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alxfgh
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FS-Mol

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Nc1ncnc2[nH]nc(-c3cccc(Oc4ccccc4)c3)c12
0
CHEMBL1243966
100,000
4
=
B
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[]
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Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1ncnc2[nH]nc(-c3cccc(OCc4ccccc4)c3)c12
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CCc1ccccc1
0
CHEMBL1243966
50,000
4.30103
=
B
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[]
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NC(=O)Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CC1
0
CHEMBL1243966
100,000
4
=
B
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[]
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CC(C)CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1
1
CHEMBL1243966
941
6.02641
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCNC1
1
CHEMBL1243966
864
6.063486
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@H]1CCOC1
1
CHEMBL1243966
550
6.259637
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCOC1
1
CHEMBL1243966
809
6.092051
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
0
CHEMBL1243966
6,980
5.156145
=
B
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[]
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNC1
1
CHEMBL1243966
962
6.016825
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCNC1
0
CHEMBL1243966
100,000
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNCC1
1
CHEMBL1243966
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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCC1CCCNC1
1
CHEMBL1243966
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CC(C)n1nc(-c2ccc(C#N)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
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CC(C)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
1
CHEMBL1243966
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COc1cc(F)c(-c2nn(C(C)C)c3ncnc(N)c23)cc1F
1
CHEMBL1243966
1,280
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CC(C)n1nc(-c2cc(F)c(O)cc2F)c2c(N)ncnc21
1
CHEMBL1243966
2,530
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COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
0
CHEMBL1243966
100,000
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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1O
1
CHEMBL1243966
2,100
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COc1ccc(-c2[nH]nc3ncnc(N)c23)cc1O
1
CHEMBL1243966
1,360
5.866461
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COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
216
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CCn1nc(-c2ccc(OC)c(O)c2)c2c(N)ncnc21
1
CHEMBL1243966
809
6.092051
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COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
697
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COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
261
6.583359
=
B
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[]
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COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
949
6.022734
=
B
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[]
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COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
2,670
5.573489
=
B
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[]
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COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
2,270
5.643974
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B
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[]
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CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
1
CHEMBL1243966
3,180
5.497573
=
B
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[]
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COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
230
6.638272
=
B
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[]
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COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1OC
1
CHEMBL1243966
525
6.279841
=
B
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[]
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COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC
0
CHEMBL1243966
5,400
5.267606
=
B
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[]
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CCOc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1
0
CHEMBL1243966
5,300
5.275724
=
B
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[]
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CC(C)n1nc(-c2ccc3cc(O)ccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
3,200
5.49485
=
B
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[]
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CC(C)n1nc(-c2cc3ccccc3nc2Cl)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[]
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CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
16,000
4.79588
=
B
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[]
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Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2C1CCCC1
1
CHEMBL1243966
2,700
5.568636
=
B
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[]
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Cn1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
1,400
5.853872
=
B
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[6.003551114890401, 0.43924408961115335, 6.003551114890401, 0.43924408961115335, 0.5757551934279836, 276.303, 264.207, 276.112344384, 102, 0, 0.16319966700890165, -0.3829645587728139, 0.3829645587728139, 0.16319966700890165, 1.0952380952380953, 2.0, 2.9047619047619047, 2.040660738534338, 972.3977586380331, 14.396976746...
[]
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Cn1nc(-c2cccc(-c3ccccc3)c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[6.0524257195225815, 0.4474205299403715, 6.0524257195225815, 0.4474205299403715, 0.6166116842505, 301.353, 286.233, 301.13274548000004, 112, 0, 0.16319966693728197, -0.38296455877292235, 0.38296455877292235, 0.16319966693728197, 0.8695652173913043, 1.608695652173913, 2.4347826086956523, 1.9269231757586773, 988.90325286...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [12, 13], [3, 16], [17, 18], [17, 19], [20, 21], [22, 1], [15, 4], [22, 16], [14, 9]], [[2, 3], [4, 5], [6, 7], [9, 10], [11, 12], [13, 14], [8, 15], [16, 17], [19, 20], [21, 22]], []], 'node_types': ['C', 'N', 'N', 'C', 'C', 'C', 'C', 'C',...
