Datasets:
alxfgh
/
FS-Mol

Dataset card Data Studio Files
xet
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SMILES
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CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
0
CHEMBL1243966
50,000
4.30103
>
B
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[]
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C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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CN(Cc1ccco1)c1ccnc(-c2ccccc2C(F)(F)F)n1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[13.166780008912044, -4.462273342405016, 13.166780008912044, 0.03399990551776266, 0.7099491765527379, 333.313, 319.2009999999999, 333.108896728, 124, 0, 0.41662283383643595, -0.46746953410681036, 0.46746953410681036, 0.41662283383643595, 1.0833333333333333, 1.875, 2.5833333333333335, 1.9406428624435537, 815.95301923891...
[]
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O=C(O)C1(C(=O)O)CCN(S(=O)(=O)c2ccccc2)CC1
1
CHEMBL1614110
39.8
7.400117
=
A
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[]
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CNCCCN1c2ccccc2CCc2ccccc21
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
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CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[]
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CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[12.136979717813052, -0.21212396069538908, 12.136979717813052, 0.21212396069538908, 0.7558132464087878, 299.8020000000001, 277.626, 299.14005462399996, 112, 0, 0.2546465849307497, -0.4958418391220392, 0.4958418391220392, 0.2546465849307497, 1.4, 2.05, 2.6, 2.6993698551050787, 461.97739235477394, 15.120955864630139, 12....
[]
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Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[]
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COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[]
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C#CCCCON=C1C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(C(C)(C)C)c3O)CC[C@H]12
1
CHEMBL1614110
3,981.1
5.399997
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CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
1
CHEMBL1614110
15.8
7.801343
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A
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[]
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Cc1ncc2c(c1O)CO[PH](=O)(=O)OC2
1
CHEMBL1614110
1,000
6
=
A
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[11.044379724111867, -4.517832262534643, 11.044379724111867, 0.03907407407407337, 0.6791759222536276, 231.14399999999995, 221.06399999999994, 231.02965905, 82, 0, 0.4273567207205821, -0.5056582077258752, 0.5056582077258752, 0.4273567207205821, 1.4, 2.066666666666667, 2.8, 2.48473829595554, 495.99864730443727, 11.052041...
[]
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CC(C)CN1CC2(CCN(C(=O)c3ccncc3)CC2)C1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
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COc1ccccc1-c1cncnc1NCc1cccs1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[5.423844980893591, 0.7468542139077854, 5.423844980893591, 0.7468542139077854, 0.7773092900395054, 297.383, 282.2629999999999, 297.0935831, 106, 0, 0.13720466072292603, -0.49611072735291323, 0.49611072735291323, 0.13720466072292603, 1.1428571428571428, 2.0476190476190474, 2.857142857142857, 1.9173866628222187, 713.0560...
[]
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Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[6.691467151675484, -0.585949074074074, 6.691467151675484, 0.585949074074074, 0.45454498474207145, 344.845, 327.709, 344.10802622400007, 122, 0, 0.12258561028717012, -0.31890279301670854, 0.31890279301670854, 0.12258561028717012, 0.72, 1.28, 1.8, 2.153583648156872, 908.2706613028778, 17.11467340730599, 13.5873462402327...
[]
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COc1cccc(-c2nccc(-n3ccnc3)n2)c1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[5.208050359032502, 0.6575000000000002, 5.208050359032502, 0.6575000000000002, 0.7175795042629103, 252.27700000000004, 240.18099999999998, 252.101111004, 94, 0, 0.1611569238785973, -0.49674345305344725, 0.49674345305344725, 0.1611569238785973, 1.1578947368421053, 2.1052631578947367, 2.8947368421052633, 2.03143679959237...
[]
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CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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CN=C(NC#N)NCCSCc1[nH]cnc1C
0
CHEMBL1614110
10,000
5
=
A
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[8.427790304482674, 0.5053896604938275, 8.427790304482674, 0.5053896604938275, 0.2346588097545297, 252.347, 236.219, 252.11571551199998, 92, 0, 0.20394285225581243, -0.3547517477801282, 0.3547517477801282, 0.20394285225581243, 1.7058823529411764, 2.5294117647058822, 3.1176470588235294, 2.1309410302229006, 405.173776156...
