Datasets:
alxfgh
/
FS-Mol

Dataset card Data Studio Files
xet
 Community
SMILES
stringlengths
8
202
Property
float64
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Assay_ID
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LogRegressionProperty
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3 values
AssayType
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fingerprints
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descriptors
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CHEMBL4260657
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOc3cccc4c(=O)cc(-c5ccccc5)oc34)nn2)cc1)c1ccc(F)cc1O
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C#CCCCOc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1
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[]
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O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
64
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B
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[]
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O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
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[]
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O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
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[]
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O=c1[nH]c(-c2ccc(OCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)nc2ccccc12
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CHEMBL4260657
67
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[]
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COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6nc(=O)c7ccccc7[nH]6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
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CHEMBL4260657
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[]
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O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
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[]
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O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [29, 30], [30, 32], [33, 34], [35, 36], [37, 38], [27, 39], [14, 41], [7, 43], [45, 46], [4...
Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6nc(=O)c7ccccc7[nH]6)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
72
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [32, 33], [33, 35], [36, 37], [38, 39], [40, 41], [30, 42], [22, 44], ...
O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
51
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [29, 30], [30, 32], [33, 34], [34, 35], [36, 37], [38, 39], [27, 40], [14, 42], [7, 44], [4...
O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)nc2ccccc12
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CHEMBL4260657
68
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [28, 29], [29, 30], [31, 32], [33, 34], [35, 36], [36, 38], [38, 39], [39, 40], [40, 41], [...
O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)nc2ccccc12
1
CHEMBL4260657
76
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[]
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C#CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
1
CHEMBL4260657
99
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[]
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O=c1cc(-c2ccc(OCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
30
7.522879
=
B
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[12.610329427687113, -0.08284051970666062, 12.610329427687113, 0.07079811060258367, 0.10347694878256239, 669.7340000000003, 634.4540000000002, 669.24750046, 252, 0, 0.19282099341012116, -0.4934566330904935, 0.4934566330904935, 0.19282099341012116, 0.6, 1.28, 2.1, 0.7881065960262909, 2311.27489378233, 34.124534328997356...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [26, 28], [29, 30], [31, 32], [33, 34], [29, 36], [36, 37], [16, 39], [7, 41], [3, 43], [43, 44], [45, 46], [47, 48], [...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
1
CHEMBL4260657
79
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=
B
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[13.461031717332215, -0.21808410833501046, 13.461031717332215, 0.08667090299034363, 0.07799702758014788, 775.8580000000001, 734.5299999999999, 775.2893652719999, 292, 0, 0.23476423007564517, -0.4934566330904935, 0.4934566330904935, 0.23476423007564517, 0.603448275862069, 1.3620689655172413, 2.206896551724138, 0.7512098...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 33], [33, 34], [35, 36], [37, 38], [39, 40], [40, 42], [42, 43], [43, 44...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
0
CHEMBL4260657
53
7.275724
=
B
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 34], [35, 36], [37, 38], [39, 40], [35, 42], [42, 43], [21, 45], [47, 48...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
0
CHEMBL4260657
61
7.21467
=
B
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[12.61845205800126, -0.09881363765853668, 12.61845205800126, 0.0839690831582447, 0.08338307235393028, 713.7870000000003, 674.475, 713.2737152079998, 270, 0, 0.19282099341039982, -0.4934566330904935, 0.4934566330904935, 0.19282099341039982, 0.5660377358490566, 1.1132075471698113, 1.7169811320754718, 0.7527000079071157, ...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [35, 37], [38, 39], [40, 41], [42, 43], [38, 45...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)ccc12
0
CHEMBL4260657
60
7.221849
=
B
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 30], [30, 32], [33, 34], [35, 36], [37, 38], [33, 40], [40, 41], [21, 42], [44, 45], [46, 1], [9, 4], ...
COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
1
CHEMBL4260657
86
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=
B
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[13.559449927208759, -0.24404244691735677, 13.559449927208759, 0.08853378845157245, 0.07248252942737322, 805.8840000000004, 762.54, 805.2999299559999, 304, 0, 0.23476423014648226, -0.4967556876137625, 0.4967556876137625, 0.23476423014648226, 0.6333333333333333, 1.45, 2.316666666666667, 0.7571715283592014, 2796.77067873...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [30, 31], [32, 33], [33, 35], [36, 37], [38, 39], [40, 41], [36, 43], [43, 44], [2...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)ccc12
0
CHEMBL4260657
62
7.207608
=
B
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[13.539953894052823, -0.22970216917320863, 13.539953894052823, 0.08790074933018888, 0.07799702758014788, 775.8580000000001, 734.5299999999999, 775.2893652719999, 292, 0, 0.23476425076352475, -0.4934566330904935, 0.4934566330904935, 0.23476425076352475, 0.603448275862069, 1.3793103448275863, 2.2586206896551726, 0.768830...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 33], [33, 34], [34, 35], [36, 37], [38, 39], [40, 41], [41, 43], [43, 44...