Nc1ncnc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c12
0
CHEMBL1243966
100,000
4
=
B
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[5.948659125700071, 0.43137583749957487, 5.948659125700071, 0.43137583749957487, 0.592646114514844, 287.326, 274.222, 287.117095416, 106, 0, 0.16085965956887052, -0.38296466376171723, 0.38296466376171723, 0.16085965956887052, 0.7727272727272727, 1.4545454545454546, 2.227272727272727, 1.79908886676108, 926.3507172516433...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [12, 19], [8, 21], [21, 1], [20, 9], [18, 13]], [[1, 2], [3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 5]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'C', 'N', 'N', 'C', 'C'...
Nc1ncnc2[nH]nc(C3CCc4ccccc4C3)c12
0
CHEMBL1243966
100,000
4
=
B
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[5.991656431090955, 0.38143518518518504, 5.991656431090955, 0.38143518518518504, 0.7065408147541589, 265.32, 250.19999999999996, 265.13274548, 100, 0, 0.16049186496764928, -0.3829750194748396, 0.3829750194748396, 0.16049186496764928, 1.15, 2.0, 2.9, 1.7818563290925793, 776.7848505448312, 13.526733258565956, 11.00441301...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [8, 19], [19, 1], [18, 9], [17, 12]], [[1, 2], [3, 4], [7, 8], [12, 13], [14, 15], [16, 17], [19, 5]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2[nH]nc(-c3ccc4ccccc4c3)c12
0
CHEMBL1243966
100,000
4
=
B
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[5.940341238347191, 0.4369524229444868, 5.940341238347191, 0.4369524229444868, 0.5517739573935416, 261.288, 250.19999999999996, 261.101445352, 96, 0, 0.16085966261069107, -0.3829646637522142, 0.3829646637522142, 0.16085966261069107, 0.95, 1.8, 2.7, 2.0105198803587205, 925.7606548406226, 13.526733258565956, 10.537793209...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [8, 19], [19, 1], [18, 9], [17, 12]], [[1, 2], [3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 5]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C'...
C=CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
50,000
4.30103
=
B
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[6.086227009322247, 0.43839894599815254, 6.086227009322247, 0.43839894599815254, 0.5886481848819048, 301.353, 286.233, 301.13274548000004, 112, 0, 0.1637674355433619, -0.3829645562219607, 0.3829645562219607, 0.1637674355433619, 1.0869565217391304, 1.9130434782608696, 2.739130434782609, 2.0105535581337213, 1032.13434593...
[]
{'adjacency_lists': [[[1, 2], [2, 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]], [[0, 1], [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'...
CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
32,000
4.49485
=
B
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[6.1160479654824895, 0.1953763017552701, 6.1160479654824895, 0.1953763017552701, 0.6110789543387001, 303.369, 286.233, 303.14839554400004, 114, 0, 0.16371265585701736, -0.3829645563054304, 0.3829645563054304, 0.16371265585701736, 1.0, 1.7826086956521738, 2.5652173913043477, 2.033940024323354, 1016.4600474567438, 15.974...
[]
{'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'...
CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
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...
[6.159179106827917, -0.2002562830687833, 6.159179106827917, 0.2002562830687833, 0.576208338553045, 317.3960000000001, 298.24399999999997, 317.16404560800004, 120, 0, 0.16397035984965322, -0.3829645550571171, 0.3829645550571171, 0.16397035984965322, 0.9583333333333334, 1.7083333333333333, 2.4583333333333335, 2.048159158...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [6, 17], [18, 19], [18, 20], [21, 22], [23, 4], [16, 7], [23, 17], [15, 10]], [[5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'N...
Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C1CCCC1
0
CHEMBL1243966
50,000
4.30103
=
B
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[6.2145811287477954, 0.40833926471823245, 6.2145811287477954, 0.40833926471823245, 0.5935855660347037, 329.4070000000002, 310.25500000000005, 329.164045608, 124, 0, 0.16373249021855146, -0.3829645562961437, 0.3829645562961437, 0.16373249021855146, 0.96, 1.76, 2.6, 1.7640422306078822, 1076.0348074430922, 16.802754140504...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [6, 1], [17, 8], [24, 20], [19, 5], [16, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [7, 18]], []], 'node_types': ['N', 'C',...
Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2Cc1ccccc1
0
CHEMBL1243966
50,000
4.30103
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [18, 19], [19, 20], [20, 21], [22, 23], [24, 25], [6, 1], [17, 8], [26, 21], [19, 5], [16, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [7, 18], [21, 22], [23, 24], [25, 26]], []], 'nod...