[]
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Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[6.03021561196495, 0.26400793650793686, 6.03021561196495, 0.26400793650793686, 0.5813090016160568, 285.694, 277.62999999999994, 285.04173755600004, 98, 0, 0.22335642057269786, -0.460949851170216, 0.460949851170216, 0.22335642057269786, 1.2, 2.1, 2.9, 2.1196726987111316, 928.8985698815493, 13.689869965382487, 10.1165190...
[]
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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[12.439028404594504, 0.010347931615483752, 12.439028404594504, 0.010347931615483752, 0.5586861605105136, 417.5530000000001, 386.30500000000023, 417.241627232, 162, 0, 0.2508006639569756, -0.49458625454931054, 0.49458625454931054, 0.2508006639569756, 0.9032258064516129, 1.6451612903225807, 2.4516129032258065, 1.15592076...
[]
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c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
1
CHEMBL1614110
1,000
6
=
A
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[5.437661744405001, 0.32791329069051356, 5.437661744405001, 0.32791329069051356, 0.8563121557749823, 298.34600000000006, 280.20199999999994, 298.142975816, 114, 0, 0.23080036743384869, -0.45359548031507685, 0.45359548031507685, 0.23080036743384869, 0.9545454545454546, 1.7272727272727273, 2.5454545454545454, 1.360091965...
[]
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COc1ccccc1CNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
0
CHEMBL1614110
10,000
5
=
A
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[]
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CN1CCN(C(c2ccccc2)c2ccccc2)CC1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[2.601851851851852, 0.3806481481481482, 2.601851851851852, 0.3806481481481482, 0.84234198198695, 266.38800000000003, 244.21199999999993, 266.178298704, 104, 0, 0.06021852867100645, -0.3038249279949604, 0.3038249279949604, 0.06021852867100645, 0.7, 1.15, 1.6, 1.9195611561338586, 476.12919033320236, 13.7862462825598, 12....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [5, 12], [13, 14], [15, 16], [4, 18], [18, 19], [19, 1], [11, 6], [17, 12]], [[6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
COc1ccccc1-c1nccc(NCc2cccs2)n1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[5.359743837745281, 0.6561385109599396, 5.359743837745281, 0.6561385109599396, 0.7773092900395053, 297.383, 282.263, 297.09358310000005, 106, 0, 0.16473938734705262, -0.49599122976629073, 0.49599122976629073, 0.16473938734705262, 1.1428571428571428, 2.0476190476190474, 2.857142857142857, 1.8229769583352344, 713.0560894...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [7, 2], [20, 8], [19, 15]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [15, 16], [17, 18], [12, 20]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N...
COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[5.546260746595342, 0.36190948601662887, 5.546260746595342, 0.36190948601662887, 0.8371289360458547, 259.35299999999995, 238.18499999999997, 259.168462292, 102, 0, 0.12117770719434381, -0.49666244489544537, 0.49666244489544537, 0.12117770719434381, 1.4210526315789473, 2.263157894736842, 3.0, 2.2939285575857626, 541.901...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [6, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [16, 17], [18, 2], [17, 12]], [[2, 3], [4, 12], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C'], ...
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
1
CHEMBL1614110
794.3
6.100015
=
A
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[12.799697184429329, 0.17082042076089632, 12.799697184429329, 0.17082042076089632, 0.785423099324824, 369.3360000000003, 343.12800000000016, 368.142218812, 132, 0, 0.22653676539150844, -0.34091586814518543, 0.34091586814518543, 0.22653676539150844, 1.125, 1.8333333333333333, 2.5416666666666665, 1.6690819188756547, 586....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [6, 7], [8, 9], [8, 10], [10, 11], [1, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [12, 5], [18, 13], [23, 19]], [[2, 3], [5, 6], [7, 8], [10, 12]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C', 'C', '...
