Datasets:
alxfgh
/
FS-Mol

Dataset card Data Studio Files
xet
 Community
SMILES
stringlengths
8
202
Property
float64
0
1
Assay_ID
stringlengths
12
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RegressionProperty
float64
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2.4M
LogRegressionProperty
float64
2.62
9.5
⌀
Relation
stringclasses
3 values
AssayType
stringclasses
3 values
fingerprints
stringlengths
6.14k
6.15k
descriptors
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1.49k
2.09k
motifs
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graph
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12k
Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5cccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)c5)nn4)cc3)cc(=O)c2c1
0
CHEMBL4260657
55
7.259637
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B
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[]
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Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
39
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Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
38
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[]
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Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
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[]
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Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
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[]
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Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
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[]
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C#CCCCCOc1ccc(/C=C/C(=O)c2ccccc2O)cc1
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)cc3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOc3cccc4c(=O)cc(-c5ccccc5)oc34)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc(/C=C/C(=O)c6ccccc6O)cc5)nn4)cc3)oc3ccccc3c2=O)c1
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CHEMBL4260657
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3cccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)c3)nn2)cc1)c1ccccc1O
1
CHEMBL4260657
83
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(/C=C/C(=O)c6ccccc6O)cc5)nn4)cc3)cc(=O)c2c1
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CHEMBL4260657
61
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)cc3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
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[]
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O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)nn2)cc1)c1ccccc1O
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CHEMBL4260657
72
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[]
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C#CCCCCOc1ccc(/C=C/C(=O)c2cc(CC)ccc2O)cc1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5cccc(OC)c5)cc4)nn3)cc2)c1
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CHEMBL4260657
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)cc2)c1
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CHEMBL4260657
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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C#CCCCCOc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1
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CHEMBL4260657
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1
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CHEMBL4260657
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1
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CHEMBL4260657
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)c1
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CHEMBL4260657
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[]
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COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc(/C=C/C(=O)c6cc(C)ccc6O)cc5)nn4)cc3)oc3ccccc3c2=O)c1
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CHEMBL4260657
75
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)cc2)c1
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CHEMBL4260657
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[]
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Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [33, 34], [35, 36], [37, 38], [38, 40], [41, 42], [43, 44], ...
Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [33, 34], [35, 36], [37, 38], [38, 40], [41, 42], [42, 43], ...
Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
72
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [33, 34], [35, 36], [37, 38], [38, 40], [41, 42], [42, 43], ...
Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c1
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CHEMBL4260657
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [30, 31], [31, 32], [33, 34], [35, 36], [36, 37], [37, 38], [39, 40], [41, 42], ...
Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1
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CHEMBL4260657
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [30, 31], [32, 33], [34, 35], [35, 37], [38, 39], [39, 40], [41, 42], [43, 44], [32, 45], ...
C#CCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2O)cc1
1
CHEMBL4260657
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 15], [16, 17], [18, 19], [18, 20], [21, 22], [10, 23], [24, 7], [21, 15]], [[7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [20, 21], [23, 24]], [[0, 1]]], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'C...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c(O)c1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [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], [20, 44], [12, 46], [4, 48],...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c(O)c1
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CHEMBL4260657
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [31, 32], [32, 33], [34, 35], [36, 37], [38, 39], [39, 41], [41, 42], [42, 43], [43, 44]...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c(O)c1
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CHEMBL4260657
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [31, 33], [34, 35], [36, 37], [38, 39], [34, 41], [41, 42], [20, 44], [12, 46], [4, 48],...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c(O)c1
1
CHEMBL4260657
72
7.142668
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [31, 32], [33, 34], [34, 36], [37, 38], [39, 40], [41, 42], [37, 44], [44, 45]...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)c(O)c1
1
CHEMBL4260657
75
7.124939
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B
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[]
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COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc(/C=C/C(=O)c6ccc(C)cc6O)cc5)nn4)cc3)oc3ccccc3c2=O)c1
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CHEMBL4260657
78
7.107905
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B
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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, 28], [28, 29], [30, 31], [32, 33], [34, 35], [35, 37], [38, 39], [40, 41], [40, 42], [43, 44], [3...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)cc2)c(O)c1
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CHEMBL4260657
79
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[]
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Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c(O)c1
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CHEMBL4260657
55
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [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]...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)nn3)cc2)c(O)c1
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CHEMBL4260657
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [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], [40, 41], [42, 43], [44, 45]...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c(O)c1
0
CHEMBL4260657
51
7.29243
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [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], [40, 41], [42, 43], [44, 45]...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c(O)c1
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CHEMBL4260657
71
7.148742
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B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [31, 32], [33, 34], [34, 35], [35, 36], [37, 38], [39, 40], [41, 42], [42, 44]...
Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c(O)c1
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CHEMBL4260657
71
7.148742
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [32, 33], [33, 35], [36, 37], [37, 38], [39, 40], [41, 42], [30, 43], [20, 45], [12, 47]...
[N-]=[N+]=NCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
1
CHEMBL4260657
78
7.107905
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 17], [18, 19], [20, 21], [22, 23], [12, 24], [25, 9], [23, 13], [22, 17]], [[0, 1], [1, 2], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [24, 25]], []], 'node_types': ['N-', 'N+', 'N'...
[N-]=[N+]=NCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1
1
CHEMBL4260657
72
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [21, 23], [23, 24], [24, 25], [25, 26], [27, 28], [29, 30], [12, 32], [33, 9], [31, 26], [20, 15]], [[0, 1], [1, 2], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20], [21, 2...
[N-]=[N+]=NCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
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CHEMBL4260657
91
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [13, 15], [16, 17], [18, 19], [20, 21], [16, 23], [23, 24], [25, 9], [24, 12], [22, 17]], [[0, 1], [1, 2], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [24, 25]], []], 'node_types': ['N-', 'N+', 'N'...
[N-]=[N+]=NCCOCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
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CHEMBL4260657
90
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 18], [19, 20], [21, 22], [23, 24], [19, 26], [26, 27], [28, 12], [27, 15], [25, 20]], [[0, 1], [1, 2], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [27, 28]], []],...
[N-]=[N+]=NCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
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CHEMBL4260657
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[]
{'adjacency_lists': [[[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]], [[0, 1], [1, 2], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [21, 22]], []], 'node_types': ['N-', 'N+', 'N', 'C', 'C', 'O', 'C', 'C', 'C',...
COc1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1
0
CHEMBL4260657
57
7.244125
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B
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[]
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[N-]=[N+]=NCCOCCOc1cccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)c1
1
CHEMBL4260657
86
7.065502
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [21, 22], [22, 24], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [33, 9], [32, 27], [21, 16]], [[0, 1], [1, 2], [9, 10], [11, 12], [16, 17], [18, 19], [20, 21], [22, 2...
[N-]=[N+]=NCCOCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
1
CHEMBL4260657
85
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B
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[]
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Cc1ccc2oc(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)cc(=O)c2c1
1
CHEMBL4260657
84
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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], [10, 23], [25, 26], [26, 28], [29, 1], [28, 4], [24, 7]], [[1, 2], [3, 4], [7, 8], [9, 10], [20, 21], [21, 22], [23, 24], [6, 25], [26, 27], [28, 29]]...
[N-]=[N+]=NCCOCCOCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1
1
CHEMBL4260657
85
7.070581
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [18, 20], [21, 22], [22, 23], [24, 25], [26, 27], [15, 28], [29, 12], [27, 16], [26, 20]], [[0, 1], [1, 2], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 24], [25, 26], [28, ...
[N-]=[N+]=NCCOCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1
1
CHEMBL4260657
74
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B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [24, 26], [26, 27], [27, 28], [28, 29], [30, 31], [32, 33], [15, 35], [36, 12], [34, 29], [23, 18]], [[0, 1], [1, 2], [12, 13], [14, 15], [18, ...
[N-]=[N+]=NCCOCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1
1
CHEMBL4260657
90
7.045757
=
B
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[]
{'adjacency_lists': [[[2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 17], [18, 19], [19, 20], [21, 22], [23, 24], [12, 25], [26, 9], [24, 13], [23, 17]], [[0, 1], [1, 2], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 21], [22, 23], [25, 26]], []], 'node_types': ['N-',...
CN1C(C(=O)Nc2ccccn2)C(=O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O
0
CHEMBL763161
4
8.39794
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [23, 24], [15, 25], [25, 1], [11, 6], [23, 14], [22, 16]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 20], [21, 22], [25, 26], [25, 27]], []], 'n...
CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
100
7
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [11, 13], [14, 15], [4, 16], [17, 18], [18, 19], [20, 21], [22, 23], [23, 1], [14, 8], [22, 16]], [[2, 3], [5, 6], [8, 9], [10, 11], [13, 14], [16, 17], [18, 20], [21, 22], [23, 24], [23, 25]], []], 'node_types': ['C', 'N', 'C', 'O...
CN1C(C(=O)Nc2ccccc2)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
-18
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [19, 20], [20, 1], [11, 6], [19, 14]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [20, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C...
Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ncc(C)s1)N(C)S2(=O)=O
0
CHEMBL763161
50
7.30103
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [7, 9], [9, 10], [10, 12], [12, 13], [14, 15], [16, 17], [16, 18], [9, 19], [19, 20], [19, 21], [6, 1], [18, 13], [21, 4]], [[1, 2], [3, 4], [5, 6], [7, 8], [10, 11], [13, 14], [15, 16], [21, 22], [21, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
O=C(Nc1ccc(Cl)cc1Cl)c1c(=O)n(Cc2ccccc2)c(O)c2ccc(Cl)cc12
1
CHEMBL763161
96
7.017729
=
B
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[13.335071229108927, -0.6774992651381531, 13.335071229108927, 0.08933947032627265, 0.3835831955524509, 473.7430000000001, 458.6230000000003, 472.01482538, 156, 0, 0.2666608375823317, -0.4939207816388854, 0.4939207816388854, 0.2666608375823317, 0.9032258064516129, 1.5806451612903225, 2.2903225806451615, 1.88821892668293...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [6, 8], [9, 10], [1, 11], [11, 12], [12, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 22], [22, 23], [24, 25], [26, 27], [27, 28], [29, 30], [9, 3], [21, 16], [30, 24]], [[0, 1], [3, 4], [5, 6], [8, 9], [12, 13], [16, 17], [18, 19], [20, 21], [22, 24], [25, 26]...
O=C(Nc1cccc(Cl)c1)C1CSc2ccccc2C1=O
1
CHEMBL763161
81
7.091515
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [1, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [9, 3], [19, 10], [18, 13]], [[0, 1], [3, 4], [5, 6], [7, 9], [13, 14], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C', 'C', 'S', ...
Cc1cnc(NC(=O)C2C(=O)c3sc4cc(Cl)ccc4c3S(=O)(=O)N2C)s1
1
CHEMBL763161
75
7.124939
=
B
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[]
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Cc1ccc2c(=O)n(C)c(O)c(C(=O)Nc3ncc(C)s3)c2c1
0
CHEMBL763161
-10
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [7, 8], [7, 9], [9, 10], [11, 12], [12, 14], [14, 15], [16, 17], [18, 19], [18, 20], [11, 21], [22, 1], [21, 4], [20, 15]], [[1, 2], [3, 4], [5, 6], [9, 11], [12, 13], [15, 16], [17, 18], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'N', 'C', 'C...
Cc1cnc(NC(=O)C2C(=O)c3ccc(F)cc3S(=O)(=O)N2C)s1
1
CHEMBL763161
72
7.142668
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [12, 13], [14, 15], [14, 16], [17, 18], [18, 21], [21, 22], [4, 23], [23, 1], [21, 8], [17, 11]], [[1, 2], [3, 4], [6, 7], [9, 10], [11, 12], [13, 14], [16, 17], [18, 19], [18, 20]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O'...
COc1ccc2c(c1)c1c(n2C)C(=O)C(C(=O)Nc2ccccn2)N(C)S1(=O)=O
0
CHEMBL763161
7
8.154902
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [9, 10], [10, 11], [9, 12], [12, 14], [14, 15], [15, 17], [17, 18], [19, 20], [21, 22], [14, 24], [24, 25], [24, 26], [7, 2], [26, 8], [10, 5], [23, 18]], [[2, 3], [4, 5], [6, 7], [8, 9], [12, 13], [15, 16], [18, 19], [20, 21], [22, 23], [26, 27], [26, 28]],...
COc1ccc2c(c1)c1c(n2C)C(=O)C(C(=O)Nc2ccccc2)N(C)S1(=O)=O
0
CHEMBL763161
35
7.455932
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [9, 10], [10, 11], [9, 12], [12, 14], [14, 15], [15, 17], [17, 18], [19, 20], [21, 22], [14, 24], [24, 25], [24, 26], [7, 2], [26, 8], [10, 5], [23, 18]], [[2, 3], [4, 5], [6, 7], [8, 9], [12, 13], [15, 16], [18, 19], [20, 21], [22, 23], [26, 27], [26, 28]],...
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc21
1
CHEMBL763161
92
7.036212
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [6, 8], [9, 10], [1, 11], [11, 12], [12, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 22], [22, 25], [26, 27], [28, 29], [28, 30], [9, 3], [31, 11], [21, 16], [31, 25]], [[0, 1], [3, 4], [5, 6], [8, 9], [12, 13], [16, 17], [18, 19], [20, 21], [22, 23], [22, 24]...
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)N(C2CC2)S(=O)(=O)c2ccc(Cl)cc21
1
CHEMBL763161
100
7
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [6, 8], [9, 10], [1, 11], [11, 12], [12, 14], [14, 15], [15, 16], [16, 17], [14, 18], [18, 21], [22, 23], [24, 25], [24, 26], [9, 3], [27, 11], [17, 15], [27, 21]], [[0, 1], [3, 4], [5, 6], [8, 9], [12, 13], [18, 19], [18, 20], [21, 22], [23, 24], [26, 27]], []], 'n...
