Datasets:
alxfgh
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FS-Mol

Dataset card Data Studio Files
xet
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SMILES
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fingerprints
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CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1
0
CHEMBL1614110
25,118.9
4.599999
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[]
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O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
1
CHEMBL1614110
5,011.9
5.299998
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CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
1
CHEMBL1614110
2,511.9
5.599998
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CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
0
CHEMBL1614110
39,810.7
4.4
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[]
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O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
0
CHEMBL1614110
15,848.9
4.800001
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[]
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Cc1cc2ccccc2c[n+]1CC(O)C[n+]1cc2ccccc2cc1C
1
CHEMBL1614110
25.1
7.600326
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A
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[]
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COc1ccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c(OC)c1
0
CHEMBL1614110
10,000
5
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A
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[]
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COc1ccccc1CNc1ncncc1-c1ccccc1OC
0
CHEMBL1614110
10,000
5
=
A
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[]
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CC1=NCCc2c1[nH]c1cc(O)ccc21
0
CHEMBL1614110
31,622.8
4.5
=
A
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[]
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CC1=NCCc2c1[nH]c1cc(O)ccc21
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[]
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c1ccc(-c2cccc(N3CC4(CCNCC4)C3)c2)cc1
0
CHEMBL1614110
19,952.6
4.700001
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A
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[]
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O=C(c1ccco1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
1
CHEMBL1614110
3,162.3
5.499997
=
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[]
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COc1ccccc1CN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
1
CHEMBL1614110
1,995.3
5.699992
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CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
1
CHEMBL1614110
398.1
6.400008
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[]
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COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
0
CHEMBL1614110
39,810.7
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[]
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COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
0
CHEMBL1614110
12,589.3
4.899998
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [17, 18], [16, 19], [5, 21], [22, 23], [23, 24], [22, 2], [20, 7], [20, 11]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [13, 16], [19, 20], [21, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C...
C#CCOC(=O)C1=CCCN(C)C1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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Cc1ccc(C)c(NC(=O)NCc2ccc(Cl)cc2)c1
1
CHEMBL1614110
3,981.1
5.399997
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[]
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Oc1c([C@H](Nc2ccccn2)c2ccccc2)ccc2cccnc12
1
CHEMBL1614110
316.2
6.500038
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A
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[]
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CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
0
CHEMBL1614110
31,622.8
4.5
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 16], [17, 18], [18, 19], [19, 20], [21, 22], [22, 23], [21, 24], [24, 25], [25, 26], [27, 16]], [[14, 15], [16, 17], [18, 21], [24, 27]], []], 'node_types': ['C', 'C', 'N',...
N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccncc4)CC3)C2)c1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 20], [21, 22], [23, 24], [17, 26], [26, 27], [14, 28], [29, 2], [28, 10], [27, 14], [25, 20]], [[2, 3], [4, 5], [8, 9], [18, 19], [20, 21], [22, 23], [24, 25], [6, ...
O=C(O)[C@H]1C[C@H](C(=O)O)N1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[10.094297052154195, -0.9884259259259258, 10.094297052154195, 0.18518518518518512, 0.4581319167892715, 145.11400000000003, 138.05799999999996, 145.037507704, 56, 0, 0.3202926922625616, -0.4800796109471472, 0.4800796109471472, 0.3202926922625616, 1.2, 1.5, 1.7, 2.3067855722714414, 154.48676426993134, 7.723614639131599, ...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 8], [5, 9], [9, 3]], [[0, 1], [6, 7]], []], 'node_types': ['O', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'O', 'N'], 'node_features': [[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, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, ...
C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1
1
CHEMBL1614110
63.1
7.199971
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [1, 10], [10, 11], [11, 13], [14, 15], [16, 17], [9, 4], [18, 13]], [[11, 12], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C'], ...
Cc1noc(C)c1-c1nc(NCCN2CCOCC2)c2ccccc2n1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [6, 1], [25, 7], [18, 13], [24, 19]], [[1, 2], [4, 6], [7, 8], [9, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'C'...
Nc1nc(SCCc2ccccc2)c2[nH]cnc2n1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [13, 14], [14, 15], [16, 17], [18, 1], [12, 7], [17, 13]], [[1, 2], [7, 8], [9, 10], [11, 12], [3, 13], [15, 16], [17, 18]], []], 'node_types': ['N', 'C', 'N', 'C', 'S', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C...
CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
0
CHEMBL1614110
31,622.8
4.5
=
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CC(=O)OC[C@H]1O[C@@H](ON=C[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
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CHEMBL1614110
3,981.1
5.399997
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CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
0
CHEMBL1614110
7,943.3
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[]
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CONC1C(=O)[C@H](c2cccc(OC)c2)Oc2ccc(OC)cc21
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CHEMBL1614110
3,162.3
5.499997
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[]
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CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
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CHEMBL1614110
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[]
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CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
0
CHEMBL1614110
15,848.9
4.800001
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[]
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CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
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CHEMBL1614110
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[]
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FC(F)(F)c1ccccc1-c1cncnc1NCc1cccnc1
0
CHEMBL1614110
19,952.6
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[]
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Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
0
CHEMBL1614110
25,118.9
4.599999
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A
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[]
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C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
1
CHEMBL1614110
1,000
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[]
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COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
1
CHEMBL1614110
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8.102373
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [5, 6], [6, 7], [7, 8], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [16, 17], [18, 19], [20, 21], [15, 23], [23, 24], [24, 25], [25, 4], [25, 9], [23, 11], [22, 14], [22, 17]], [[2, 3], [4, 5], [14, 15], [17, 18], [19, 20], [21, 22]], []], 'node_types...
CC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
0
CHEMBL1614110
39,810.7
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[]
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CS(=O)(=O)Nc1cccc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
0
CHEMBL1614110
10,000
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[]
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COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
1
CHEMBL1614110
5,011.9
5.299998
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A
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[]
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CN(Cc1ccco1)c1cc(-c2cccc(NS(C)(=O)=O)c2)ncn1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[11.390970792154262, -3.328190749362736, 11.390970792154262, 0.4899096230549156, 0.7288120861386724, 358.42300000000006, 340.27900000000005, 358.109961436, 130, 0, 0.22931918863928377, -0.46746953410767994, 0.46746953410767994, 0.22931918863928377, 1.16, 2.0, 2.72, 1.847374281592504, 955.5390119721817, 17.8635965517494...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [1, 8], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [22, 23], [7, 3], [24, 8], [21, 11]], [[3, 4], [5, 6], [8, 9], [11, 12], [13, 14], [17, 19], [17, 20], [15, 21], [10, 22], [23, 24]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C...
Cc1nc2cnc(N3CCNCC3)nc2n(Cc2cccs2)c1=O
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[12.617608497102545, -0.09642515957000053, 12.617608497102545, 0.09642515957000053, 0.7656925640612351, 342.428, 324.28400000000005, 342.1262801959999, 124, 0, 0.27344532631843194, -0.33821579062473034, 0.33821579062473034, 0.27344532631843194, 1.2916666666666667, 2.125, 2.875, 1.8374200013087576, 914.2074899483371, 16...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [6, 13], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [15, 22], [22, 1], [14, 3], [21, 17], [12, 7]], [[1, 2], [3, 4], [5, 6], [13, 14], [17, 18], [19, 20], [22, 23]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'N'...
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[13.309689211440377, -4.351174753583128, 13.309689211440377, 0.18337445238127859, 0.6349720395702219, 434.52700000000016, 409.32700000000017, 434.16396908, 160, 0, 0.41593257163893904, -0.3950445544207227, 0.41593257163893904, 0.3950445544207227, 0.9, 1.5666666666666667, 2.2666666666666666, 1.546976094470944, 920.90450...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [17, 18], [19, 20], [21, 22], [22, 23], [22, 24], [22, 25], [21, 26], [6, 28], [28, 29], [29, 3], [27, 10], [16, 11], [27, 18]], [[9, 10], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21...
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[13.367320213056146, -0.5624711829176114, 13.367320213056146, 0.2497774355507938, 0.8388667572429986, 324.39900000000006, 303.231, 324.16379151200005, 124, 0, 0.12273124998647017, -0.3608398495431719, 0.3608398495431719, 0.12273124998647017, 1.2083333333333333, 1.9583333333333333, 2.625, 2.018403095211889, 764.19858323...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [10, 12], [6, 14], [14, 15], [15, 16], [17, 18], [18, 19], [21, 22], [23, 6], [13, 7], [23, 16]], [[7, 8], [9, 10], [12, 13], [16, 17], [18, 21], [22, 23]], [[19, 20]]], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C',...