FC(F)(F)c1cc(CN2CC[C@@]3(CCCNC3)C2)cc(C(F)(F)F)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[12.946059261705907, -4.796099286841305, 12.946059261705907, 0.05830428004535193, 0.7854753939703496, 366.349, 346.18899999999996, 366.15306796, 140, 0, 0.4159358464338856, -0.3161293270887035, 0.4159358464338856, 0.3161293270887035, 0.96, 1.6, 2.12, 1.7986917389117507, 584.294578803876, 18.29468245099708, 13.603905490...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [11, 17], [18, 19], [19, 20], [20, 21], [20, 22], [20, 23], [24, 4], [17, 8], [16, 11]], [[4, 5], [6, 18], [19, 24]], []], 'node_types': ['F', 'C', 'F', 'F', 'C', 'C...
Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[11.867940602166794, -0.283998960695389, 11.867940602166794, 0.283998960695389, 0.7478458159732876, 266.30400000000003, 252.19199999999995, 266.116761068, 100, 0, 0.3232263559233626, -0.35054753038499775, 0.35054753038499775, 0.3232263559233626, 1.15, 2.0, 2.8, 1.7384061766014054, 748.914318733081, 13.94938298937633, 1...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [12, 13], [14, 15], [17, 18], [19, 1], [19, 4], [16, 11]], [[2, 3], [4, 5], [8, 9], [11, 12], [13, 14], [15, 16], [6, 17], [18, 19]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'N...
CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[12.953639062106323, -0.07652919501133737, 12.953639062106323, 0.07652919501133737, 0.8018679299825735, 307.35700000000014, 290.221, 307.14331016400007, 116, 0, 0.2785005387115463, -0.3544399975667893, 0.3544399975667893, 0.2785005387115463, 1.2173913043478262, 2.0, 2.6956521739130435, 1.988019732738298, 915.4101991720...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [8, 15], [15, 17], [17, 18], [18, 19], [19, 20], [17, 21], [22, 3], [21, 6], [14, 9], [20, 18]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [21, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'N', 'C', 'C', 'N'...
Clc1cccc(/C=N\C=N/c2cccc(Cl)c2)c1
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.860988606662607, 0.6559914665794899, 5.860988606662607, 0.6559914665794899, 0.5698479473507876, 277.154, 267.07399999999996, 276.02210368, 90, 0, 0.11551352603518998, -0.24423409070894578, 0.24423409070894578, 0.11551352603518998, 0.8888888888888888, 1.6111111111111112, 2.3333333333333335, 2.030206449117603, 538.352...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [17, 1], [16, 10]], [[1, 2], [3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 16], [5, 17]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C'], 'node_feature...
COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4CN(C)C)nc4ccccc34)c2c1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[5.40797372587917, 0.7458153717307758, 5.40797372587917, 0.7458153717307758, 0.32596629561696827, 451.5740000000002, 422.34200000000027, 451.23721054800006, 172, 0, 0.16198009916906853, -0.4967429680665144, 0.4967429680665144, 0.16198009916906853, 0.9117647058823529, 1.7352941176470589, 2.588235294117647, 1.44983302702...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [21, 22], [22, 23], [22, 24], [25, 26], [27, 28], [29, 30], [8, 32], [33, 2], [32, 5], [31, 12], [20, 15], [31, 26]], [[2, 3], [4, 5], [7, 8], [12, 13], [15, 16], [17, 18]...
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
0
CHEMBL1614110
10,000
5
=
A
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[13.25865728201018, -3.7400600854172263, 13.25865728201018, 0.029292485512723454, 0.30546870933876275, 498.64800000000014, 468.4080000000003, 498.19771381999993, 184, 0, 0.24064114383729918, -0.32583379397661266, 0.32583379397661266, 0.24064114383729918, 0.8611111111111112, 1.4722222222222223, 2.1666666666666665, 1.365...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [1, 15], [15, 16], [16, 17], [17, 18], [17, 19], [19, 20], [20, 21], [21, 24], [25, 26], [27, 28], [19, 30], [31, 32], [33, 34], [14, 5], [17, 15], [29, 24], [35, 30], [13, 8]], [[2, 3], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14]...