O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
57
7.244125
=
B
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[12.614736980738932, -0.08276132942204262, 12.614736980738932, 0.07114575149931635, 0.08338307235393028, 713.7870000000003, 674.475, 713.2737152079998, 270, 0, 0.19282099341012116, -0.4934566330904935, 0.4934566330904935, 0.19282099341012116, 0.5660377358490566, 1.2075471698113207, 2.018867924528302, 0.7362673833283481...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 31], [32, 33], [34, 35], [36, 37], [32, 39], [39, 40], [19, 42], [7, 44], [3, 46], [...
Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
0
CHEMBL4260657
51
7.29243
=
B
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[12.619368331469683, -0.08274189980389135, 12.619368331469683, 0.0636457514993165, 0.08137299847155681, 727.8140000000003, 686.4860000000001, 727.2893652719999, 276, 0, 0.19282628762204337, -0.4934566330904935, 0.4934566330904935, 0.19282628762204337, 0.6111111111111112, 1.2962962962962963, 2.111111111111111, 0.7374987...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 34], [35, 36], [37, 38], [39, 40], [35, 42], [42, 43], ...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
0
CHEMBL4260657
47
7.327902
=
B
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[13.475805872096581, -0.4837721547213596, 13.475805872096581, 0.08825154167716942, 0.0820103154015269, 731.7770000000003, 693.4730000000001, 731.2642933959999, 276, 0, 0.19292289072426191, -0.4934566330904935, 0.4934566330904935, 0.19292289072426191, 0.6111111111111112, 1.2962962962962963, 2.111111111111111, 0.73749875...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [36, 37], [37, 39], [40, 41], [41, 42], [43, 44...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
0
CHEMBL4260657
63
7.200659
=
B
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[13.452950808034835, -0.2184317492317429, 13.452950808034835, 0.08588249341073562, 0.06429874415956337, 819.9110000000002, 774.5509999999998, 819.3155800199999, 310, 0, 0.23476423007564517, -0.4934566330904935, 0.4934566330904935, 0.23476423007564517, 0.5737704918032787, 1.2950819672131149, 2.1311475409836067, 0.700587...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [35, 36], [36, 37], [38, 39], [40, 41], [42, 43...
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
0
CHEMBL4260657
52
7.283997
=
B
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[13.479650853242159, -0.48343613215775316, 13.479650853242159, 0.08948120319633301, 0.10123230085173422, 687.7240000000003, 653.452, 687.2380786479999, 258, 0, 0.19292289072426191, -0.4934566330904935, 0.4934566330904935, 0.19292289072426191, 0.6470588235294118, 1.3725490196078431, 2.196078431372549, 0.7892981842212743...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [33, 34], [34, 36], [37, 38], [38, 39], [40, 41], [42, 43], [31, 44], [21, 46...
C#CCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
1
CHEMBL4260657
98
7.008774
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 13], [14, 15], [16, 17], [18, 19], [14, 21], [21, 22], [23, 7], [22, 10], [20, 15]], [[7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 23]], [[0, 1]]], 'node_types': ['C', 'C', 'C', 'O', 'C', 'C', 'O', 'C...
O=c1cc(-c2ccc(OCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
31
7.508638
=
B
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[12.590329427687113, -0.10753187773135209, 12.590329427687113, 0.07697095010875654, 0.11124209999175272, 671.7060000000001, 638.4420000000001, 671.226765016, 252, 0, 0.19282099341039982, -0.491195415315099, 0.491195415315099, 0.19282099341039982, 0.58, 1.22, 2.02, 0.7881065960262909, 2313.6728154966, 34.124534328997356...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [26, 28], [29, 30], [31, 32], [33, 34], [29, 36], [36, 37], [16, 39], [7, 41], [3, 43], [43, 44], [45, 46], [47, 48], [...
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
0
CHEMBL4260657
46
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B
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[13.45549155112723, -0.2242569478411831, 13.45549155112723, 0.11136226101503488, 0.07820321137250501, 777.8300000000002, 738.5179999999999, 777.2686298279999, 292, 0, 0.23476423007564517, -0.4911954151626242, 0.4911954151626242, 0.23476423007564517, 0.5689655172413793, 1.293103448275862, 2.1206896551724137, 0.751209860...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 33], [33, 34], [35, 36], [37, 38], [39, 40], [40, 42], [42, 43], [43, 44...
O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
0
CHEMBL4260657
60
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=
B
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[12.595440777614566, -0.10921479008838264, 12.595440777614566, 0.10623118158529299, 0.11124209999175272, 671.7060000000002, 638.4420000000001, 671.226765016, 252, 0, 0.19282099341039982, -0.4910512095234909, 0.4910512095234909, 0.19282099341039982, 0.58, 1.12, 1.68, 0.8086842708789301, 2316.6728154966, 34.1245343289973...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 34], [35, 36], [37, 38], [39, 40], [35, 42], [42, 43], [22, 45], [47, 48...