Cn1c(O)c(C(=O)Nc2ccccc2)c2cc(Cl)ccc2c1=O
0
CHEMBL763161
11
7.958607
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [4, 14], [15, 16], [16, 17], [18, 19], [20, 21], [21, 1], [13, 8], [20, 14]], [[2, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C', 'O', 'N', 'C', 'C...
CN1C(C(=O)Nc2ccccc2)C(=O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O
0
CHEMBL763161
-8
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [23, 24], [15, 25], [25, 1], [11, 6], [23, 14], [22, 16]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 20], [21, 22], [25, 26], [25, 27]], []], 'n...
Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ccccn1)N(C)S2(=O)=O
0
CHEMBL763161
29
7.537602
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [7, 9], [9, 10], [10, 12], [12, 13], [14, 15], [16, 17], [9, 19], [19, 20], [19, 21], [6, 1], [18, 13], [21, 4]], [[1, 2], [3, 4], [5, 6], [7, 8], [10, 11], [13, 14], [15, 16], [17, 18], [21, 22], [21, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
CC1(C)Sc2ccccc2C(=O)C1C(=O)Nc1cccc(Cl)c1
0
CHEMBL763161
33
7.481486
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [20, 21], [12, 1], [22, 16], [9, 4]], [[4, 5], [6, 7], [8, 9], [10, 11], [13, 14], [16, 17], [18, 19], [20, 22]], []], 'node_types': ['C', 'C', 'C', 'S', 'C', 'C', 'C', 'C', 'C', 'C...
CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
100
7
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [13, 14], [4, 15], [16, 17], [17, 18], [19, 20], [21, 22], [22, 1], [13, 8], [21, 15]], [[2, 3], [5, 6], [8, 9], [10, 11], [12, 13], [15, 16], [17, 19], [20, 21], [22, 23], [22, 24]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C...
Cc1cnc(NC(=O)C2C(=O)N(C)S(=O)(=O)c3ccc(Cl)cc32)s1
1
CHEMBL763161
73
7.136677
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [11, 13], [13, 16], [17, 18], [19, 20], [19, 21], [4, 23], [23, 1], [22, 8], [22, 16]], [[1, 2], [3, 4], [6, 7], [9, 10], [13, 14], [13, 15], [16, 17], [18, 19], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O'...
CN1C(C(=O)Nc2nc(C(F)(F)F)cs2)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
-52
null
=
B
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CN1C(C(=O)Nc2ccccn2)C(=O)c2cc(F)ccc2S1(=O)=O
1
CHEMBL763161
58
7.236572
=
B
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[]
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CCn1c2c(c3ccccc31)S(=O)(=O)N(C)C(C(=O)Nc1ccccc1)C2=O
0
CHEMBL763161
9
8.045757
=
B
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[]
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O=C(Nc1cccc(Cl)c1)C1C[S+]([O-])c2ccc(Cl)cc2C1=O
0
CHEMBL763161
-40
null
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2c(ccc(Cl)c2Cl)S1(=O)=O
1
CHEMBL763161
68
7.167491
=
B
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[]
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COc1ccc2c(c1)C(=O)C(C(=O)Nc1ncc(C)s1)N(C)S2(=O)=O
0
CHEMBL763161
40
7.39794
=
B
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[]
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COc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ccccn1)C2=O
1
CHEMBL763161
51
7.29243
=
B
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[]
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O=C(Nc1ccccn1)C1CSc2ccccc2C1=O
1
CHEMBL763161
63
7.200659
=
B
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[]
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Cc1cnc(NC(=O)C2CSc3ccc(Cl)cc3C2=O)s1
0
CHEMBL763161
-7
null
=
B
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[]
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Cc1cc2c(s1)S(=O)(=O)N(C)C(C(=O)Nc1ccccc1F)C2=O
1
CHEMBL763161
70
7.154902
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 9], [9, 10], [9, 11], [11, 12], [12, 14], [14, 15], [16, 17], [18, 19], [20, 21], [11, 22], [5, 1], [20, 15], [22, 3]], [[1, 2], [3, 4], [6, 7], [6, 8], [12, 13], [15, 16], [17, 18], [19, 20], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'S', 'S', 'O'...
Cc1ccc2c(c1)S(=O)(=O)N(C)C(=O)C2C(=O)Nc1ccccc1Cl
0
CHEMBL763161
-2
null
=
B
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[]
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