COc1ccccc1CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
1
CHEMBL1614110
10
8
=
A
[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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.079118565100257, -3.417705259515549, 13.079118565100257, 0.057654596560846594, 0.7721638203252426, 400.5440000000001, 372.3200000000002, 400.18206375599993, 150, 0, 0.24258461464481035, -0.4964259304457481, 0.4964259304457481, 0.24258461464481035, 0.9642857142857143, 1.7142857142857142, 2.5, 1.4728682846773655, 916...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 20], [21, 22], [23, 24], [16, 26], [12, 27], [7, 2], [27, 9], [26, 12], [25, 20]], [[2, 3], [4, 5], [6, 7], [17, 18], [17, 19], [20, 21], [22, 23], [24, 25]], []], 'n...
Cc1cnc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)cn1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[4.794273116654069, 0.5489036420863621, 4.794273116654069, 0.5489036420863621, 0.5710829015216548, 370.4600000000001, 348.28400000000016, 370.190594704, 140, 0, 0.1616550765399008, -0.37766088141956766, 0.37766088141956766, 0.1616550765399008, 0.8928571428571429, 1.6785714285714286, 2.392857142857143, 1.691554440954389...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [14, 16], [13, 17], [19, 20], [21, 22], [23, 24], [4, 26], [27, 1], [25, 7], [18, 10], [25, 20]], [[1, 2], [3, 4], [7, 8], [10, 11], [12, 13], [17, 18], [9, 19], [20, 21], [22, 23], [24, 25], [26, 27]], []], 'no...
Nc1nc(SC/C=C\c2ccccc2)c2[nH]cnc2n1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
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CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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CC1CCC2C(=O)OC(CN=[N+]=[N-])CN2C1c1ccc(Br)cc1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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c1ccc(N2CCC3(CCNCC3)CC2)cc1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[11.970804274158773, 0.0830271040252375, 11.970804274158773, 0.0830271040252375, 0.1985621665038228, 417.63400000000007, 374.2900000000002, 417.32429423599996, 170, 0, 0.21976015476664076, -0.5042545920952964, 0.5042545920952964, 0.21976015476664076, 0.9333333333333333, 1.5333333333333334, 2.1666666666666665, 1.9263551...
[]
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C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[10.098197278911567, -0.618263888888889, 10.098197278911567, 0.18268518518518495, 0.8336638192380269, 278.399, 256.22299999999996, 278.178298704, 108, 0, 0.11084318363922431, -0.30905279471277486, 0.30905279471277486, 0.11084318363922431, 0.9523809523809523, 1.380952380952381, 1.7142857142857142, 2.605453291578099, 556...
[]
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CC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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Cc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[5.501441157717173, 0.2506568115405807, 5.501441157717173, 0.2506568115405807, 0.5517557924344305, 369.4240000000001, 350.2720000000001, 369.14772684800005, 138, 0, 0.23080068800610928, -0.4535950382923515, 0.4535950382923515, 0.23080068800610928, 0.8928571428571429, 1.7857142857142858, 2.7142857142857144, 1.5400672495...
[]
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OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
1
CHEMBL1614110
199.5
6.700057
=
A
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[]
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Fc1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [17, 18], [13, 19], [4, 21], [22, 1], [20, 6], [20, 10]], [[1, 2], [3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [19, 20], [21, 22], [18, 14]], []], 'node_types': ['F', 'C', 'C', 'C', 'C', 'N', 'C', 'N...
CN1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
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COc1ccccc1CNc1nc(-c2ccoc2)nc2ccccc12
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[]
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COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 8], [9, 10], [10, 11], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [4, 24], [25, 26], [27, 28], [23, 8], [29, 24], [16, 11], [23, 18]], [[2, 3], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [10, 17], [18, 19], [20, 21], [22, 23], [24, 25], [26, 27...
N#Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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CS(=O)(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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c1ccc2c(c1)Cc1cc3ccccc3nc1-2
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[4.797083333333333, 1.0172033257747541, 4.797083333333333, 1.0172033257747541, 0.436248318013157, 217.271, 206.18299999999996, 217.089149352, 80, 0, 0.0747451592566041, -0.24748249966980318, 0.24748249966980318, 0.0747451592566041, 0.8235294117647058, 1.6470588235294117, 2.6470588235294117, 2.0742919717753607, 728.4267...