O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
0
CHEMBL4260657
60
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=
B
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[12.598452058001255, -0.10866044118293594, 12.598452058001255, 0.10435380386352255, 0.08969292157144351, 715.7590000000002, 678.463, 715.252979764, 270, 0, 0.19282099341039982, -0.49105120559304133, 0.49105120559304133, 0.19282099341039982, 0.5471698113207547, 1.0566037735849056, 1.6226415094339623, 0.7527000079071158,...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [35, 37], [38, 39], [40, 41], [42, 43], [38, 45...
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)ccc12
0
CHEMBL4260657
68
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=
B
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[12.765366344488282, -0.13434080579833396, 12.765366344488282, 0.11209872921990516, 0.1399101000996856, 627.6530000000001, 598.4210000000002, 627.2005502679999, 234, 0, 0.19296434672877014, -0.49105090746848373, 0.49105090746848373, 0.19296434672877014, 0.6595744680851063, 1.3829787234042554, 2.148936170212766, 0.90212...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 30], [30, 32], [33, 34], [35, 36], [37, 38], [33, 40], [40, 41], [21, 42], [44, 45], [46, 1], [9, 4], ...
COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
0
CHEMBL4260657
47
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=
B
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[13.553909761003773, -0.25021528642352964, 13.553909761003773, 0.1132251464762637, 0.07277806440622923, 807.8560000000003, 766.5279999999999, 807.279194512, 304, 0, 0.23476423014648226, -0.4967556876137625, 0.4967556876137625, 0.23476423014648226, 0.6, 1.3833333333333333, 2.2333333333333334, 0.7571715283592014, 2799.09...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [30, 31], [32, 33], [33, 35], [36, 37], [38, 39], [40, 41], [36, 43], [43, 44], [2...
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)ccc12
1
CHEMBL4260657
77
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B
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[13.533781054546651, -0.236622584398122, 13.533781054546651, 0.11259210735488012, 0.07820321137250501, 777.8300000000002, 738.5179999999999, 777.2686298279999, 292, 0, 0.23476425076352475, -0.4911710414761242, 0.4911710414761242, 0.23476425076352475, 0.5689655172413793, 1.3103448275862069, 2.1551724137931036, 0.7688300...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 33], [33, 34], [34, 35], [36, 37], [38, 39], [40, 41], [41, 43], [43, 44...
O=c1cc(-c2ccc(OCCOCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
59
7.229148
=
B
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[12.594736980738931, -0.10745268744673386, 12.594736980738931, 0.07568089889160667, 0.08969292157144351, 715.7590000000002, 678.463, 715.2529797639999, 270, 0, 0.19282099341039982, -0.4911954113846526, 0.4911954113846526, 0.19282099341039982, 0.5471698113207547, 1.150943396226415, 1.9433962264150944, 0.7362673833283481...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 31], [32, 33], [34, 35], [36, 37], [32, 39], [39, 40], [19, 42], [7, 44], [3, 46], [...
Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
0
CHEMBL4260657
54
7.267606
=
B
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[12.599368331469684, -0.10743325782858282, 12.599368331469684, 0.06818089889160683, 0.08588747144305497, 729.7860000000003, 690.474, 729.2686298279999, 276, 0, 0.19282628762204337, -0.4911954113846526, 0.4911954113846526, 0.19282628762204337, 0.5925925925925926, 1.2407407407407407, 2.037037037037037, 0.7374987531947588...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 34], [35, 36], [37, 38], [39, 40], [35, 42], [42, 43], ...
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
0
CHEMBL4260657
53
7.275724
=
B
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[13.472605872096581, -0.4872443769435819, 13.472605872096581, 0.11294289970186067, 0.08747915479115768, 733.7490000000003, 697.461, 733.243557952, 276, 0, 0.19292289072426191, -0.4911954113846526, 0.4911954113846526, 0.19292289072426191, 0.5925925925925926, 1.2407407407407407, 2.037037037037037, 0.7374987531947585, 242...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [36, 37], [37, 39], [40, 41], [41, 42], [43, 44...
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
0
CHEMBL4260657
45
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=
B
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[13.448818576629876, -0.22296689662403324, 13.448818576629876, 0.11057385143542686, 0.06455429071415768, 821.8830000000002, 778.5389999999998, 821.294844576, 310, 0, 0.23476423007564517, -0.4911954112321777, 0.4911954112321777, 0.23476423007564517, 0.5409836065573771, 1.2295081967213115, 2.0491803278688523, 0.700587732...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [35, 36], [36, 37], [38, 39], [40, 41], [42, 43...
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
0
CHEMBL4260657
54
7.267606
=
B
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[13.4755186218372, -0.48797127955004327, 13.4755186218372, 0.11417256122102426, 0.10793208911587134, 689.6960000000003, 657.44, 689.2173432039999, 258, 0, 0.19292289072426191, -0.491195415315099, 0.491195415315099, 0.19292289072426191, 0.6274509803921569, 1.3137254901960784, 2.1176470588235294, 0.7892981842212743, 2371...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [33, 34], [34, 36], [37, 38], [38, 39], [40, 41], [42, 43], [31, 44], [21, 46...
