 1.9722222222222223, 1.502598941... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [12, 13], [14, 15], [9, 17], [18, 19], [20, 21], [8, 23], [23, 24], [24, 25], [24, 26], [27, 28], [29, 30], [24, 32], [32, 33], [33, 34], [34, 35], [6, 4], [33, 7], [16, 11], [22, 17], [31, 26], [35, 33]], [[9, 10], [... |
COCC(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1 | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.383831657726859, 0.12749421090239954, 12.383831657726859, 0.12749421090239954, 0.7946308433535093, 378.51600000000013, 348.2760000000001, 378.2307282, 148, 0, 0.24806744696403463, -0.37487141722863915, 0.37487141722863915, 0.24806744696403463, 0.9642857142857143, 1.6071428571428572, 2.2142857142857144, 1.5594909236... | [] | {'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], [13, 14], [15, 16], [17, 18], [13, 20], [21, 22], [23, 24], [12, 26], [9, 27], [27, 5], [26, 9], [19, 14], [25, 20]], [[3, 4], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'n... |
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)cc1 | 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, 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... | [13.631864843159487, -0.15874186402956214, 13.631864843159487, 0.15874186402956214, 0.49111476087435113, 442.5230000000002, 416.3150000000002, 442.211724072, 168, 0, 0.27824794506280454, -0.49676780271876403, 0.49676780271876403, 0.27824794506280454, 1.0, 1.7575757575757576, 2.484848484848485, 1.6080024885580073, 1298.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [11, 18], [19, 20], [20, 21], [21, 22], [22, 23], [24, 25], [26, 27], [20, 29], [5, 31], [32, 2], [29, 6], [19, 8], [28, 23], [17, 12]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [18, 19],... |
N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cc1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.566996094990238, 0.0011128805924986995, 12.566996094990238, 0.0011128805924986995, 0.8247309441363215, 375.47600000000006, 350.27600000000007, 375.20591042000007, 144, 0, 0.27355008455720903, -0.3372234634950627, 0.3372234634950627, 0.27355008455720903, 1.0357142857142858, 1.7142857142857142, 2.3214285714285716, 1.... | [] | {'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... |
CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@H]2C(=O)OC | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [13.130517762660618, -0.2551275510204085, 13.130517762660618, 0.042326152683295204, 0.8422553923868623, 354.45000000000016, 328.2420000000001, 354.1943426919999, 138, 0, 0.31007042361467674, -0.4687404136249744, 0.4687404136249744, 0.31007042361467674, 1.3076923076923077, 2.076923076923077, 2.8076923076923075, 1.875906... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [4, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [9, 17], [17, 19], [19, 20], [20, 21], [21, 22], [22, 24], [24, 25], [20, 2], [21, 6], [16, 8], [16, 11]], [[8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [22, 23]], []], 'node_types': ['C', 'C'... |
COc1cc2nc3c(c([Si](C)(C)C(C)(C)C)c2cc1OC)Cn1c-3cccc1=O | 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... | [12.538186391872586, -1.9739112103174608, 12.538186391872586, 0.01472101494918987, 0.47783274999320147, 408.5740000000002, 380.35000000000014, 408.186919286, 152, 0, 0.25085537420038656, -0.49284460096503874, 0.49284460096503874, 0.25085537420038656, 1.0689655172413792, 1.7241379310344827, 2.3448275862068964, 2.1691545... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [9, 11], [9, 12], [12, 13], [12, 14], [12, 15], [16, 17], [18, 19], [19, 20], [7, 21], [21, 22], [22, 23], [24, 25], [26, 27], [18, 2], [27, 22], [16, 4], [23, 6]], [[2, 3], [4, 5], [6, 7], [8, 16], [17, 18], [23, 24], [25, 26], [27, 28]], [... |
CCc1cc2c(nc1CC)CCN(CCC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2 | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | 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, 1, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.886044269067247, -0.3259884782150715, 9.886044269067247, 0.013140868019451801, 0.2890954841861552, 504.6790000000002, 464.3590000000003, 504.32127452000003, 198, 0, 0.16947353682326255, -0.3941373316906526, 0.3941373316906526, 0.16947353682326255, 1.1891891891891893, 2.0, 2.72972972972973, 1.2761455614987185, 1176.3... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [5, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [18, 19], [19, 20], [19, 21], [22, 23], [23, 24], [24, 25], [25, 26], [24, 27], [27, 28], [29, 30], [31, 32], [23, 34], [12, 36], [7, 2], [35, 21], [36, 4], [33, 28]], [[2... |