[]
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COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1
1
CHEMBL1614110
1,995.3
5.699992
=
A
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[12.789118565100257, 0.004957047889046828, 12.789118565100257, 0.004957047889046828, 0.8324911647007278, 366.46500000000003, 340.25700000000006, 366.20557607200004, 142, 0, 0.27356963339588236, -0.4964259304457257, 0.4964259304457257, 0.27356963339588236, 1.1851851851851851, 2.074074074074074, 2.888888888888889, 1.4263...
[]
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Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
1
CHEMBL1614110
316.2
6.500038
=
A
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[13.207916347752345, 0.06930552297928005, 13.207916347752345, 0.06930552297928005, 0.5977724249520897, 415.5370000000001, 386.3050000000002, 415.225977168, 160, 0, 0.2588857527297886, -0.37086793085785597, 0.37086793085785597, 0.2588857527297886, 0.967741935483871, 1.7741935483870968, 2.5483870967741935, 1.333271365028...
[]
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N=c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)c(N)n1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[11.131316655526613, -3.7617465041572173, 11.131316655526613, 0.026985544217686508, 0.5253314412750597, 281.301, 270.21299999999997, 281.069493592, 100, 0, 0.24783011144065986, -0.3687406034198283, 0.3687406034198283, 0.24783011144065986, 1.0526315789473684, 1.5263157894736843, 1.9473684210526316, 2.5830052911084938, 7...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [3, 5], [5, 6], [7, 8], [9, 10], [10, 11], [9, 14], [5, 16], [16, 17], [18, 1], [15, 6]], [[0, 1], [2, 3], [6, 7], [8, 9], [10, 12], [10, 13], [14, 15], [16, 18]], []], 'node_types': ['N', 'C', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'S', 'N', 'O', 'O', 'C', 'C', 'C', 'N', 'N'], 'n...
CN(CCc1ccccn1)c1ccc2c(c1)Cc1ccccc1-2
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[4.402625601944686, 0.9669149974804736, 4.402625601944686, 0.9669149974804736, 0.557414740458993, 300.405, 280.245, 300.16264864, 114, 0, 0.04207144861245285, -0.37419796705651903, 0.37419796705651903, 0.04207144861245285, 0.9130434782608695, 1.7391304347826086, 2.608695652173913, 1.5140580530124348, 824.2550551996201,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [1, 10], [11, 12], [13, 14], [14, 16], [16, 17], [18, 19], [20, 21], [9, 4], [15, 10], [22, 17], [22, 13]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', '...
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
1
CHEMBL1614110
1,000
6
=
A
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[12.887418745275887, -0.25707766439909263, 12.887418745275887, 0.21681563366087153, 0.7285863554748183, 320.3560000000001, 304.228, 320.13855913200007, 120, 0, 0.2782702988224273, -0.3468859935997507, 0.3468859935997507, 0.2782702988224273, 1.2083333333333333, 1.9583333333333333, 2.625, 2.2987501399644445, 972.02270576...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [8, 15], [15, 17], [17, 18], [18, 19], [19, 20], [17, 22], [23, 3], [22, 6], [14, 9]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [22, 23]], [[20, 21]]], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'C', 'N', ...
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[4.489925004724112, 0.21942098135550525, 4.489925004724112, 0.21942098135550525, 0.8488884472652752, 244.38199999999995, 220.18999999999997, 244.19394876799998, 98, 0, 0.1008598464686435, -0.37169944961006196, 0.37169944961006196, 0.1008598464686435, 1.1666666666666667, 1.7777777777777777, 2.2222222222222223, 2.3181634...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [4, 6], [4, 7], [8, 9], [9, 10], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [11, 1], [17, 13]], [[1, 2], [3, 8], [9, 11], [13, 14]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N'], 'node_features'...
N=C(c1ccc2ccccc2c1)c1ccccc1Cc1ccccc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[8.752652588813303, 0.5808186885865461, 8.752652588813303, 0.5808186885865461, 0.45610372939789534, 321.423, 302.271, 321.151749608, 120, 0, 0.06871384557416096, -0.29963486235062375, 0.29963486235062375, 0.06871384557416096, 0.64, 1.32, 2.16, 1.7172998002785897, 1031.8368803136254, 17.062267164498692, 13.9447110882205...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [1, 12], [13, 14], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [11, 2], [17, 12], [24, 19], [10, 5]], [[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['N', 'C', 'C', 'C...