O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[13.413272077349458, -0.10570189804316765, 13.413272077349458, 0.10570189804316765, 0.5369108380044317, 418.52600000000024, 396.3500000000002, 418.15758032400004, 152, 0, 0.279097176970406, -0.33821579182027983, 0.33821579182027983, 0.279097176970406, 1.0333333333333334, 1.8666666666666667, 2.6333333333333333, 1.611669...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [12, 19], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [21, 1], [29, 24], [7, 3], [20, 9], [18, 13]], [[0, 1], [3, 4], [5, 6], [2, 8], [9, 10], [11, 12], [19, 20], [24, 25],...
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[11.880950491307635, -3.6606481481481468, 11.880950491307635, 0.03178240740740779, 0.7871395577774678, 250.28300000000004, 240.20299999999997, 250.05244656, 88, 0, 0.2637233954888739, -0.3987277171274398, 0.3987277171274398, 0.2637233954888739, 1.0588235294117647, 1.6470588235294117, 2.235294117647059, 2.28550907439964...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 8], [8, 9], [10, 11], [12, 13], [4, 15], [16, 1], [14, 9]], [[1, 2], [3, 4], [5, 6], [5, 7], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'S', 'O', 'O', 'N', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C'], 'node_features': [[0.0, 0.0, 1....
O=C(Cc1ccccc1I)Nc1ccccc1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[11.819637188208617, 0.014181481481481573, 11.819637188208617, 0.014181481481481573, 0.8540973204116417, 337.15999999999997, 325.06400000000014, 336.996362004, 86, 0, 0.22833317871083333, -0.32580809274501754, 0.32580809274501754, 0.22833317871083333, 1.0, 1.6470588235294117, 2.3529411764705883, 2.011550341288326, 510....
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [1, 10], [10, 11], [12, 13], [14, 15], [8, 3], [16, 11]], [[0, 1], [3, 4], [5, 6], [7, 8], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'I', 'N', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 0.0, 0...
COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1
1
CHEMBL1614110
125.9
6.899974
=
A
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[10.499652225113083, -0.5215002204585544, 10.499652225113083, 0.2923909027313609, 0.6676511215871564, 392.4990000000001, 364.2750000000002, 392.209992756, 152, 0, 0.1416550160500622, -0.4945862545493103, 0.4945862545493103, 0.1416550160500622, 0.8620689655172413, 1.5517241379310345, 2.3793103448275863, 1.28143564924751...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [13, 15], [15, 16], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [11, 27], [27, 28], [7, 2], [28, 8], [26, 17], [26, 21]], [[2, 3], [4, 5], [6, 7], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26]...
CN(Cc1ccco1)c1ncncc1-c1ccccc1Cl
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[6.28557889616752, 0.6264543178382465, 6.28557889616752, 0.6264543178382465, 0.7293112333133892, 299.76099999999997, 285.64899999999994, 299.082539748, 106, 0, 0.1395648410930489, -0.46746953107001904, 0.46746953107001904, 0.1395648410930489, 1.1428571428571428, 2.0, 2.761904761904762, 1.9799267646089231, 727.901728531...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [1, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [7, 3], [13, 8], [19, 14]], [[3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'N', 'C', 'N', 'C', 'C...
c1cncc(-c2cncnc2NCc2cccs2)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[4.309141156462585, 0.7658156179138322, 4.309141156462585, 0.7658156179138322, 0.7890581353443343, 268.34499999999997, 256.24899999999997, 268.078267384, 94, 0, 0.13712152808300648, -0.36456213314380526, 0.36456213314380526, 0.13712152808300648, 1.105263157894737, 2.1052631578947367, 2.8947368421052633, 1.8546323650708...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [18, 0], [10, 5], [17, 13]], [[0, 1], [2, 3], [5, 6], [7, 8], [9, 10], [13, 14], [15, 16], [4, 18]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'S...