C#CCN(CC#C)Cc1ccccc1
1
CHEMBL4260657
81
7.091515
=
B
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[5.253083270345176, 0.5963236961451248, 5.253083270345176, 0.5963236961451248, 0.6428026406592046, 183.25400000000002, 170.14999999999998, 183.104799416, 70, 0, 0.06102955211425276, -0.276896203889879, 0.276896203889879, 0.06102955211425276, 1.0, 1.5714285714285714, 2.0714285714285716, 2.57005780387789, 323.73857926153...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [3, 7], [7, 8], [9, 10], [11, 12], [13, 8]], [[8, 9], [10, 11], [12, 13]], [[0, 1], [5, 6]]], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', '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....
O=c1cc(-c2ccc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
49
7.309804
=
B
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[12.51346520238489, -0.07691341882000002, 12.51346520238489, 0.07691341881999958, 0.06068454667839658, 885.9780000000001, 838.6019999999997, 885.3486114639999, 334, 0, 0.1928162005355532, -0.491195415315099, 0.491195415315099, 0.1928162005355532, 0.48484848484848486, 0.9393939393939394, 1.4242424242424243, 0.6853599460...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [23, 24], [18, 26], [26, 27], [28, 29], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [35, 36], [37, 38], [39, 40], [41, 42], [42, 44],...
O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc6oc(-c7ccccc7)cc(=O)c6c5)nn4)nn3)ccc12
1
CHEMBL4260657
76
7.119186
=
B
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[12.866538192830221, -0.1303348702977316, 12.866538192830221, 0.10655371179620854, 0.06068454667839658, 885.9779999999998, 838.6019999999996, 885.348611464, 334, 0, 0.1929553746778596, -0.49116620720964344, 0.49116620720964344, 0.1929553746778596, 0.48484848484848486, 1.0, 1.5909090909090908, 0.705419979397269, 3099.43...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [27, 28], [29, 30], [24, 32], [32, 33], [34, 35], [35, 36], [36, 37], [37, 38], [38, 39], [39, 40], [40, 41], [41, 42...
O=c1cc(-c2ccccc2)oc2cc(OCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOc5ccc6occ(-c7ccccc7)c(=O)c6c5)nn4)nn3)ccc12
1
CHEMBL4260657
96
7.017729
=
B
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[13.306554393792107, -0.11215283425055667, 13.306554393792107, 0.10906375681853953, 0.09459202772893266, 797.8720000000001, 758.5599999999997, 797.2961819679999, 298, 0, 0.20012727243788317, -0.4916365663495531, 0.4916365663495531, 0.20012727243788317, 0.5833333333333334, 1.1833333333333333, 1.85, 0.8105810335529927, 2...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [24, 25], [26, 27], [21, 29], [29, 30], [31, 32], [32, 33], [33, 34], [34, 35], [35, 36], [37, 38], [39, 40], [40, 41], [42, 43], [44, 45], [46, 47...
C#CCN(CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1)Cc1ccccc1
1
CHEMBL4260657
86
7.065502
=
B
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[12.506743181311636, -0.07434307415239694, 12.506743181311636, 0.07434307415239694, 0.385324068157093, 409.4850000000001, 386.3010000000002, 409.167793596, 154, 0, 0.19282099341027858, -0.4921189661742187, 0.4921189661742187, 0.19282099341027858, 0.9354838709677419, 1.6774193548387097, 2.4193548387096775, 1.46521959426...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 13], [14, 15], [16, 17], [18, 19], [14, 21], [21, 22], [3, 24], [24, 25], [26, 27], [28, 29], [23, 7], [30, 25], [22, 10], [20, 15]], [[7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 23], [25, 26], [27, ...
O=c1cc(-c2ccc(OCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
26
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=
B
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[12.820235238197322, -0.09762177562344787, 12.820235238197322, 0.07539888595054167, 0.0844460038989228, 760.8470000000001, 720.5269999999999, 760.2896996199999, 286, 0, 0.19282099341027858, -0.4921193457729073, 0.4921193457729073, 0.19282099341027858, 0.5789473684210527, 1.2280701754385965, 2.017543859649123, 0.8075437...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [26, 28], [29, 30], [31, 32], [33, 34], [29, 36], [36, 37], [18, 39], [39, 40], [41, 42], [43, 44], [16, 46], [7, 48], ...
O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
0
CHEMBL4260657
49
7.309804
=
B
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[13.53373570642318, -0.22268488368296846, 13.53373570642318, 0.10145215890713088, 0.06791208454641388, 866.971, 820.6029999999997, 866.331564432, 326, 0, 0.23476423007564517, -0.4921193457729073, 0.4921193457729073, 0.23476423007564517, 0.5692307692307692, 1.2769230769230768, 2.076923076923077, 0.7556206413977383, 3081...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [25, 26], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [36, 37], [38, 39], [39, 40], [40, 41], [42, 43], [44, 45...
O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)ccc12
0
CHEMBL4260657
46
7.337242
=
B
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[12.825346588124773, -0.10406435195026043, 12.825346588124773, 0.09930468798047865, 0.0844460038989228, 760.8470000000002, 720.5269999999999, 760.28969962, 286, 0, 0.19282099341039982, -0.4921193457729073, 0.4921193457729073, 0.19282099341039982, 0.5789473684210527, 1.1403508771929824, 1.736842105263158, 0.826534941038...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [32, 34], [35, 36], [37, 38], [39, 40], [35, 42], [42, 43], [24, 45], [45, 46...