Nc1ncnc2c1c(-c1ccc3ncccc3c1)nn2C1CCCC1
1
CHEMBL1243966
2,700
5.568636
=
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...
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [6, 1], [17, 8], [24, 20], [19, 5], [16, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [7, 18]], []], 'node_types': ['N', 'C',...
Cc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2n1
1
CHEMBL1243966
1,600
5.79588
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.123564545423312, 0.18085431420297926, 6.123564545423312, 0.18085431420297926, 0.6112746313024789, 318.38400000000007, 300.24000000000007, 318.159294576, 120, 0, 0.1637126559172901, -0.38296455630533915, 0.38296455630533915, 0.1637126559172901, 1.0833333333333333, 1.9166666666666667, 2.7083333333333335, 2.00770422295...
[]
{'adjacency_lists': [[[0, 1], [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], [23, 1], [22, 4], [19, 7], [19, 13]], [[1, 2], [3, 4], [5, 6], [7, 8], [13, 14], [15, 16], [17, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C',...
CC(C)n1nc(-c2ccc3nc(Cl)ccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
5,500
5.259637
=
B
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[]
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CC(C)n1nc(-c2ccc3nccnc3c2)c2c(N)ncnc21
1
CHEMBL1243966
975
6.010995
=
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'...
CC(C)n1nc(-c2cnc3nccnc3c2)c2c(N)ncnc21
0
CHEMBL1243966
6,500
5.187087
=
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'...
CC(C)n1nc(-c2ccc3[nH]cnc(=O)c3c2)c2c(N)ncnc21
1
CHEMBL1243966
467
6.330683
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [13, 15], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17], [15, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C'...
CC(C)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
15,000
4.823909
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 13], [14, 15], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17], [15, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C'...
Nc1ncnc2c1c(-c1ccc3[nH]c(=O)ccc3c1)nn2C1CCCC1
0
CHEMBL1243966
100,000
4
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [13, 15], [16, 17], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [6, 1], [18, 8], [25, 21], [20, 5], [17, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [17, 18], [7, 19]], []], 'node_types': ...
CC(C)n1nc(-c2ccc3nc(N)ccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
500
6.30103
=
B
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[6.107035619803478, 0.1643253885831446, 6.107035619803478, 0.1643253885831446, 0.5878286592395793, 319.372, 302.236, 319.15454354400003, 120, 0, 0.16371265591729026, -0.3836804075312731, 0.3836804075312731, 0.16371265591729026, 1.0416666666666667, 1.875, 2.6666666666666665, 2.007704222959903, 1065.357060895304, 16.8445...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [11, 13], [14, 15], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17], [15, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C'...
CC(C)n1nc(-c2ccc3nc(NN)ccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
4,600
5.337242
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [11, 14], [15, 16], [5, 18], [19, 20], [19, 21], [22, 23], [24, 3], [17, 6], [24, 18], [16, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [14, 15], [16, 17], [18, 19], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'C', 'N'...
CC(C)n1nc(-c2ccc3nccc(NC(=O)OC(C)(C)C)c3c2)c2c(N)ncnc21
0
CHEMBL1243966
8,900
5.05061
=
B
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[12.321965872564718, -0.5990093825412497, 12.321965872564718, 0.09450842272791138, 0.4994251874193316, 419.4890000000002, 394.28900000000016, 419.2069730400001, 160, 0, 0.41166154324714704, -0.44358658904466547, 0.44358658904466547, 0.41166154324714704, 1.1612903225806452, 1.935483870967742, 2.6451612903225805, 1.84553...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [15, 17], [17, 18], [18, 19], [18, 20], [18, 21], [13, 22], [5, 24], [25, 26], [25, 27], [28, 29], [30, 3], [23, 6], [30, 24], [22, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [22, 23], [24, 25],...
CC(C)n1nc(-c2ccc3nccc(N)c3c2)c2c(N)ncnc21
0
CHEMBL1243966
12,000
4.920819
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [13, 15], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17], [15, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C'...
Cn1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
0
CHEMBL1243966
8,100
5.091515
=
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...
