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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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COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
1
CHEMBL1243966
4,600
5.337242
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B
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Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
173
6.761954
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B
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Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
1
CHEMBL1243966
235
6.628932
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B
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Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1
1
CHEMBL1243966
320
6.49485
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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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[]
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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
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B
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[]
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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
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1
1
CHEMBL1243966
432
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
1
CHEMBL1243966
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1
1
CHEMBL1243966
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1
1
CHEMBL1243966
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCCCC1
0
CHEMBL1243966
100,000
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
0
CHEMBL1243966
5,690
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Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
2,820
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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
0
CHEMBL1243966
100,000
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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F
1
CHEMBL1243966
3,210
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CC(C)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
660
6.180456
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C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
3,620
5.441291
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C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
3,530
5.452225
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1
1
CHEMBL1243966
1,350
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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
0
CHEMBL1243966
50,000
4.30103
>
B
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CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
240
6.619789
=
B
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[]
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Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
1
CHEMBL1243966
1,400
5.853872
=
B
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[]
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CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
240
6.619789
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [5, 16], [17, 18], [17, 19], [20, 21], [22, 3], [15, 6], [22, 16], [14, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C'...
COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
130
6.886057
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [8, 13], [14, 15], [16, 17], [17, 18], [5, 20], [21, 22], [22, 23], [21, 2], [19, 6], [12, 9], [19, 13]], [[2, 3], [4, 5], [6, 7], [13, 14], [15, 16], [17, 19], [20, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C',...
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
1
CHEMBL1243966
2,200
5.657577
=
B
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[]
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Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1
0
CHEMBL1243966
15,000
4.823909
=
B
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[]
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Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
1
CHEMBL1243966
670
6.173925
=
B
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[]
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CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
0
CHEMBL1243966
8,600
5.065502
=
B
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[]
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Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
16,000
4.79588
=
B
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[]
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Nc1ncnc2[nH]nc(-c3ccccc3)c12
0
CHEMBL1243966
100,000
4
=
B
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[]
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Cc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
0
CHEMBL1243966
50,000
4.30103
=
B
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[]
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Cc1cccc(-c2[nH]nc3ncnc(N)c23)c1
0
CHEMBL1243966
23,000
4.638272
=
B
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Cc1ccccc1-c1[nH]nc2ncnc(N)c12
0
CHEMBL1243966
100,000
4
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B
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Cc1cccc(-c2[nH]nc3ncnc(N)c23)c1C
0
CHEMBL1243966
50,000
4.30103
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B
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CC(C)(C)c1ccc(-c2[nH]nc3ncnc(N)c23)cc1
0
CHEMBL1243966
100,000
4
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B
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CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21
1
CHEMBL1243966
380
6.420216
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B
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Nc1ncnc2[nH]nc(-c3cccc(O)c3)c12
0
CHEMBL1243966
25,000
4.60206
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B
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[]
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CC(C)n1cc(-c2cccc(O)c2)c2c(N)ncnc21
0
CHEMBL1243966
50,000
4.30103
=
B
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CNc1ncnc2c1c(-c1cccc(O)c1)nn2C(C)C
0
CHEMBL1243966
100,000
4
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B
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Cc1cc(O)ccc1-c1nn(C(C)C)c2ncnc(N)c12
0
CHEMBL1243966
8,600
5.065502
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B
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Cc1ccc(-c2[nH]nc3ncnc(N)c23)cc1OCc1ccccc1
0
CHEMBL1243966
100,000
4
=
B
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[]
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Cc1ccc(-c2[nH]nc3ncnc(N)c23)cc1O
0
CHEMBL1243966
5,870
5.231362
=
B
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Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
3,130
5.504456
=
B
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[]
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Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
1,720
5.764472
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B
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CCC(C)n1nc(-c2ccc(C)c(O)c2)c2c(N)ncnc21
0
CHEMBL1243966
5,290
5.276544
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B
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CC(C)n1nc(-c2cccc(O)c2F)c2c(N)ncnc21
0
CHEMBL1243966
5,810
5.235824
=
B
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[]
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Nc1ncnc2c1c(-c1cccc(O)c1F)nn2C1CCCC1
0
CHEMBL1243966
5,610
5.251037
=
B
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[]
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CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
1
CHEMBL1243966
350
6.455932
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [11, 12], [5, 14], [15, 16], [15, 17], [18, 19], [20, 3], [13, 6], [20, 14]], [[4, 5], [6, 7], [8, 10], [11, 13], [14, 15], [17, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'F', 'C...
Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2C1CCCC1
1
CHEMBL1243966
343
6.464706
=
B
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[]
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COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1
0
CHEMBL1243966
50,300
4.298432
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [6, 7], [7, 8], [9, 10], [10, 11], [11, 12], [11, 13], [10, 14], [15, 16], [17, 18], [18, 19], [21, 2], [20, 8], [20, 14]], [[2, 3], [4, 6], [8, 9], [14, 15], [16, 17], [18, 20], [7, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'Br', 'C', 'C', 'C', 'N', 'N', '...
COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
3,800
5.420216
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [12, 13], [8, 14], [15, 16], [17, 18], [18, 19], [5, 21], [22, 23], [23, 24], [22, 2], [20, 6], [20, 14]], [[2, 3], [4, 5], [6, 7], [14, 15], [16, 17], [18, 20], [21, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C'...
COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
232
6.634512
=
B
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[]
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CCOc1ccc(-c2[nH]nc3ncnc(N)c23)cc1OC
1
CHEMBL1243966
4,820
5.316953
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [14, 16], [6, 17], [18, 19], [19, 20], [18, 3], [16, 10]], [[3, 4], [5, 6], [9, 10], [11, 12], [13, 14], [17, 18], [16, 7]], []], 'node_types': ['C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'C', 'N', 'C', 'N...
CCOc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
1,670
5.777284
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [10, 12], [9, 13], [14, 15], [16, 17], [17, 18], [6, 20], [21, 22], [22, 23], [21, 3], [19, 7], [19, 13]], [[3, 4], [5, 6], [7, 8], [13, 14], [15, 16], [17, 19], [20, 21]], []], 'node_types': ['C', 'C', 'O', 'C', 'C', 'C', 'C', 'C'...
C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21
1
CHEMBL1243966
2,450
5.610834
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [9, 13], [13, 14], [14, 15], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17]], [[0, 1], [4, 5], [6, 7], [8, 9], [13, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C'...
CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
294
6.531653
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [9, 15], [16, 17], [18, 19], [19, 20], [6, 22], [23, 24], [24, 25], [23, 3], [21, 7], [14, 10], [21, 15]], [[3, 4], [5, 6], [7, 8], [15, 16], [17, 18], [19, 21], [22, 23]], []], 'node_types': ['C', 'C'...
CCOc1ccc(-c2nn(C3CCCCC3)c3ncnc(N)c23)cc1OC
0
CHEMBL1243966
9,860
5.006123
=
B
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[]
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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc(OC)c1OC
0
CHEMBL1243966
100,000
4
=
B
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COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC
0
CHEMBL1243966
100,000
4
=
B
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[]
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CCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1OC
1
CHEMBL1243966
492
6.308035
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B
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[]
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CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC
0
CHEMBL1243966
100,000
4
=
B
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[]
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COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1
1
CHEMBL1243966
1,610
5.793174
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B
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[]
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COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
1
CHEMBL1243966
1,500
5.823909
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [9, 11], [8, 12], [13, 14], [15, 16], [16, 17], [5, 19], [20, 2], [18, 6], [18, 12]], [[2, 3], [4, 5], [6, 7], [12, 13], [14, 15], [16, 18], [19, 20]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'N',...