O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)ccc12
0
CHEMBL4260657
51
7.29243
=
B
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[12.828357868511464, -0.10299836616063418, 12.828357868511464, 0.09875033907503195, 0.06945897610680138, 804.9000000000002, 760.5479999999998, 804.315914368, 304, 0, 0.19282099341039982, -0.4921193457729073, 0.4921193457729073, 0.19282099341039982, 0.55, 1.0833333333333333, 1.6833333333333333, 0.7672073380028214, 2736....
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [35, 37], [38, 39], [40, 41], [42, 43], [38, 45...
O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)ccc12
1
CHEMBL4260657
80
7.09691
=
B
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[12.91510368721675, -0.12965847800489683, 12.91510368721675, 0.10218862711200116, 0.11055740367721313, 716.7940000000001, 680.506, 716.2634848719999, 268, 0, 0.19296434672877014, -0.4921193457729073, 0.4921193457729073, 0.19296434672877014, 0.6296296296296297, 1.3148148148148149, 2.0555555555555554, 0.920493010139064, ...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [25, 26], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [33, 34], [35, 36], [36, 37], [37, 39], [40, 41], [42, 43], [44, 45], [40, 47], [47, 48...
COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
1
CHEMBL4260657
79
7.102373
=
B
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[13.632153916299721, -0.24864322226531455, 13.632153916299721, 0.1033150443683597, 0.06347245891578232, 896.9970000000002, 848.6129999999997, 896.342129116, 338, 0, 0.23476423014648226, -0.4967556876137625, 0.4967556876137625, 0.23476423014648226, 0.5970149253731343, 1.3582089552238805, 2.1940298507462686, 0.7573050206...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [30, 31], [32, 33], [33, 35], [36, 37], [38, 39], [40, 41], [36, 43], [43, 44], [2...
O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)ccc12
1
CHEMBL4260657
73
7.136677
=
B
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[13.619768164400782, -0.2347849573855123, 13.619768164400782, 0.10268200524697613, 0.06791208454641388, 866.971, 820.6029999999997, 866.331564432, 326, 0, 0.23476425076352475, -0.4921193457729073, 0.4921193457729073, 0.23476425076352475, 0.5692307692307692, 1.2923076923076924, 2.123076923076923, 0.7722423760345115, 309...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [25, 26], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [36, 37], [38, 39], [39, 40], [40, 41], [41, 42], [43, 44...
O=c1cc(-c2ccc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
45
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=
B
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[12.82464279124914, -0.09754258533882987, 12.82464279124914, 0.07465235645132573, 0.06945897610680138, 804.9000000000001, 760.5479999999998, 804.3159143679999, 304, 0, 0.19282099341027858, -0.4921193457729073, 0.4921193457729073, 0.19282099341027858, 0.55, 1.1666666666666667, 1.95, 0.7521011896708779, 2733.188348724782...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 31], [32, 33], [34, 35], [36, 37], [32, 39], [39, 40], [21, 42], [42, 43], [44, 45],...
Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
53
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[]
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O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [25, 26], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [35, 36], [36, 37], [37, 38], [39, 40], [41, 42], [43, 44...
O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [25, 26], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [36, 37], [38, 39], [40, 41], [41, 43], [44, 45], [45, 46...
C#CCN(CC#C)CC#N
1
CHEMBL4260657
84
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [3, 7], [7, 8]], [], [[0, 1], [5, 6], [8, 9]]], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 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...
C#CCCN1C(=O)c2ccccc2C1=O
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CHEMBL4260657
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[]
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O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [27, 28], [28, 30], [31, 32], [33, 34], [35, 36], [25, 37], [15, 39], [10, 1], [40, 13], [7, 2], [38, 22], [36, 26], [35, 30]],...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)nn1
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CHEMBL4260657
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[]
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O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)nn1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [26, 28], [29, 30], [31, 32], [33, 34], [29, 36], [36, 37], [15, 39], [10, 1], [40, 13], [7, 2], [38, 22], [37, 25], [35, 30]],...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)nn1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 31], [32, 33], [34, 35], [36, 37], [32, 39], [39, 40], [15, 42], [10, 1], [43, 13], [7, 2], ...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOc2cccc3c(=O)cc(-c4ccccc4)oc23)nn1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [23, 24], [24, 26], [27, 28], [29, 30], [31, 32], [27, 34], [34, 35], [15, 36], [10, 1], [37, 13], [7, 2], [35, 19], [33, 28]], [[0, 1], [2, 3], [4, 5], [6, ...
COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)oc3ccccc3c2=O)c1
1
CHEMBL4260657
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 29], [30, 31], [32, 33], [34, 35], [23, 37], [14, 39], [10, 41], [41, 42], [43, 44], [45, 46], [4...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2cccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)c2)nn1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [26, 27], [27, 28], [28, 29], [30, 31], [32, 33], [34, 35], [35, 37], [37, 38], [38, 39], [39, 40], [41, 42], [43, 44], [15, 47...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [30, 31], [31, 33], [34, 35], [36, 37], [38, 39], [28, 40], [15, 42], [10, 1], [43, 13], [7, 2], ...
Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)cc(=O)c2c1
1
CHEMBL4260657
81
7.091515
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 28], [29, 30], [31, 32], [33, 34], [22, 36], [10, 38], [40, 41], [41, 43], [44, 1], [43, 4], [3...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc(-c3cc(=O)c4cc(F)ccc4o3)cc2)nn1
0
CHEMBL4260657
28
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=
B
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[13.43321428984057, -0.48892632187917706, 13.43321428984057, 0.19891317666861164, 0.13436001170488593, 612.6140000000003, 583.3820000000003, 612.2020274879999, 230, 0, 0.2610542564137137, -0.4911954113846526, 0.4911954113846526, 0.2610542564137137, 0.7777777777777778, 1.488888888888889, 2.2444444444444445, 0.8420286949...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [30, 31], [31, 33], [34, 35], [35, 36], [37, 38], [39, 40], [28, 41], [15, 43], [10, 1], [44, 13]...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)nn1
0
CHEMBL4260657
34
7.468521
=
B
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[13.40978375347306, -0.2788924312634833, 13.40978375347306, 0.16221657144962154, 0.08766736471936494, 700.7480000000002, 664.46, 700.2533141119999, 264, 0, 0.2610542564137137, -0.4911954112321777, 0.4911954112321777, 0.2610542564137137, 0.6538461538461539, 1.3269230769230769, 2.0961538461538463, 0.81040388677599, 2180....
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [36, 37], [37, 39], [39, 40], [40, 41], [41, 42], [43, 44...
O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc(-c3cc(=O)c4cc(F)ccc4o3)cc2)nn1
0
CHEMBL4260657
39
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=
B
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[13.429571363444566, -0.49044373094450733, 13.429571363444566, 0.19676874766020958, 0.17258591374502674, 568.5610000000001, 543.3610000000003, 568.1758127399999, 212, 0, 0.2610542564137137, -0.491195415315099, 0.491195415315099, 0.2610542564137137, 0.8333333333333334, 1.5952380952380953, 2.357142857142857, 0.9176059257...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [27, 28], [28, 30], [31, 32], [32, 33], [34, 35], [36, 37], [25, 38], [15, 40], [10, 1], [41, 13], [7, 2], [39, 22], [37, 26], ...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
29
7.537602
=
B
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[12.423211585401072, -0.07131573951240067, 12.423211585401072, 0.06650796069791576, 0.11492426459996033, 655.7070000000002, 622.4430000000002, 655.231850396, 246, 0, 0.1928162005355532, -0.4935876992864535, 0.4935876992864535, 0.1928162005355532, 0.6122448979591837, 1.163265306122449, 1.7551020408163265, 0.786910926837...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [26, 27], [27, 29], [30, 31], [32, 33], [34, 35], [24, 36], [14, 38], [7, 40], [3, 42], [42, 43], [44, 45], [46, 47], [48, 1], [4...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
50
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B
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[13.45377802575838, -0.21860173724482723, 13.45377802575838, 0.0700771229481365, 0.0833580933883093, 761.8310000000002, 722.5189999999999, 761.2737152079998, 286, 0, 0.23476423007564517, -0.4935876992864535, 0.4935876992864535, 0.23476423007564517, 0.6140350877192983, 1.280701754385965, 2.0526315789473686, 0.7526275604...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [32, 33], [33, 35], [35, 36], [36, 37], [37, 38], [39, 40], [41, 42], [24, 44], [14, 46],...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
39
7.408935
=
B
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [25, 27], [28, 29], [30, 31], [32, 33], [28, 35], [35, 36], [14, 38], [7, 40], [3, 42], [42, 43], [44, 45], [46, 47], [48, 1], [4...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
42
7.376751
=
B
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[12.5763580867417, -0.09926530078130491, 12.5763580867417, 0.06759020841606334, 0.09217920242844652, 699.7600000000002, 662.464, 699.2580651439998, 264, 0, 0.19282099341039982, -0.4935876992864535, 0.4935876992864535, 0.19282099341039982, 0.5769230769230769, 1.2115384615384615, 2.019230769230769, 0.7512288554767319, 23...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [28, 30], [31, 32], [33, 34], [35, 36], [31, 38], [38, 39], [14, 41], [7, 43], [3, 45], [45, 46], [...
O=c1cc(-c2ccc(OCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
69
7.161151
=
B
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[12.765426202086944, -0.12190238568925826, 12.765426202086944, 0.07042181919983936, 0.14514866386113456, 611.6540000000002, 582.4220000000003, 611.205635648, 228, 0, 0.19296434672877014, -0.49358769928645346, 0.49358769928645346, 0.19296434672877014, 0.6739130434782609, 1.391304347826087, 2.239130434782609, 0.903842141...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [22, 23], [23, 25], [26, 27], [28, 29], [30, 31], [26, 33], [33, 34], [14, 35], [7, 37], [3, 39], [39, 40], [41, 42], [43, 44], [45, 1], [38, 4], [45, 40], [36...
COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
0
CHEMBL4260657
68
7.167491
=
B
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[13.552196235634922, -0.24456007582717332, 13.552196235634922, 0.07182671783787642, 0.07737215162586686, 791.8570000000003, 750.529, 791.284279892, 298, 0, 0.23476423014648226, -0.4967556876137625, 0.4967556876137625, 0.23476423014648226, 0.6440677966101694, 1.3559322033898304, 2.135593220338983, 0.7589085381709292, 27...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [33, 34], [34, 36], [37, 38], [39, 40], [41, 42], [31, 43], [23, 45], [1...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
54
7.267606
=
B
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[13.532149719452164, -0.2303004619802267, 13.532149719452164, 0.07117739679002, 0.0833580933883093, 761.8310000000001, 722.5189999999999, 761.2737152079998, 286, 0, 0.23476425076352475, -0.4935876992864535, 0.4935876992864535, 0.23476425076352475, 0.6140350877192983, 1.368421052631579, 2.210526315789474, 0.770681118537...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [25, 26], [26, 27], [27, 28], [29, 30], [31, 32], [33, 34], [34, 36], [36, 37], [37, 38], [38, 39], [40, 41], [42, 43], [14, 46],...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
56
7.251812
=
B
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[12.427806652052752, -0.0714974987803243, 12.427806652052752, 0.06650051721553796, 0.09217920242844652, 699.7600000000002, 662.464, 699.2580651439998, 264, 0, 0.1928162005355532, -0.4935876992864535, 0.4935876992864535, 0.1928162005355532, 0.5769230769230769, 1.0961538461538463, 1.6923076923076923, 0.7343563022854294, ...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [29, 30], [30, 32], [33, 34], [35, 36], [37, 38], [27, 39], [14, 41], [7, 43], [3, 45], [45, 46], [...
Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)cc(=O)c2c1
0
CHEMBL4260657
51
7.29243
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [32, 33], [33, 35], [36, 37], [38, 39], [40, 41], [30, 42], [22, 44], ...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
46
7.337242
=
B
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[13.470022947149722, -0.4840257031050246, 13.470022947149722, 0.07167308805341222, 0.09014335605495981, 717.7500000000002, 681.462, 717.2486433319999, 270, 0, 0.19292289072426191, -0.4935876992864535, 0.4935876992864535, 0.19292289072426191, 0.6226415094339622, 1.2264150943396226, 1.9433962264150944, 0.7358493155132301...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [29, 30], [30, 32], [33, 34], [34, 35], [36, 37], [38, 39], [27, 40], [14, 42], [7, 44], [3, 46], [...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
45
7.346787
=
B
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[13.447040983270112, -0.21878349651275086, 13.447040983270112, 0.06942876279346732, 0.06857734228962498, 805.8840000000001, 762.5399999999997, 805.2999299559998, 304, 0, 0.23476423007564517, -0.4935876992864535, 0.4935876992864535, 0.23476423007564517, 0.5833333333333334, 1.2166666666666666, 1.9833333333333334, 0.70116...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [28, 29], [29, 30], [31, 32], [33, 34], [35, 36], [36, 38], [38, 39], [39, 40], [40, 41], [42, 43],...
O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2ccccc12
0
CHEMBL4260657
39
7.408935
=
B
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[13.472691727345765, -0.48378787943876156, 13.472691727345765, 0.07272794759428147, 0.11171953181078764, 673.6970000000002, 641.441, 673.2224285839999, 252, 0, 0.19292289072426191, -0.4935876992864535, 0.4935876992864535, 0.19292289072426191, 0.66, 1.3, 2.02, 0.7883801076249838, 2348.5329993687146, 34.287671035813894, ...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [26, 27], [27, 29], [30, 31], [31, 32], [33, 34], [35, 36], [24, 37], [14, 39], [7, 41], [3, 43], [43, 44], [45, 46], [47, 48], [...
C#CCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
1
CHEMBL4260657
85
7.070581
=
B
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[12.260404762034902, -0.06575480874678186, 12.260404762034902, 0.06575480874678186, 0.5222706965070789, 304.345, 288.217, 304.109944372, 114, 0, 0.19282099341012127, -0.4934206777024394, 0.4934206777024394, 0.19282099341012127, 1.0869565217391304, 1.9130434782608696, 2.6956521739130435, 1.941777769701705, 901.558371045...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [10, 12], [13, 14], [15, 16], [17, 18], [13, 20], [20, 21], [22, 6], [21, 9], [19, 14]], [[6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [21, 22]], [[0, 1]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C'...