C#CCCCC(=O)Nc1ccccc1 | 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, 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, 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... | [11.307570861678006, 0.01986111111111133, 11.307570861678006, 0.01986111111111133, 0.5689291393902567, 187.24200000000002, 174.13799999999998, 187.099714036, 72, 0, 0.22390339763470457, -0.32609798138654544, 0.32609798138654544, 0.22390339763470457, 1.3571428571428572, 2.0714285714285716, 2.7142857142857144, 2.31604054... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [13, 8]], [[5, 6], [8, 9], [10, 11], [12, 13]], [[0, 1]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'N', '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.... |
Brc1c(NC2=NCCN2)ccc2nccnc12 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [4.306315192743764, 0.7999447278911564, 4.306315192743764, 0.7999447278911564, 0.8405283183567286, 292.14000000000004, 282.06, 291.01195742, 86, 0, 0.1954538921636757, -0.3542546623124641, 0.3542546623124641, 0.1954538921636757, 1.2352941176470589, 2.1176470588235294, 2.9411764705882355, 2.019849955318147, 595.43152622... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [5, 6], [6, 7], [7, 8], [2, 9], [10, 11], [12, 13], [14, 15], [16, 1], [8, 4], [16, 11]], [[1, 2], [4, 5], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['Br', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C'], 'node_features': [[0... |
CCc1c2c(nc3cccc(OC)c13)OC(CC)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [5.928262707860922, 0.27371031746031704, 5.928262707860922, 0.27371031746031704, 0.8427063029058047, 257.33299999999997, 238.18099999999995, 257.141578848, 100, 0, 0.21733513366813953, -0.49604276960148075, 0.49604276960148075, 0.21733513366813953, 1.368421052631579, 2.210526315789474, 2.8947368421052633, 2.28428252769... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [4, 14], [14, 15], [15, 16], [16, 17], [15, 18], [13, 2], [18, 3], [13, 6]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 13]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'O', 'C', 'C', 'C'... |
Cc1cccc(C)c1OC[C@H](C)N | 0 | CHEMBL1614110 | 7,943.3 | 5.099999 | = | 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... | [5.615394935752079, 0.08241307634164752, 5.615394935752079, 0.08241307634164752, 0.7701737793320904, 179.26299999999998, 162.12699999999998, 179.131014164, 72, 0, 0.12468347177343857, -0.4914364534108377, 0.4914364534108377, 0.12468347177343857, 1.3076923076923077, 1.8461538461538463, 2.3076923076923075, 2.750523804369... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [7, 1]], [[1, 2], [3, 4], [5, 7]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'N'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1... |
CC(C)CN1CC2(CCN(C(=O)c3csnn3)CC2)C1 | 1 | CHEMBL1614110 | 5,011.9 | 5.299998 | = | A | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.207697695622478, 0.04811111636012466, 12.207697695622478, 0.04811111636012466, 0.8517206188565357, 294.4240000000001, 272.24800000000005, 294.151432324, 110, 0, 0.2748074187023242, -0.337183545395455, 0.337183545395455, 0.2748074187023242, 1.4, 2.1, 2.65, 1.4983613186803688, 457.5282704728808, 14.164925939000156, 1... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 12], [13, 14], [14, 15], [9, 17], [17, 18], [6, 19], [19, 4], [18, 6], [16, 12]], [[10, 11], [12, 13], [15, 16]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'S', 'N'... |
O=C(c1csnn1)N1CCC2(CCCN(c3ccncc3)C2)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... | [12.430589928132765, 0.028147514145439922, 12.430589928132765, 0.028147514145439922, 0.8380827351232202, 343.4560000000001, 322.28800000000007, 343.14668129200004, 126, 0, 0.274807410978538, -0.37088713507457693, 0.37088713507457693, 0.274807410978538, 1.125, 1.9166666666666667, 2.625, 1.4141021004700198, 682.271169019... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [14, 21], [10, 22], [22, 23], [6, 2], [23, 7], [21, 10], [20, 15]], [[0, 1], [2, 3], [5, 6], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['O', 'C', 'C', 'C', 'S', 'N... |