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(F)c(F)c(F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[14.224891062238578, -1.5670771588231738, 14.224891062238578, 0.10280126190615047, 0.21124215932174503, 615.6520000000003, 583.3960000000001, 615.234491164, 232, 0, 0.3323098403310623, -0.4672409006349071, 0.4672409006349071, 0.3323098403310623, 0.9111111111111111, 1.5333333333333334, 2.1333333333333333, 1.539299585864...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [4, 12], [12, 13], [13, 14], [15, 16], [16, 18], [18, 19], [18, 20], [15, 21], [21, 22], [22, 23], [24, 25], [25, 26], [27, 28], [27, 29], [29, 30], [21, 32], [32, 33], [33, 34], [34, 35], [35, 36], [36, 37], [37, 39], [40, 41], [42, 43], [3...
c1cn(-c2ncnc3ccc(-c4ccoc4)cc23)cn1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[5.136994283824641, 0.8174489795918368, 5.136994283824641, 0.8174489795918368, 0.5567500493071181, 262.272, 252.19199999999995, 262.08546094, 96, 0, 0.14870454303065378, -0.4719650246397643, 0.4719650246397643, 0.14870454303065378, 1.05, 2.05, 2.85, 1.985641084859531, 850.8694889901321, 13.363596551749424, 10.470605364...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [14, 15], [10, 16], [2, 18], [19, 0], [17, 3], [17, 7]], [[0, 1], [3, 4], [5, 6], [7, 8], [9, 10], [12, 13], [16, 17], [18, 19], [15, 11]], []], 'node_types': ['C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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Cn1c(Sc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
[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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.216280106901152, 1.1247963790658597, 4.216280106901152, 1.1247963790658597, 0.5399657235264662, 346.45900000000006, 328.31500000000005, 346.125217576, 124, 0, 0.08125321647145416, -0.3384983482047695, 0.3384983482047695, 0.08125321647145416, 0.68, 1.16, 1.56, 1.6400544069301646, 905.4802804535636, 17.225403871315223...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [7, 14], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [18, 1], [24, 19], [14, 4], [13, 8]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [2, 16], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'N', 'C', 'S',...
CCCN1CCOC2c3cc(O)ccc3OCC21
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[9.62306075207861, 0.028842592592592142, 9.62306075207861, 0.028842592592592142, 0.8694057612364978, 249.30999999999997, 230.15799999999996, 249.136493468, 98, 0, 0.12502436731217254, -0.5079498527956362, 0.5079498527956362, 0.12502436731217254, 1.4444444444444444, 2.3333333333333335, 3.1666666666666665, 1.907874692099...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [17, 3], [17, 7], [14, 8]], [[8, 9], [10, 12], [13, 14]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'O', 'C', 'C'], 'node_...
CC1(NC[C@@H](O)COc2cccc3[nH]ccc23)CCC(C(C)(C)NC(=O)CBr)CC1
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[11.784170721179294, -0.5801807776408696, 11.784170721179294, 0.006305928235491809, 0.4122713163749956, 480.4470000000003, 446.1750000000001, 479.178354048, 166, 0, 0.2305719758364769, -0.49013513907537437, 0.49013513907537437, 0.2305719758364769, 1.3666666666666667, 2.1, 2.8, 1.441536069734049, 843.0858370748575, 21.7...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [4, 6], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [15, 16], [1, 17], [17, 18], [18, 19], [19, 20], [20, 21], [20, 22], [20, 23], [23, 24], [24, 26], [26, 27], [19, 28], [28, 29], [29, 1], [16, 8]], [[8, 9], [10, 11], [14, 15], [24, 25], [16, 12]...
CN(C)Cc1ccccc1-c1cc(-n2ccnc2)ncn1
1
CHEMBL1614110
2,511.9
5.599998
=
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...
[4.424094860166289, 0.8168112244897962, 4.424094860166289, 0.8168112244897962, 0.7354519519895762, 279.347, 262.21099999999996, 279.14839554400004, 106, 0, 0.1413511676394703, -0.3051225841107088, 0.3051225841107088, 0.1413511676394703, 1.1428571428571428, 2.0, 2.761904761904762, 2.0309987176720385, 719.0469755589662, ...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [15, 16], [18, 19], [9, 4], [20, 10], [17, 13]], [[4, 5], [6, 7], [8, 9], [10, 11], [14, 15], [16, 17], [12, 18], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
Clc1ccccc1-c1nc(-c2ccncc2)no1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[6.076256648750034, 0.4096409674981105, 6.076256648750034, 0.4096409674981105, 0.7055128012009179, 257.68, 249.61599999999996, 257.035589556, 88, 0, 0.259255054787882, -0.33356205838312564, 0.33356205838312564, 0.259255054787882, 1.0, 1.7777777777777777, 2.5555555555555554, 2.0278026259372366, 666.762912058538, 12.3720...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [16, 17], [6, 1], [17, 7], [15, 10]], [[1, 2], [3, 4], [5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [9, 16]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O'], 'node_...
CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
0
CHEMBL1614110
10,000
5
=
A
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[12.907833842623912, 0.1706803875003733, 12.907833842623912, 0.1706803875003733, 0.47774336610029733, 438.5350000000001, 412.32700000000017, 438.21680945200006, 166, 0, 0.22713943844717818, -0.307587105252919, 0.307587105252919, 0.22713943844717818, 0.9696969696969697, 1.7575757575757576, 2.4545454545454546, 1.45319320...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [5, 10], [10, 11], [11, 12], [12, 14], [14, 15], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26], [26, 27], [28, 29], [29, 30], [19, 31], [9, 2], [32, 16], [14, 4], [25, 20]], [[2, 3], [4, 5], [6, 9], [12, 13], [16, 17], [18, 19], [20, 21]...
O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
0
CHEMBL1614110
10,000
5
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 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, 1, 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...
[12.548942945265546, 0.0346745086923661, 12.548942945265546, 0.0346745086923661, 0.8676551929002542, 331.44100000000003, 310.273, 331.135447912, 122, 0, 0.2890630478416166, -0.45919711816676356, 0.45919711816676356, 0.2890630478416166, 1.3478260869565217, 2.3043478260869565, 3.0869565217391304, 1.416334326748798, 655.4...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 21], [11, 22], [6, 2], [22, 7], [21, 11], [20, 16]], [[0, 1], [2, 3], [4, 5], [16, 17], [18, 19]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'O', 'N...
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
1
CHEMBL1614110
1,258.9
5.900009
=
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, 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, 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...
[6.007427958089333, 0.7791938641465161, 6.007427958089333, 0.7791938641465161, 0.7114328092614038, 325.84299999999996, 305.68300000000005, 325.13457531999995, 118, 0, 0.12392133117854695, -0.32239504690886384, 0.32239504690886384, 0.12392133117854695, 0.9130434782608695, 1.6521739130434783, 2.4347826086956523, 1.705287...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [4, 21], [22, 1], [20, 6], [13, 9], [20, 15]], [[1, 2], [3, 4], [7, 14], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'N', 'C'...
CN(C)CCCN1c2ccccc2Sc2ccc3ccccc3c21
1
CHEMBL1614110
1,258.9
5.900009
=
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, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[2.520833333333333, 1.0384533257747541, 2.520833333333333, 1.0384533257747541, 0.631064874361908, 334.4880000000001, 312.31200000000007, 334.15036970399996, 122, 0, 0.06320030712379099, -0.33908554438366123, 0.33908554438366123, 0.06320030712379099, 0.875, 1.6666666666666667, 2.5416666666666665, 1.8279802838237607, 872...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 6], [12, 7], [23, 14], [22, 17]], [[7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', '...
CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccccc1
0
CHEMBL1614110
39,810.7
4.4
=
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, 0, 3, 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...
[12.337595820735702, -0.12500501280759213, 12.337595820735702, 0.08394085411942509, 0.8126423077118634, 297.39799999999997, 274.214, 297.17287897600005, 116, 0, 0.28696671032417076, -0.45920503870955914, 0.45920503870955914, 0.28696671032417076, 1.2727272727272727, 2.090909090909091, 2.772727272727273, 1.71678998976445...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [12, 13], [14, 15], [7, 16], [17, 18], [19, 20], [6, 4], [15, 11], [21, 16]], [[9, 10], [11, 12], [13, 14], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C'...
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
0
CHEMBL1614110
31,622.8
4.5
=
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, 0, 2, 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...
[9.946664304610733, -0.5801257663559254, 9.946664304610733, 0.025666754164680006, 0.790985307512128, 316.4270000000002, 292.23500000000007, 316.156911628, 120, 0, 0.27045924102168106, -0.4715971466666149, 0.4715971466666149, 0.27045924102168106, 1.380952380952381, 2.0952380952380953, 2.761904761904762, 1.81587528679150...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 6], [6, 7], [6, 8], [8, 9], [9, 10], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [14, 10], [20, 15]], [[10, 11], [13, 14]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'O', 'C', 'O', 'C', 'N', 'S', 'N', 'C',...