Cc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[4.786296296296296, 0.7365740740740743, 4.786296296296296, 0.7365740740740743, 0.5628308024770374, 286.3380000000001, 272.22599999999994, 286.12184644800004, 106, 0, 0.161958441282831, -0.2898867452485848, 0.2898867452485848, 0.161958441282831, 0.9090909090909091, 1.7272727272727273, 2.5454545454545454, 2.0416486012533...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [6, 1], [21, 7], [14, 10], [20, 15]], [[1, 2], [3, 4], [5, 6], [7, 8], [11, 12], [13, 14], [9, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C'...
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
0
CHEMBL1614110
10,000
5
=
A
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[5.352813733518099, 0.6408261421852695, 5.352813733518099, 0.6408261421852695, 0.7574940736488872, 360.2110000000001, 346.0990000000001, 359.02693878799994, 112, 0, 0.16241567020986147, -0.4928420696142627, 0.4928420696142627, 0.16241567020986147, 1.0, 1.7727272727272727, 2.5, 2.093088316671023, 823.5951342117369, 15.5...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [17, 18], [19, 20], [20, 21], [19, 2], [17, 4], [16, 10]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 16], [8, 17], [18, 19]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C...
COc1cccc(-c2nc(NCCc3c[nH]c4ccc(OC)cc34)c3ccccc3n2)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[5.384971896264189, 0.6684542606196648, 5.384971896264189, 0.6684542606196648, 0.36347738446178185, 424.5040000000002, 400.3120000000002, 424.189926008, 160, 0, 0.1617897589333023, -0.4967434530419654, 0.4967434530419654, 0.1617897589333023, 0.84375, 1.6875, 2.5625, 1.434773177824338, 1393.533516102942, 21.915638315627...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [17, 18], [19, 20], [20, 21], [19, 22], [24, 25], [26, 27], [28, 29], [31, 2], [30, 7], [23, 13], [29, 24], [23, 16]], [[2, 3], [4, 5], [7, 8], [13, 14], [16, 17], [18, 19], [22, 23], [9, 24]...
CN(C)Cc1ccccc1-c1cc(NCc2ccccc2)ncn1
0
CHEMBL1614110
15,848.9
4.800001
=
A
[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, 2, 0, 0, 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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[]
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CC(C)CN1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
0
CHEMBL1614110
10,000
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[]
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c1ccc(Nc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
0
CHEMBL1614110
39,810.7
4.4
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A
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[]
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CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
1
CHEMBL1614110
2,511.9
5.599998
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[]
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COC(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
0
CHEMBL1614110
15,848.9
4.800001
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[11.740244800093285, -0.18848508230452676, 11.740244800093285, 0.18848508230452676, 0.7874993299685669, 275.3520000000001, 254.18399999999997, 275.163376912, 108, 0, 0.4089933013058467, -0.4527353777544926, 0.4527353777544926, 0.4089933013058467, 1.25, 2.05, 2.8, 1.7012886385864037, 479.2667868783497, 14.00178923218362...
[]
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CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CN)CCC[C@@]21C
1
CHEMBL1614110
1,000
6
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[]
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COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
0
CHEMBL1614110
31,622.8
4.5
=
A
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[]
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CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
1
CHEMBL1614110
1,584.9
5.799998
=
A
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[]
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CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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COc1ccccc1CN1CCC2(CC1)CCN(S(C)(=O)=O)CC2
1
CHEMBL1614110
20
7.69897
=
A
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[]
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CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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Cc1cccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
0
CHEMBL1614110
12,589.3
4.899998
=
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[]
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COCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [8, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [13, 20], [20, 21], [10, 5], [19, 14], [21, 8]], [[3, 4], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'O', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C...