COC(=O)NC(c1ccccc1)C(C(=O)OC)C(C)=NCc1ccccc1 | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | A | [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [12.554199420508944, -0.7775812547241119, 12.554199420508944, 0.4304578451751069, 0.5990145124830724, 368.4330000000001, 344.2410000000001, 368.173607248, 142, 0, 0.40687029223460136, -0.46844675774145156, 0.46844675774145156, 0.40687029223460136, 0.9629629629629629, 1.5555555555555556, 2.111111111111111, 2.36760693623... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [5, 12], [12, 13], [13, 15], [15, 16], [12, 17], [17, 18], [19, 20], [20, 21], [22, 23], [24, 25], [11, 6], [26, 21]], [[2, 3], [6, 7], [8, 9], [10, 11], [13, 14], [17, 19], [21, 22], [23, 24], [25, 26]], []], 'node_types': ['C', 'O', 'C', '... |
CCN(CC)CCc1nc(-c2ccccc2)no1 | 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, 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, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.27067932728647, 0.6714323507180652, 5.27067932728647, 0.6714323507180652, 0.784241753231449, 245.32600000000002, 226.17399999999995, 245.152812228, 96, 0, 0.22774979852796476, -0.33894212720692163, 0.33894212720692163, 0.22774979852796476, 1.1111111111111112, 1.8333333333333333, 2.5, 1.984556521638369, 462.901160042... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [16, 17], [17, 7], [15, 10]], [[7, 8], [10, 11], [12, 13], [14, 15], [9, 16]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'O'], 'node_features'... |
Cc1cnc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)cn1 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.341592454091355, 0.5374147910192884, 6.341592454091355, 0.5374147910192884, 0.5723282063688863, 361.8360000000001, 345.7080000000001, 361.109423192, 128, 0, 0.13713106882939366, -0.363740069111984, 0.363740069111984, 0.13713106882939366, 0.9615384615384616, 1.8461538461538463, 2.6538461538461537, 1.69211149943397, 1... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [14, 22], [4, 24], [25, 1], [23, 7], [23, 11], [20, 15]], [[1, 2], [3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 23], [24, 25]], []], 'node_types': ['C', 'C... |
COC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.383053989744555, -0.32504947194927336, 12.383053989744555, 0.14407312925170146, 0.8034502108217743, 371.4330000000001, 346.2330000000001, 371.1732729, 144, 0, 0.4095179719916085, -0.49676821875261346, 0.49676821875261346, 0.4095179719916085, 1.0, 1.6666666666666667, 2.259259259259259, 2.0090886389131897, 802.964420... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [13, 14], [12, 15], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [23, 24], [22, 25], [17, 4], [26, 19], [16, 7]], [[2, 3], [7, 8], [9, 12], [15, 16], [19, 20], [21, 22], [25, 26]], []], 'node_types': ['C', 'O... |
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 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, 2, 2, 0, 0, 0, 0, 4, 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... | [13.34845327977196, -0.25316017391932766, 13.34845327977196, 0.013734878720900179, 0.7539138280338623, 401.5010000000001, 372.2690000000001, 401.227868988, 156, 0, 0.3169745163062354, -0.33826536764222664, 0.33826536764222664, 0.3169745163062354, 0.9310344827586207, 1.4482758620689655, 1.9310344827586208, 1.55974503989... | [] | {'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], [16, 18], [12, 20], [21, 22], [23, 24], [23, 25], [8, 27], [27, 28], [28, 5], [19, 13], [26, 20]], [[3, 4], [13, 14], [15, 16], [18, 19], [20, 21], [22, 23], [25, 26]], []], '... |
O=C(CCN1CCCCC1)c1csc2ccccc12 | 1 | CHEMBL1614110 | 1,000 | 6 | = | A | [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.342421815948601, 0.2944661753590323, 12.342421815948601, 0.2944661753590323, 0.7858742096940313, 273.401, 254.24899999999997, 273.118735228, 100, 0, 0.1651127160164955, -0.30288529986028007, 0.30288529986028007, 0.1651127160164955, 1.1578947368421053, 1.9473684210526316, 2.789473684210526, 1.6626205292543592, 568.8... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [1, 10], [11, 12], [12, 13], [14, 15], [16, 17], [9, 4], [18, 10], [18, 13]], [[0, 1], [10, 11], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['O', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'S', 'C', 'C', 'C', 'C', '... |
c1ccc(CNc2ncncc2-c2ccoc2)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, 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... | [5.103350728606411, 0.7249055177626607, 5.103350728606411, 0.7249055177626607, 0.7721784385541691, 251.28900000000002, 238.18499999999997, 251.105862036, 94, 0, 0.13715631769633366, -0.47196160332131987, 0.47196160332131987, 0.13715631769633366, 1.105263157894737, 2.0, 2.789473684210526, 1.8178147294049936, 635.5153812... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [15, 16], [3, 17], [18, 0], [11, 6]], [[0, 1], [2, 3], [6, 7], [8, 9], [10, 11], [13, 14], [17, 18], [16, 12]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C... |
CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1 | 1 | CHEMBL1614110 | 631 | 6.199971 | = | 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, 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... | [10.560648225365037, -0.4245862879638138, 10.560648225365037, 0.3582680356093052, 0.8330664832704853, 339.479, 310.247, 339.21982916800005, 134, 0, 0.08045160731316504, -0.3883587826391313, 0.3883587826391313, 0.08045160731316504, 0.8, 1.2, 1.6, 1.5965038618001308, 575.4901836964361, 17.648053602125596, 14.960078461087... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [4, 6], [7, 8], [9, 10], [2, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [17, 19], [20, 21], [22, 23], [15, 1], [24, 19], [11, 6]], [[6, 7], [8, 9], [10, 11], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'O... |
Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1 | 1 | CHEMBL1614110 | 3,162.3 | 5.499997 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [9.46892480818978, -0.10357998446292127, 9.46892480818978, 0.10357998446292127, 0.7086826591926151, 378.10800000000023, 359.96400000000017, 375.97858739599997, 100, 0, 0.05410072098006297, -0.39754991204283463, 0.39754991204283463, 0.05410072098006297, 1.2222222222222223, 1.8888888888888888, 2.5555555555555554, 1.93830... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [2, 4], [5, 6], [5, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [14, 16], [16, 17], [8, 1], [17, 11]], [[1, 2], [4, 5], [7, 8]], []], 'node_types': ['N', 'C', 'C', 'Br', 'C', 'C', 'Br', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'O', 'C', 'C'], 'node_feature... |
N=C(N)NCc1cccc(I)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [6.962098922902494, 0.008204837490551897, 6.962098922902494, 0.008204837490551897, 0.43224958777888783, 275.09299999999996, 265.013, 274.99194531999996, 64, 0, 0.18547561764687992, -0.3701527894539001, 0.3701527894539001, 0.18547561764687992, 1.5833333333333333, 2.3333333333333335, 2.9166666666666665, 2.574936154207480... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 5]], [[0, 1], [5, 6], [7, 8], [9, 11]], []], 'node_types': ['N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'I', 'C'], 'node_features': [[0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0... |
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 1 | CHEMBL1614110 | 6,309.6 | 5.199998 | = | 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... | [12.56453067748883, -4.329868979425258, 12.56453067748883, 0.2033456160241882, 0.8517964099245682, 309.33099999999996, 291.18699999999995, 309.134048856, 118, 0, 0.41591405457582453, -0.4856952913159904, 0.4856952913159904, 0.41591405457582453, 1.0, 1.6363636363636365, 2.1818181818181817, 2.130456050091155, 566.7079635... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [10, 11], [10, 12], [10, 13], [9, 14], [4, 16], [17, 18], [19, 20], [15, 6], [21, 16]], [[6, 7], [8, 9], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F... |
N=C(N)NCCNOS(=O)c1cccc2cnccc12 | 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, 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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.074318153187201, -1.6237385046611241, 12.074318153187201, 0.11622606102945165, 0.26292271084803737, 293.35200000000003, 278.23199999999997, 293.09464572, 106, 0, 0.20664708545121466, -0.37015977778051645, 0.37015977778051645, 0.20664708545121466, 1.4, 2.25, 3.05, 1.959602209579182, 628.7787208028163, 14.37203272018... | [] | {'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 10], [19, 14]], [[0, 1], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['N', 'C', 'N', 'N', 'C', 'C', 'N', 'O', 'S', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'N',... |
CCNc1ncc2nc(C)c(=O)n(C)c2n1 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.671320468002016, -0.13088104686318935, 11.671320468002016, 0.13088104686318935, 0.7941483625464006, 219.248, 206.14399999999998, 219.112010036, 84, 0, 0.2728368980150882, -0.3544399998293142, 0.3544399998293142, 0.2728368980150882, 1.4375, 2.1875, 2.875, 2.725566202870346, 589.5144622767907, 11.706742302257043, 9.4... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [8, 10], [10, 12], [12, 13], [12, 14], [15, 3], [14, 6]], [[3, 4], [5, 6], [7, 8], [10, 11], [14, 15]], []], 'node_types': ['C', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'O', 'N', 'C', 'C', 'N'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0... |