[11.962983906525572, -0.10411239187032795, 11.962983906525572, 0.10411239187032795, 0.5732695109250916, 293.286, 282.198, 293.09127459200005, 108, 0, 0.19218009709893433, -0.4640831749772607, 0.4640831749772607, 0.19218009709893433, 1.2272727272727273, 2.090909090909091, 2.9545454545454546, 2.0754280269140986, 1080.371...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [11, 13], [3, 15], [16, 17], [16, 18], [19, 20], [21, 1], [14, 4], [21, 15], [13, 7]], [[2, 3], [4, 5], [6, 7], [9, 10], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C'...
CC(C)n1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
0
CHEMBL1243966
25,000
4.60206
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.07121435920047, -0.10192617787855851, 12.07121435920047, 0.10192617787855851, 0.6091158648192193, 321.34000000000003, 306.21999999999997, 321.12257472000005, 120, 0, 0.19218009709895803, -0.4640831749772607, 0.4640831749772607, 0.19218009709895803, 1.2083333333333333, 2.0416666666666665, 2.8333333333333335, 2.06638...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [13, 15], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17], [15, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C'...
Nc1ncnc2c1c(-c1ccc3occc(=O)c3c1)nn2C1CCCC1
1
CHEMBL1243966
1,100
5.958607
=
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...
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [15, 17], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [6, 1], [18, 8], [25, 21], [20, 5], [17, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [17, 18], [7, 19]], []], 'node_types': ...
CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21
0
CHEMBL1243966
100,000
4
=
B
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[6.106047965482489, 0.18537630175526987, 6.106047965482489, 0.18537630175526987, 0.6146133900580989, 304.357, 288.229, 304.143644512, 114, 0, 0.16371265585718042, -0.3829645563054303, 0.3829645563054303, 0.16371265585718042, 1.0869565217391304, 1.9565217391304348, 2.782608695652174, 2.033940024323354, 1018.131694651559...
[]
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CC(C)n1nc(-c2ccc3ccncc3c2)c2c(N)ncnc21
1
CHEMBL1243966
1,300
5.886057
=
B
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[6.103702286470144, 0.18303062274292414, 6.103702286470144, 0.18303062274292414, 0.6146133900580989, 304.357, 288.229, 304.143644512, 114, 0, 0.16371265588698372, -0.38296455630538506, 0.38296455630538506, 0.16371265588698372, 1.0869565217391304, 1.9565217391304348, 2.782608695652174, 2.033940024323354, 1018.1316946515...
[]
{'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'...
Cc1ccc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2n1
1
CHEMBL1243966
476
6.322393
=
B
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[6.124538191819937, 0.17719986142605149, 6.124538191819937, 0.17719986142605149, 0.6112746313024789, 318.38400000000007, 300.24, 318.159294576, 120, 0, 0.16371266387110614, -0.3829645562803737, 0.3829645562803737, 0.16371266387110614, 1.0833333333333333, 1.875, 2.6666666666666665, 2.024159493276714, 1063.9269886206744,...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [10, 11], [11, 12], [11, 13], [10, 14], [15, 16], [17, 18], [18, 19], [21, 22], [23, 1], [22, 4], [20, 8], [20, 14]], [[1, 2], [3, 4], [5, 6], [8, 9], [14, 15], [16, 17], [18, 20], [7, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C'...
Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
1,600
5.79588
=
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...
[5.969315791131267, 0.4233940381708241, 5.969315791131267, 0.4233940381708241, 0.5429791141972599, 265.28000000000003, 254.19199999999998, 265.107593352, 98, 0, 0.1632006837771951, -0.3829645521869464, 0.3829645521869464, 0.1632006837771951, 1.25, 2.15, 3.05, 2.0594711508214187, 934.3567259015828, 13.689869965382487, 1...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [3, 13], [14, 15], [14, 16], [17, 18], [19, 1], [12, 4], [19, 13], [11, 7]], [[2, 3], [4, 5], [6, 7], [9, 10], [11, 12], [13, 14], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'N', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C'...
CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
1,000
6
=
B
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[6.06946696271101, 0.17546196565045769, 6.06946696271101, 0.17546196565045769, 0.5914659946233978, 293.334, 278.214, 293.13889348000004, 110, 0, 0.16371367269413808, -0.3829645497194439, 0.3829645497194439, 0.16371367269413808, 1.2272727272727273, 2.090909090909091, 2.909090909090909, 2.0473288693315874, 980.0609713403...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [14, 6], [21, 15], [13, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'N', 'C'...
CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
1
CHEMBL1243966
3,220
5.492144
=
B
[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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.089875125976317, 0.19587012891576383, 6.089875125976317, 0.19587012891576383, 0.5940561618443512, 292.346, 276.21799999999996, 292.143644512, 110, 0, 0.16371265591718623, -0.3829645563053392, 0.3829645563053392, 0.16371265591718623, 1.1818181818181819, 2.0454545454545454, 2.8636363636363638, 2.0473288693315874, 978....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [14, 6], [21, 15], [13, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCCC1
1
CHEMBL1243966
4,100
5.387216
=
B
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[6.188408289241623, 0.4088330918787264, 6.188408289241623, 0.4088330918787264, 0.5902446710343846, 318.3840000000002, 300.24000000000007, 318.159294576, 120, 0, 0.1637324902787203, -0.38296455629605247, 0.38296455629605247, 0.1637324902787203, 1.125, 2.0, 2.875, 1.773573821605234, 1038.2197527819908, 16.095647359318303...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [6, 1], [16, 8], [23, 19], [18, 5], [15, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [7, 17]], []], 'node_types': ['N', 'C', 'N', 'C',...
CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
1
CHEMBL1243966
854
6.068542
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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...
[6.1160479654824895, 0.1953763017552701, 6.1160479654824895, 0.1953763017552701, 0.6170976986244164, 306.373, 288.229, 306.159294576, 116, 0, 0.1637126559171996, -0.3829645563053392, 0.3829645563053392, 0.1637126559171996, 1.1304347826086956, 1.9565217391304348, 2.739130434782609, 2.0302955254997133, 1024.352339859959,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [13, 14], [5, 16], [17, 18], [17, 19], [20, 21], [22, 3], [15, 6], [22, 16], [13, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [10, 15], [16, 17], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C'...
Cn1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
1
CHEMBL1243966
1,100
5.958607
=
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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0...
[6.2145811287477954, 0.4083392647182328, 6.2145811287477954, 0.4083392647182328, 0.6074168594193614, 332.41100000000006, 312.25100000000003, 332.17494464, 126, 0, 0.1637324902787337, -0.3829645562960524, 0.3829645562960524, 0.1637324902787337, 1.12, 1.96, 2.8, 1.7610113054761247, 1084.1337030141758, 16.965890847321383,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [9, 15], [16, 17], [18, 19], [19, 20], [22, 23], [24, 1], [24, 4], [21, 7], [14, 10], [21, 15]], [[2, 3], [4, 5], [7, 8], [15, 16], [17, 18], [19, 21], [6, 22], [23, 24]], []], 'node_types': ['C', 'N',...
CC(C)n1nc(-c2ccc3[nH]ncc3c2)c2c(N)ncnc21
1
CHEMBL1243966
550
6.259637
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.077529446963971, 0.1835244499034181, 6.077529446963971, 0.1835244499034181, 0.5914659946233978, 293.334, 278.214, 293.13889348000004, 110, 0, 0.16371265594740494, -0.3829645563052935, 0.3829645563052935, 0.16371265594740494, 1.2272727272727273, 2.090909090909091, 2.909090909090909, 2.0473288693315874, 980.0609713403...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [14, 6], [21, 15], [13, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2c1c(-c1ccc3[nH]ncc3c1)nn2C1CCCC1
1
CHEMBL1243966
1,500
5.823909
=
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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.176062610229277, 0.3964874128663807, 6.176062610229277, 0.3964874128663807, 0.5914172603895744, 319.3720000000002, 302.23600000000005, 319.15454354400003, 120, 0, 0.16373249030893902, -0.3829645562960068, 0.3829645562960068, 0.16373249030893902, 1.1666666666666667, 2.0416666666666665, 2.9166666666666665, 1.773573821...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [6, 1], [16, 8], [23, 19], [18, 5], [15, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [7, 17]], []], 'node_types': ['N', 'C', 'N', 'C',...
CC(C)n1nc(-c2ccc3c(N)[nH]nc3c2)c2c(N)ncnc21
1
CHEMBL1243966
658
6.181774
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.0783653523137655, 0.15769368858654564, 6.0783653523137655, 0.15769368858654564, 0.5206753840264887, 308.349, 292.221, 308.14979251200003, 116, 0, 0.16371266390747755, -0.38356244479896134, 0.38356244479896134, 0.16371266390747755, 1.173913043478261, 2.0, 2.782608695652174, 2.0302955254997133, 1026.745624231414, 16.1...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [10, 12], [12, 13], [14, 15], [5, 16], [17, 18], [17, 19], [20, 21], [22, 3], [22, 16], [14, 9]], [[4, 5], [7, 8], [9, 10], [13, 14], [16, 17], [19, 20], [21, 22], [15, 6]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C'...