Nc1ncnc2[nH]nc(-c3ccccc3O)c12
0
CHEMBL1243966
100,000
4
=
B
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[]
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CC(C)n1nc(-c2ccc(N)c(O)c2)c2c(N)ncnc21
0
CHEMBL1243966
14,200
4.847712
=
B
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[]
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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
1
CHEMBL1243966
3,500
5.455932
=
B
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[]
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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
5,230
5.281498
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [7, 13], [14, 15], [16, 17], [17, 18], [4, 20], [21, 22], [21, 1], [19, 5], [12, 8], [19, 13]], [[1, 2], [3, 4], [5, 6], [13, 14], [15, 16], [17, 19], [20, 21]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'C', 'N', 'N',...
COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N
1
CHEMBL1243966
2,880
5.540608
=
B
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[]
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Nc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1cccc(-c2[nH]nc3ncnc(N)c23)c1
0
CHEMBL1243966
100,000
4
=
B
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Nc1ncnc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c12
0
CHEMBL1243966
100,000
4
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B
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Nc1ncnc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c12
0
CHEMBL1243966
100,000
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CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21
0
CHEMBL1243966
6,100
5.21467
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B
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[]
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CC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
0
CHEMBL1243966
7,200
5.142668
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B
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CC(C)n1nc(-c2ccc(CC#N)cc2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
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B
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[]
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CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
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B
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[]
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CC(C)n1nc(-c2ccc(C#N)c(F)c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
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B
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[]
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CC(C)n1nc(-c2ccc(C#N)nc2)c2c(N)ncnc21
0
CHEMBL1243966
6,100
5.21467
=
B
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[]
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CC(C)n1nc(-c2cccnc2)c2c(N)ncnc21
0
CHEMBL1243966
50,000
4.30103
=
B
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[]
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CC(C)n1nc(-c2cncnc2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[]
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CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
1
CHEMBL1243966
3,300
5.481486
=
B
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[]
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CC(C)n1nc(-c2ccc(C=O)c(F)c2)c2c(N)ncnc21
0
CHEMBL1243966
5,900
5.229148
=
B
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[]
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CC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21
0
CHEMBL1243966
7,200
5.142668
=
B
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[]
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CC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21
0
CHEMBL1243966
7,000
5.154902
=
B
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[]
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CC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
0
CHEMBL1243966
8,000
5.09691
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 3], [4, 5], [6, 7], [7, 8], [9, 10], [10, 11], [11, 12], [11, 13], [10, 14], [15, 16], [17, 18], [18, 19], [21, 3], [20, 8], [20, 14]], [[1, 2], [3, 4], [5, 6], [8, 9], [14, 15], [16, 17], [18, 20], [7, 21]], []], 'node_types': ['C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'C...
Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)sc1C=O
0
CHEMBL1243966
80,000
4.09691
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [7, 9], [6, 10], [11, 12], [13, 14], [14, 15], [3, 17], [17, 18], [18, 19], [16, 4], [16, 10]], [[2, 3], [4, 5], [10, 11], [12, 13], [14, 16], [19, 20], [18, 1]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'N...
CC(C)n1nc(-c2cccc(S(N)(=O)=O)c2)c2c(N)ncnc21
1
CHEMBL1243966
2,100
5.677781
=
B
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[]
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CC(C)n1nc(-c2ccc(S(N)(=O)=O)cc2)c2c(N)ncnc21
1
CHEMBL1243966
5,200
5.283997
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [9, 14], [5, 16], [17, 18], [17, 19], [20, 21], [22, 3], [15, 6], [22, 16]], [[4, 5], [6, 7], [8, 9], [10, 12], [10, 13], [14, 15], [16, 17], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
CC(C)n1nc(-c2cccc(C(=O)N=C3NCCS3)c2)c2c(N)ncnc21
0
CHEMBL1243966
5,800
5.236572
=
B
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[]
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Nc1ncnc2[nH]nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)c12
0
CHEMBL1243966
25,000
4.60206
=
B
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[]
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Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12
0
CHEMBL1243966
100,000
4
=
B
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[]
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