O=C(c1ccco1)N1CCC2(CCN(Cc3nccs3)CC2)CC1 | 1 | CHEMBL1614110 | 1,000 | 6 | = | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.379953034710569, 0.038014565968209846, 12.379953034710569, 0.038014565968209846, 0.8567039853180074, 345.46800000000013, 322.28400000000005, 345.151097976, 128, 0, 0.28904350070120927, -0.4591971212768644, 0.4591971212768644, 0.28904350070120927, 1.2083333333333333, 1.9583333333333333, 2.5833333333333335, 1.2891580... | [] | {'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [13, 20], [20, 21], [10, 22], [22, 23], [6, 2], [23, 7], [21, 10], [19, 15]], [[0, 1], [2, 3], [4, 5], [15, 16], [17, 18]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C... |
CN(C)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.943428996728269, -0.26397364053797867, 12.943428996728269, 0.26397364053797867, 0.7878539285891696, 308.36, 291.224, 308.143724764, 116, 0, 0.16099741199068762, -0.37766088141959925, 0.37766088141959925, 0.16099741199068762, 0.9130434782608695, 1.608695652173913, 2.260869565217391, 1.8267045299892628, 782.876780509... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [16, 18], [6, 21], [22, 3], [20, 7], [19, 13]], [[3, 4], [5, 6], [7, 8], [9, 10], [13, 14], [15, 16], [18, 19], [11, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C... |
CN(C)Cc1ccccc1-c1nc(N(C)C)c2ccccc2n1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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... | [4.834890400604686, 0.7822685185185188, 4.834890400604686, 0.7822685185185188, 0.7390774566938191, 306.413, 284.23699999999997, 306.18444670400004, 118, 0, 0.1619883923912935, -0.3621073091908137, 0.3621073091908137, 0.1619883923912935, 0.8260869565217391, 1.5217391304347827, 2.260869565217391, 2.2121591877311446, 824.... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [13, 15], [16, 17], [18, 19], [20, 21], [9, 4], [22, 10], [21, 16]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '... |
CCCc1cc2c(n1Cc1cc(F)cc(F)c1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21 | 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, 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, 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... | [13.993952806593988, -1.1880132878768794, 13.993952806593988, 0.007346623834718846, 0.40492068148868915, 506.5930000000003, 474.33700000000033, 506.2380993239999, 194, 0, 0.33166305327021783, -0.4672577347480689, 0.4672577347480689, 0.33166305327021783, 1.0810810810810811, 1.7567567567567568, 2.3783783783783785, 1.6165... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [10, 11], [11, 12], [13, 14], [14, 15], [6, 17], [17, 18], [17, 19], [19, 20], [20, 21], [21, 22], [22, 24], [25, 26], [27, 28], [21, 30], [30, 31], [30, 32], [32, 34], [34, 35], [30, 36], [7, 3], [16, 9], [36, 19], [36, 5], [29, 24]], [[3, 4... |
Cc1nc2cnc(N3CCNCC3)nc2n(CCc2ccccc2)c1=O | 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, 2, 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... | [12.70799429957168, -0.08482226841353802, 12.70799429957168, 0.08482226841353802, 0.7606480162966034, 350.42600000000004, 328.2500000000001, 350.18550932399995, 134, 0, 0.2731105253112678, -0.33821579183588274, 0.33821579183588274, 0.2731105253112678, 1.1153846153846154, 1.8846153846153846, 2.6538461538461537, 1.728511... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [6, 13], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [15, 24], [24, 1], [14, 3], [23, 18], [12, 7]], [[1, 2], [3, 4], [5, 6], [13, 14], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'C'... |
O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 | 1 | CHEMBL1614110 | 2,511.9 | 5.599998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.969081834154434, -3.3883688822751323, 12.969081834154434, 0.0946030565003777, 0.8221528751559445, 377.5350000000001, 354.35100000000006, 377.12316897600004, 134, 0, 0.24258461464490166, -0.29604075502833604, 0.29604075502833604, 0.24258461464490166, 1.12, 1.96, 2.72, 1.4780727103885034, 808.1114281905801, 17.330216... | [] | {'adjacency_lists': [[[1, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 23], [13, 24], [8, 3], [24, 9], [23, 13], [22, 18]], [[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [18, 19], [20, 21]], []], 'node_types': ['O', 'S', 'O', 'C... |