CC(C)n1nc(-c2ccc3c[nH]nc3c2)c2c(N)ncnc21
1
CHEMBL1243966
1,000
6
=
B
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.074250125976317, 0.18024512891576383, 6.074250125976317, 0.18024512891576383, 0.5914659946233978, 293.334, 278.214, 293.13889348000004, 110, 0, 0.1637126639073154, -0.38296455628031895, 0.38296455628031895, 0.1637126639073154, 1.2272727272727273, 2.090909090909091, 2.909090909090909, 2.0473288693315874, 980.06097134...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [21, 15], [13, 9]], [[4, 5], [7, 8], [9, 10], [12, 13], [15, 16], [18, 19], [20, 21], [14, 6]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2c1c(-c1ccc3c[nH]nc3c1)nn2C1CCCC1
1
CHEMBL1243966
1,900
5.721246
=
B
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[]
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CC(C)n1nc(-c2cc(F)c3c[nH]nc3c2)c2c(N)ncnc21
1
CHEMBL1243966
548
6.261219
=
B
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[14.274609788359786, -0.36674272486772463, 14.274609788359786, 0.08288118333753247, 0.5927847706314311, 311.324, 297.212, 311.129471668, 116, 0, 0.16371267861496935, -0.3829645562343986, 0.3829645562343986, 0.16371267861496935, 1.2608695652173914, 2.0869565217391304, 2.869565217391304, 2.073312951284404, 1031.094139777...
[]
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Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
1
CHEMBL1243966
2,900
5.537602
=
B
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[5.988084293902746, 0.4487802343159488, 5.988084293902746, 0.4487802343159488, 0.5509620524440141, 264.29200000000003, 252.19599999999997, 264.112344384, 98, 0, 0.16319967491912069, -0.3829645587479145, 0.3829645587479145, 0.16319967491912069, 1.2, 2.1, 3.0, 2.0594711508214187, 933.3011827786868, 13.689869965382487, 10...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [3, 13], [14, 15], [14, 16], [17, 18], [19, 1], [12, 4], [19, 13], [11, 7]], [[2, 3], [4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C'...
CC(C)n1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
1
CHEMBL1243966
5,000
5.30103
=
B
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[6.088235465482489, 0.1942304684219367, 6.088235465482489, 0.1942304684219367, 0.5940561618443512, 292.346, 276.21799999999996, 292.143644512, 110, 0, 0.1637126638275935, -0.3829645562804396, 0.3829645562804396, 0.1637126638275935, 1.1818181818181819, 2.0454545454545454, 2.8636363636363638, 2.0473288693315874, 978.8060...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [14, 6], [21, 15], [13, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)nn2C1CCCC1
0
CHEMBL1243966
7,000
5.154902
=
B
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[6.186768628747796, 0.4071934313848993, 6.186768628747796, 0.4071934313848993, 0.5902446710343846, 318.3840000000002, 300.24000000000007, 318.159294576, 120, 0, 0.16373249818913005, -0.3829645562711529, 0.3829645562711529, 0.16373249818913005, 1.125, 2.0, 2.875, 1.773573821605234, 1038.2197527819908, 16.095647359318303...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [6, 1], [16, 8], [23, 19], [18, 5], [15, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [15, 16], [7, 17]], []], 'node_types': ['N', 'C', 'N', 'C',...
CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21
0
CHEMBL1243966
52,000
4.283997
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [21, 15], [13, 9]], [[4, 5], [7, 8], [10, 11], [12, 13], [15, 16], [18, 19], [20, 21], [14, 6]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'N'...
CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21
1
CHEMBL1243966
4,750
5.323306
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [13, 14], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [14, 6], [21, 15]], [[4, 5], [6, 7], [8, 9], [12, 13], [15, 16], [18, 19], [20, 21], [14, 10]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C...
Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
0
CHEMBL1243966
10,600
4.974694
=
B
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[6.21350316515495, 0.403683153817082, 6.21350316515495, 0.403683153817082, 0.5902446710343846, 318.3840000000002, 300.24000000000007, 318.159294576, 120, 0, 0.16373289050690776, -0.3829645537341138, 0.3829645537341138, 0.16373289050690776, 1.125, 2.0, 2.875, 1.8363191367376945, 1038.2197527819908, 16.095647359318303, 1...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [6, 1], [16, 8], [23, 19], [18, 5]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [14, 15], [7, 17], [16, 12]], []], 'node_types': ['N', 'C', 'N', 'C',...
CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
0
CHEMBL1243966
45,000
4.346787
=
B
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[12.480074810584373, -0.5617675552547796, 12.480074810584373, 0.1227157272546604, 0.5426848640048164, 392.46300000000014, 368.2710000000001, 392.19607400800004, 150, 0, 0.41849048048946524, -0.44319070090581486, 0.44319070090581486, 0.41849048048946524, 1.1724137931034482, 1.9310344827586208, 2.6206896551724137, 1.8362...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [13, 14], [14, 16], [16, 17], [17, 18], [17, 19], [17, 20], [5, 22], [23, 24], [23, 25], [26, 27], [28, 3], [21, 6], [28, 22], [13, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [14, 15], [10, 21], [22, 23], [25, 26], [27, 28]]...
CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
0
CHEMBL1243966
100,000
4
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [15, 21], [22, 23], [24, 25], [25, 26], [28, 29], [30, 7], [30, 10], [27, 13], [20, 16], [27, 21]], [[5, 6], [8, 9], [10, 11], [13, 14], [21, 22], [23, 2...
CC(C)n1nc(-c2ccc3occc3c2)c2c(N)ncnc21
0
CHEMBL1243966
67,200
4.172631
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [12, 13], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [14, 6], [21, 15], [13, 9]], [[4, 5], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2c1c(-c1ccc3occc3c1)nn2C1CCCC1
0
CHEMBL1243966
28,700
4.542118
=
B
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[6.176062610229277, 0.3964874128663807, 6.176062610229277, 0.3964874128663807, 0.6048906631219064, 319.36800000000017, 302.232, 319.143310164, 120, 0, 0.16373249034316634, -0.4643521430201826, 0.4643521430201826, 0.16373249034316634, 1.125, 2.0, 2.875, 1.773573821605234, 1042.119887311881, 16.095647359318303, 13.144331...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [6, 1], [16, 8], [23, 19], [18, 5], [15, 11]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [7, 17]], []], 'node_types': ['N', 'C', 'N', 'C',...
CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21
1
CHEMBL1243966
440
6.356547
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [21, 15], [13, 9]], [[4, 5], [7, 8], [9, 10], [12, 13], [15, 16], [18, 19], [20, 21], [14, 6]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c(N)ncnc21
0
CHEMBL1243966
9,200
5.036212
=
B
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[11.425763154460846, -0.23836571974468757, 11.425763154460846, 0.13550618858654562, 0.5217312727104362, 309.333, 294.213, 309.13380810000007, 116, 0, 0.32330723548711, -0.382964556280347, 0.382964556280347, 0.32330723548711, 1.173913043478261, 1.9565217391304348, 2.739130434782609, 2.046182174284065, 1086.2898901281796...
[]
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CC(C)n1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21
0
CHEMBL1243966
46,800
4.329754
=
B
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[6.091514786470144, 0.19750978940959096, 6.091514786470144, 0.19750978940959096, 0.7858059769755097, 295.34599999999995, 278.21, 295.143310164, 112, 0, 0.16371265437230623, -0.49295871229727584, 0.49295871229727584, 0.16371265437230623, 1.2727272727272727, 2.1363636363636362, 2.9545454545454546, 1.9856802306364842, 868...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 12], [12, 13], [13, 14], [5, 15], [16, 17], [16, 18], [19, 20], [21, 3], [11, 6], [21, 15], [14, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C'...
Nc1ncnc2[nH]nc(-c3ccc4c(c3)OCO4)c12
0
CHEMBL1243966
30,000
4.522879
=
B
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[5.884558059334845, 0.24141849332325527, 5.884558059334845, 0.24141849332325527, 0.6801765876080035, 255.23699999999997, 246.16499999999996, 255.075624528, 94, 0, 0.23080067582184988, -0.45359505508028697, 0.45359505508028697, 0.23080067582184988, 1.1578947368421053, 2.0526315789473686, 3.0, 1.9515056581719283, 782.885...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 15], [15, 16], [16, 17], [8, 18], [18, 1], [14, 9], [17, 12]], [[1, 2], [3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [18, 5]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O'...
CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
1
CHEMBL1243966
1,400
5.853872
=
B
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[6.085264786470144, 0.16459312274292404, 6.085264786470144, 0.16459312274292404, 0.7817045804664382, 311.34499999999997, 294.209, 311.13822478400004, 118, 0, 0.1637126725006265, -0.48614686485804587, 0.48614686485804587, 0.1637126725006265, 1.1304347826086956, 1.9130434782608696, 2.6956521739130435, 1.9510048430397162,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 12], [12, 13], [13, 14], [14, 15], [5, 16], [17, 18], [17, 19], [20, 21], [22, 3], [11, 6], [22, 16], [15, 9]], [[4, 5], [6, 7], [8, 9], [10, 11], [16, 17], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C'...
Cn1nc(-c2cc3ccccc3s2)c2c(N)ncnc21
0
CHEMBL1243966
15,000
4.823909
=
B
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[6.002120811287478, 0.4681075207860925, 6.002120811287478, 0.4681075207860925, 0.5821925171871358, 281.344, 270.256, 281.073516352, 98, 0, 0.16323141875916658, -0.382964129472737, 0.382964129472737, 0.16323141875916658, 1.2, 2.05, 2.9, 2.066769795246631, 904.2013173085768, 13.689869965382487, 10.738554556791078, 11.555...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [3, 13], [14, 15], [14, 16], [17, 18], [19, 1], [12, 4], [19, 13], [11, 6]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [13, 14], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'S', 'C'...
CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21
0
CHEMBL1243966
50,000
4.30103
=
B
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[10.97938272819586, 0.15888358955458526, 10.97938272819586, 0.15888358955458526, 0.5762195410791746, 337.4080000000001, 322.288, 337.0997311000001, 120, 0, 0.16374440794686812, -0.3829641270046985, 0.3829641270046985, 0.16374440794686812, 1.25, 2.0833333333333335, 2.8333333333333335, 2.006556895470126, 1079.41249066869...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [13, 14], [15, 16], [5, 17], [18, 19], [18, 20], [21, 22], [23, 3], [16, 6], [23, 17], [15, 8]], [[4, 5], [6, 7], [8, 9], [11, 12], [10, 13], [14, 15], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'N', 'N', 'C'...
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
0
CHEMBL1243966
50,000
4.30103
>
B
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[13.468244022471676, -0.4747555099301797, 13.468244022471676, 0.03640857118318075, 0.517854527865434, 446.9100000000004, 422.71800000000025, 446.15209652799996, 164, 0, 0.16243298490262065, -0.49278596305353384, 0.49278596305353384, 0.16243298490262065, 1.1612903225806452, 2.0, 2.774193548387097, 1.5078739571774324, 10...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [13, 15], [15, 16], [18, 19], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [29, 30], [20, 2], [30, 25], [18, 4], [17, 10]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [15, 17...
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
0
CHEMBL1243966
50,000
4.30103
>
B
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[12.693081800261481, -0.2666136091002893, 12.693081800261481, 0.17311797422773734, 0.4657173060978848, 488.01700000000034, 461.8090000000002, 487.15572175200003, 174, 0, 0.2669995457316883, -0.3950445481992146, 0.3950445481992146, 0.2669995457316883, 1.2121212121212122, 2.0, 2.727272727272727, 1.431592912890649, 1111.4...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 11], [11, 12], [13, 14], [13, 15], [16, 17], [18, 19], [8, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 27], [27, 28], [28, 29], [26, 30], [30, 31], [32, 1], [20, 5], [31, 23], [18, 12]], [[1, 2], [5, 6], [7, 8], [9, 10], [12, 13],...
C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12
0
CHEMBL1243966
50,000
4.30103
>
B
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[13.658525685089987, -0.39172928786884254, 13.658525685089987, 0.06715072055041071, 0.490969191153604, 398.4820000000001, 371.26600000000013, 398.211804324, 154, 0, 0.2532512012260835, -0.4941295835136405, 0.4941295835136405, 0.2532512012260835, 1.3103448275862069, 2.0344827586206895, 2.7241379310344827, 1.920905417072...
[]
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