C#Cc1cccc(C#C)c1
1
CHEMBL4260657
84
7.075721
=
B
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[5.154814814814815, 0.8291203703703707, 5.154814814814815, 0.8291203703703707, 0.4635275763732372, 126.15799999999997, 120.10999999999997, 126.046950192, 46, 0, 0.025449349944385354, -0.114664583325278, 0.114664583325278, 0.025449349944385354, 1.0, 1.5, 1.9, 3.167375433660935, 278.29557464185643, 7.397341225498538, 5.4...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [9, 2]], [[2, 3], [4, 5], [6, 9]], [[0, 1], [7, 8]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0....
O=c1cc(-c2ccc(OCCOCCn3cc(-c4cccc(-c5cn(CCOCCOc6ccc(-c7cc(=O)c8ccccc8o7)cc6)nn5)c4)nn3)cc2)oc2ccccc12
1
CHEMBL4260657
79
7.102373
=
B
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[12.476133385777022, -0.07767973608627021, 12.476133385777022, 0.07767973608626977, 0.07702830726835916, 828.8820000000001, 788.5619999999998, 828.2907622399998, 310, 0, 0.1928162005355532, -0.491195415315099, 0.491195415315099, 0.1928162005355532, 0.45161290322580644, 0.9032258064516129, 1.3709677419354838, 0.67449727...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [36, 37], [37, 39], [40, 41], [42, 43], [44, 45], [34, 46],...
O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(-c4cccc(-c5cn(CCOCCOc6ccc7oc(-c8ccccc8)cc(=O)c7c6)nn5)c4)nn3)ccc12
1
CHEMBL4260657
76
7.119186
=
B
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[12.817954390924491, -0.13168659254903337, 12.817954390924491, 0.10766290089590558, 0.07702830726835916, 828.8820000000001, 788.5619999999998, 828.2907622399999, 310, 0, 0.1929553746778596, -0.49116620720964344, 0.49116620720964344, 0.1929553746778596, 0.45161290322580644, 0.967741935483871, 1.564516129032258, 0.695924...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [26, 27], [27, 28], [29, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [35, 36], [36, 37], [38, 39], [40, 41], [41, 42], [42, 43...
O=c1cc(-c2ccccc2)oc2cc(OCCn3cc(-c4cccc(-c5cn(CCOc6ccc7occ(-c8ccccc8)c(=O)c7c6)nn5)c4)nn3)ccc12
1
CHEMBL4260657
90
7.045757
=
B
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[13.241003268285569, -0.11476998081422707, 13.241003268285569, 0.11113661451341761, 0.1213917068080803, 740.7760000000001, 708.5199999999999, 740.2383327439999, 274, 0, 0.20012727243788317, -0.49163656426186836, 0.49163656426186836, 0.20012727243788317, 0.5535714285714286, 1.1607142857142858, 1.8392857142857142, 0.8117...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [3, 10], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [24, 25], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [35, 36], [37, 38], [39, 40], [41, 42], [37, 44], [44, 46], [27, 48], [19, 51...
O=c1cc(-c2ccc(OCCOCCn3cc(-c4cccc(-c5cn(CCOCCOc6ccc(-c7cc(=O)c8cc(F)ccc8o7)cc6)nn5)c4)nn3)cc2)oc2ccc(F)cc12
1
CHEMBL4260657
74
7.130768
=
B
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[13.539249176458293, -0.4922607634312175, 13.539249176458293, 0.19548466538746734, 0.07625199540844586, 864.8620000000001, 826.5579999999999, 864.2719186159999, 322, 0, 0.19292289072426191, -0.491195415315099, 0.491195415315099, 0.19292289072426191, 0.484375, 0.9375, 1.390625, 0.6742647267699844, 2957.593472229239, 43....
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [21, 22], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [32, 33], [34, 35], [36, 37], [37, 39], [40, 41], [41, 42], [43, 44], [45, 46],...
C#Cc1ccc(C#C)cc1
1
CHEMBL4260657
86
7.065502
=
B
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0...
[5.139686318972034, 0.8601851851851854, 5.139686318972034, 0.8601851851851854, 0.4635275763732372, 126.15799999999997, 120.10999999999997, 126.046950192, 46, 0, 0.024295072491863644, -0.11466529429488911, 0.11466529429488911, 0.024295072491863644, 0.8, 1.1, 1.3, 3.075216786794346, 257.29557464185643, 7.397341225498538,...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [5, 8], [9, 2]], [[2, 3], [4, 5], [8, 9]], [[0, 1], [6, 7]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0....
O=c1cc(-c2ccc(OCCOCCn3cc(-c4ccc(-c5cn(CCOCCOc6ccc(-c7cc(=O)c8ccccc8o7)cc6)nn5)cc4)nn3)cc2)oc2ccccc12
1
CHEMBL4260657
81
7.091515
=
B
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[12.465078012724565, -0.0763782333280465, 12.465078012724565, 0.07637823332804627, 0.07702830726835916, 828.8820000000002, 788.5619999999998, 828.2907622399998, 310, 0, 0.1928162005355532, -0.491195415315099, 0.491195415315099, 0.1928162005355532, 0.45161290322580644, 0.8548387096774194, 1.2903225806451613, 0.659179361...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [31, 32], [33, 34], [35, 36], [36, 38], [39, 40], [41, 42], [43, 44], [33, 45], [23, 47],...