COC(=O)C=CC[C@@H](C)[C@@H](C=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)OC | 1 | CHEMBL1614110 | 3,981.1 | 5.399997 | = | 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, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 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, 1, 0, 0... | [11.260932018991625, -0.6257221137066871, 11.260932018991625, 0.02285550102508971, 0.07806474250335928, 455.5040000000003, 422.24000000000024, 455.21553163599987, 180, 0, 0.3296396512745005, -0.46585943517418277, 0.46585943517418277, 0.3296396512745005, 1.15625, 1.90625, 2.53125, 2.471294975626917, 688.8889748117969, 2... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [5, 6], [6, 7], [7, 8], [7, 9], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [18, 19], [19, 20], [20, 21], [18, 23], [23, 24], [24, 25], [25, 26], [26, 27], [23, 29], [9, 30], [30, 31], [29, 15]], [[2, 3], [4, 5], [10, 11], [16, 17], [20, 22], [26, 2... |
CCCN(CCC)CCc1c[nH]c2ccc(C(N)=O)cc12 | 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, 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, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [11.318030768283744, -0.3725532401767968, 11.318030768283744, 0.3725532401767968, 0.7838537418891052, 287.40700000000004, 262.207, 287.19976242, 114, 0, 0.24821979030630123, -0.36559918165471295, 0.36559918165471295, 0.24821979030630123, 1.1904761904761905, 1.9047619047619047, 2.5238095238095237, 2.1370430292584857, 59... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [3, 7], [7, 8], [8, 9], [10, 11], [11, 12], [13, 14], [15, 16], [16, 17], [15, 19], [20, 9], [20, 12]], [[9, 10], [12, 13], [14, 15], [16, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', ... |
CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@H]1C)OCO3 | 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [12.673737848534476, -0.2325112853783491, 12.673737848534476, 0.196086055749205, 0.8162789128596993, 366.42100000000016, 344.2450000000001, 366.16919056399996, 140, 0, 0.3379059180081233, -0.4535828828178385, 0.4535828828178385, 0.3379059180081233, 1.2592592592592593, 1.962962962962963, 2.6666666666666665, 1.8261756618... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [6, 7], [8, 9], [10, 11], [12, 13], [12, 14], [8, 16], [17, 18], [19, 20], [21, 22], [22, 23], [19, 24], [24, 25], [25, 26], [22, 6], [15, 9], [21, 16], [26, 18]], [[4, 5], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types'... |
Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1 | 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... | [13.062794173135533, -4.582697858949213, 13.062794173135533, 0.08268609063996024, 0.5979006380576989, 412.337, 398.225, 412.11226576800004, 152, 0, 0.4159312571774956, -0.3830065790439021, 0.4159312571774956, 0.3830065790439021, 0.7586206896551724, 1.3448275862068966, 1.9655172413793103, 2.1028426597575534, 1043.599847... | [] | {'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [11, 13], [11, 14], [5, 16], [16, 17], [17, 18], [19, 20], [21, 22], [22, 23], [23, 24], [23, 25], [23, 26], [28, 1], [15, 6], [27, 18]], [[1, 2], [3, 5], [6, 7], [8, 9], [10, 15], [18, 19], [20, 21], [22, 27], [16, 28]], []], 'n... |
C#CCCCC(=S)Nc1ccccc1 | 0 | CHEMBL1614110 | 39,810.7 | 4.4 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0... | [5.1696645880574446, 0.7883032564877802, 5.1696645880574446, 0.7883032564877802, 0.4578651172399705, 203.31000000000003, 190.20599999999996, 203.076870416, 72, 0, 0.07971053631394179, -0.35003323392714647, 0.35003323392714647, 0.07971053631394179, 1.3571428571428572, 2.0714285714285716, 2.7142857142857144, 2.3160405446... | [] | {'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [13, 8]], [[5, 6], [8, 9], [10, 11], [12, 13]], [[0, 1]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'S', 'N', '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.... |
CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | 0 | CHEMBL1614110 | 12,589.3 | 4.899998 | = | A | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 5, 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... | [11.618309082892416, -0.10372761295876387, 11.618309082892416, 0.03232024754346163, 0.7451437189924593, 280.368, 256.17599999999993, 280.178692628, 112, 0, 0.25748392678433585, -0.496763806618128, 0.496763806618128, 0.25748392678433585, 1.15, 1.75, 2.3, 2.216590298733661, 388.6100287197886, 14.794682450997078, 12.51689... | [] | {'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 17], [15, 18], [19, 12]], [[8, 9], [12, 13], [14, 15], [18, 19]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'C',... |
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