CC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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COCCNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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Cc1cccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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COCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
0
CHEMBL1614110
39,810.7
4.4
=
A
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[13.281817708844848, -4.418369976759453, 13.281817708844848, 0.1283283205257415, 0.6962432084216009, 347.34000000000003, 331.212, 347.124546792, 130, 0, 0.41650719087503385, -0.3828616088702904, 0.41650719087503385, 0.3828616088702904, 1.08, 1.88, 2.64, 2.0865351570642674, 880.8144434079975, 17.863596551749424, 13.4695...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [19, 20], [19, 21], [19, 22], [12, 23], [24, 5], [24, 9], [18, 13]], [[5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [23, 24]], []], 'node_types': ['C', 'O', 'C', 'C', 'N', '...
NC(=O)c1ccc(OC[C@H](O)CN2CC=C(c3ccc(F)cc3)CC2)cc1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [9, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [19, 21], [15, 23], [23, 24], [6, 25], [26, 3], [24, 12], [22, 16]], [[1, 2], [3, 4], [5, 6], [14, 15], [16, 17], [18, 19], [21, 22], [25, 26]], []], 'node_types': ['N', 'C...
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@@H](O)[C@@H]1O
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[]
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CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[2.427401738473167, 1.1632893990929705, 2.427401738473167, 1.1632893990929705, 0.5791645622326819, 287.4060000000001, 266.23799999999994, 287.167399672, 110, 0, 0.0015995382446495968, -0.3057312648686364, 0.3057312648686364, 0.0015995382446495968, 0.7272727272727273, 1.2272727272727273, 1.7727272727272727, 1.9631480815...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [4, 20], [20, 21], [21, 1], [19, 5], [11, 6], [19, 14]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
CCN(CC)[C@@H](C)C(=O)N1c2ccccc2Sc2ccccc21
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[]
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O=C(c1ccco1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
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COc1ccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c(OC)c1
1
CHEMBL1614110
1,000
6
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [19, 20], [20, 21], [20, 22], [5, 24], [24, 25], [25, 26], [27, 2], [23, 8], [18, 13]], [[2, 3], [4, 5], [8, 9], [10, 11], [13, 14], [15, 16], [17, 18], [12, 23], [24, 27]], []], 'node_types'...
CN(C)C(=O)c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23], [24, 25], [8, 27], [28, 5], [26, 9], [19, 14], [25, 20]], [[3, 4], [5, 6], [7, 8], [9, 10], [14, 15], [16, 17], [18, 19], [11, 20], [21, 22], [23, 24], [25, 26], [27, 28]...
Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [12, 14], [14, 15], [4, 16], [17, 1], [15, 9]], [[1, 2], [3, 4], [5, 6], [5, 7], [16, 17]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'S', 'O', 'O', 'O', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C'], 'node_features':...
O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ncccn1)CC2
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
1
CHEMBL1614110
1,995.3
5.699992
=
A
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[4.436530297304106, 0.6751445578231291, 4.436530297304106, 0.6751445578231291, 0.5947089065673777, 326.403, 308.25900000000007, 326.15314657600004, 122, 0, 0.13707815898452097, -0.36532003654704065, 0.36532003654704065, 0.13707815898452097, 0.96, 1.88, 2.72, 1.7215829042532695, 1012.4657355702873, 17.062267164498692, 1...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [14, 23], [6, 1], [24, 7], [23, 10], [22, 17]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'C', 'C...
COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5OC)cc34)c2c1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26], [26, 27], [19, 28], [8, 30], [31, 2], [30, 5], [29, 12], [29, 16], [25, 20]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21]...
Cc1cnc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cn1
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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, 1, 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...
[6.331379379252976, 0.5240569885361552, 6.331379379252976, 0.5240569885361552, 0.5723282063688863, 361.83600000000007, 345.70800000000014, 361.109423192, 128, 0, 0.16315308730115793, -0.36371954506369125, 0.36371954506369125, 0.16315308730115793, 0.9230769230769231, 1.7307692307692308, 2.5384615384615383, 1.74637770457...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [4, 24], [25, 1], [23, 7], [15, 10], [23, 18]], [[1, 2], [3, 4], [7, 8], [10, 11], [12, 13], [14, 15], [9, 17], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'C'...
CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[13.177250173217434, -0.19231623204837467, 13.177250173217434, 0.19231623204837467, 0.6116689804290909, 349.4190000000001, 334.2990000000001, 349.09973110000004, 124, 0, 0.2836752519374832, -0.354439830990221, 0.354439830990221, 0.2836752519374832, 1.12, 1.96, 2.68, 2.0760471933143387, 1074.0258621314365, 17.2254038713...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [8, 14], [14, 16], [16, 17], [18, 19], [20, 21], [16, 23], [24, 3], [23, 6], [13, 9], [22, 17]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'N', 'C'...
C[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccc(Br)cc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[12.364349844104309, -0.19869520030234367, 12.364349844104309, 0.0914115646258502, 0.7768606449652717, 352.272, 330.096, 351.083391044, 114, 0, 0.31290093677080383, -0.4617952943407227, 0.4617952943407227, 0.31290093677080383, 1.2380952380952381, 1.8095238095238095, 2.380952380952381, 1.6001921240979249, 502.0263225040...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [12, 13], [1, 14], [15, 16], [17, 18], [17, 19], [11, 5], [20, 14], [12, 7]], [[2, 3], [14, 15], [16, 17], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C...
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4C)n3)c2c1
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[5.338843367341188, 0.7453061124715167, 5.338843367341188, 0.7453061124715167, 0.5288172374529814, 358.44500000000005, 336.2690000000001, 358.179361324, 136, 0, 0.16124925435098472, -0.4967429680665144, 0.4967429680665144, 0.16124925435098472, 1.1111111111111112, 2.0, 2.8518518518518516, 1.4697057342502102, 1070.801603...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 17], [18, 19], [20, 21], [22, 23], [8, 25], [26, 2], [25, 5], [24, 12], [22, 17]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [16, 24], [25, 26]], []], 'node_types'...
CC(C)=C[C@H]1[C@@H](C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C
1
CHEMBL1614110
5,011.9
5.299998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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...
[12.380716883975811, -0.17478379314688786, 12.380716883975811, 0.048577399323926684, 0.6053835767498239, 336.8150000000001, 315.64700000000005, 336.112836832, 124, 0, 0.3099569628563392, -0.46050652469491155, 0.46050652469491155, 0.3099569628563392, 1.3478260869565217, 2.0, 2.652173913043478, 1.6538412965067542, 673.84...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [6, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [13, 17], [17, 18], [18, 19], [5, 20], [20, 21], [20, 22], [20, 4], [15, 10], [19, 12]], [[1, 3], [6, 7], [10, 11], [12, 13], [14, 15]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', '...
Cc1ccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1
1
CHEMBL1614110
79.4
7.100179
=
A
[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, 2, 2, 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...
[4.879636243386243, 0.21821145124716534, 4.879636243386243, 0.21821145124716534, 0.44236952998787765, 366.4680000000001, 344.29200000000014, 366.18444670400004, 138, 0, 0.11064529776084431, -0.34195891623578745, 0.34195891623578745, 0.11064529776084431, 0.7142857142857143, 1.3571428571428572, 2.0357142857142856, 1.5132...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [6, 17], [18, 19], [20, 21], [22, 23], [24, 25], [4, 26], [27, 1], [16, 8], [25, 17], [15, 10], [24, 19]], [[1, 2], [3, 4], [8, 9], [10, 11], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [23, 24], [26, 27]]...
COc1cccc(CNc2ccc3nc(-c4ccc(N)cc4)c(OC)n3n2)c1
0
CHEMBL1614110
10,000
5
=
A
[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, 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...
[5.784453672728539, 0.5738905347364947, 5.784453672728539, 0.5738905347364947, 0.5008113183230745, 375.43200000000013, 354.2640000000001, 375.16952491200004, 142, 0, 0.24315056487855105, -0.4967567604171726, 0.4967567604171726, 0.24315056487855105, 1.0, 1.8214285714285714, 2.5714285714285716, 1.633279128413545, 1105.69...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [18, 20], [22, 23], [23, 24], [22, 25], [25, 26], [27, 2], [25, 12], [21, 15]], [[2, 3], [4, 5], [10, 11], [12, 13], [15, 16], [17, 18], [20, 21], [14, 22], [6, 27], [26, 9]], []], 'n...