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CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
1
CHEMBL1243966
255
6.59346
=
B
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[9.785494142101285, 0.13546284486016624, 9.785494142101285, 0.13546284486016624, 0.7426537867997828, 348.20400000000006, 334.09200000000004, 347.0381721680001, 108, 0, 0.16371267791381475, -0.5079008479107662, 0.5079008479107662, 0.16371267791381475, 1.2380952380952381, 2.0, 2.6666666666666665, 2.367235194345342, 807.3...
[]
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COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
1
CHEMBL1243966
4,600
5.337242
=
B
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[]
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Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
173
6.761954
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
1
CHEMBL1243966
235
6.628932
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1
1
CHEMBL1243966
320
6.49485
=
B
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[]
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CC(C)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
613
6.21254
=
B
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[]
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C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
0
CHEMBL1243966
6,470
5.189096
=
B
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[13.254124030797913, -0.7018181531872012, 13.254124030797913, 0.09759694927353713, 0.6738770514920663, 302.313, 287.193, 302.12913732000004, 114, 0, 0.16434544330097084, -0.5048594360299252, 0.5048594360299252, 0.16434544330097084, 1.3636363636363635, 2.1363636363636362, 2.8181818181818183, 2.3106177082801898, 846.7104...
[]
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C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
0
CHEMBL1243966
16,300
4.787812
=
B
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[]
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N#CCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
481
6.317855
=
B
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[13.262756338625053, -0.7122867384506095, 13.262756338625053, 0.25032221067439364, 0.7139923488816922, 312.30800000000005, 299.204, 312.11348725600004, 116, 0, 0.16434544330094683, -0.5048594360299329, 0.5048594360299329, 0.16434544330094683, 1.3478260869565217, 2.1739130434782608, 2.9130434782608696, 2.158544181655929...
[]
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N#CCCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
169
6.772113
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1
1
CHEMBL1243966
1,580
5.801343
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CNC1
1
CHEMBL1243966
364
6.438899
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B
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[]
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCC1
1
CHEMBL1243966
1,020
5.9914
=
B
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[]
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CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
1
CHEMBL1243966
1,240
5.906578
=
B
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[13.376548273222156, -0.670066801284334, 13.376548273222156, 0.26351416183757426, 0.7536555699278192, 327.3630000000001, 309.21900000000005, 327.14953841600004, 124, 0, 0.16434544330097073, -0.5048594360299252, 0.5048594360299252, 0.16434544330097073, 1.2916666666666667, 2.125, 2.8333333333333335, 1.9333323649372527, 9...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [11, 13], [13, 14], [7, 16], [17, 18], [17, 19], [20, 21], [4, 23], [23, 1], [22, 5], [15, 8], [22, 16]], [[6, 7], [8, 9], [10, 11], [13, 15], [16, 17], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N',...
Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1
1
CHEMBL1243966
432
6.364516
=
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, 0, 0, 0, 0, 0...
[13.325239733277254, -0.6789786470143608, 13.325239733277254, 0.17555119887461124, 0.6616147856905651, 314.3240000000001, 299.204, 314.12913732000004, 118, 0, 0.16434544330097084, -0.5048594360299252, 0.5048594360299252, 0.16434544330097084, 1.3478260869565217, 2.217391304347826, 2.9565217391304346, 1.965107583291197, ...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [11, 13], [13, 14], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [6, 1], [15, 8], [22, 18], [17, 5]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 15], [7, 16]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'C',...
Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
1
CHEMBL1243966
1,420
5.847712
=
B
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[13.325239733277254, -0.6789786470143608, 13.325239733277254, 0.17555119887461124, 0.6616147856905651, 314.3240000000001, 299.204, 314.12913732000004, 118, 0, 0.16434544330097084, -0.5048594360299252, 0.5048594360299252, 0.16434544330097084, 1.3478260869565217, 2.217391304347826, 2.9565217391304346, 1.965107583291197, ...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [11, 13], [13, 14], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [6, 1], [15, 8], [22, 18], [17, 5]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 15], [7, 16]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'C',...
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