CC(C)c1cccc2c([Si](C)(C)C)c3c(nc12)-c1cccc(=O)n1C3
0
CHEMBL1614110
19,952.6
4.700001
=
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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.355574556983287, -1.6242885487528353, 12.355574556983287, 0.06033798395901613, 0.5113855093077522, 348.52200000000005, 324.33000000000004, 348.165789918, 128, 0, 0.2508553741909345, -0.3022067279171704, 0.3022067279171704, 0.2508553741909345, 1.08, 1.8, 2.48, 2.183985184926868, 1057.9047161294495, 17.93035694138864...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [9, 10], [9, 11], [9, 12], [8, 13], [14, 15], [14, 17], [18, 19], [20, 21], [21, 23], [23, 24], [16, 3], [23, 17], [16, 7], [24, 13]], [[3, 4], [5, 6], [7, 8], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C',...
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[]
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CO[C@@H]1COC(=O)C=CC[C@H](C)[C@@H](OC)COC(=O)CCC[C@@H]1C
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
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CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
1
CHEMBL1614110
158.5
6.799971
=
A
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[12.88943680713026, -0.18997260015117123, 12.88943680713026, 0.18997260015117123, 0.7036957685019117, 348.41000000000014, 328.25000000000006, 348.16985926000007, 132, 0, 0.27343754321383285, -0.3544399986968134, 0.3544399986968134, 0.27343754321383285, 1.1923076923076923, 2.0, 2.730769230769231, 2.0082373305579893, 990...
[]
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CN(C)Cc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[5.412792307133036, 0.6694423973293021, 5.412792307133036, 0.6694423973293021, 0.6955216863437494, 322.412, 300.236, 322.179361324, 124, 0, 0.13219402443762407, -0.46746953410767994, 0.46746953410767994, 0.13219402443762407, 0.9583333333333334, 1.7916666666666667, 2.5416666666666665, 1.8786045446989428, 783.57558951637...
[]
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Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
1
CHEMBL1614110
501.2
6.299989
=
A
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[5.64212962962963, 0.15061266481901425, 5.64212962962963, 0.15061266481901425, 0.7250802475202582, 241.25400000000002, 230.16599999999997, 241.096359972, 90, 0, 0.24492202125971899, -0.4711391042707037, 0.4711391042707037, 0.24492202125971899, 1.1666666666666667, 2.0, 2.8333333333333335, 1.8821200943597292, 664.5443117...
[]
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COc1ccccc1CNc1ncnc2ccc(-c3ccoc3)cc12
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[5.406138001892421, 0.6171275825144873, 5.406138001892421, 0.6171275825144873, 0.582839451990585, 331.37500000000006, 314.2390000000001, 331.132076784, 124, 0, 0.1370794770641384, -0.496406522750277, 0.496406522750277, 0.1370794770641384, 1.04, 1.96, 2.8, 1.6784023923799736, 996.9374612221201, 17.062267164498696, 13.76...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [18, 19], [20, 21], [21, 22], [17, 23], [7, 2], [24, 10], [24, 14]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [16, 17], [19, 20], [23, 24], [22, 18]], []], 'node_types': ['C', 'O', 'C', '...
COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
0
CHEMBL1614110
39,810.7
4.4
=
A
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[10.80893435076561, -0.03697567607289787, 10.80893435076561, 0.03697567607289787, 0.7683306980782239, 248.282, 232.15399999999997, 248.116092372, 96, 0, 0.2163828898046353, -0.504202297229088, 0.504202297229088, 0.2163828898046353, 1.5, 2.2777777777777777, 2.9444444444444446, 2.2581927453589565, 574.8651986982551, 13.1...
[]
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OCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1cc(Cl)cc(Cl)c1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
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COc1ccc(-c2csc3c2[N+]2=C(CC=C2)C3[O-])cc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[12.37833090143516, -0.6972237444360461, 12.37833090143516, 0.6972237444360461, 0.7944459665609973, 283.352, 270.248, 283.066699656, 100, 0, 0.23129915570685314, -0.8401884144366505, 0.8401884144366505, 0.23129915570685314, 1.3, 2.1, 2.85, 1.8538784168145013, 740.3374072901929, 13.689869965382487, 10.997867401595103, 1...
[]
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CN(Cc1cc(C(C)(C)C)cc(Br)c1O)Cc1cc(C(C)(C)C)cc(Br)c1O
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[10.521771290344523, -0.0062363578798012576, 10.521771290344523, 0.0062363578798012576, 0.47030183393090164, 513.3140000000002, 482.0660000000002, 511.07215343200005, 154, 0, 0.13376685028841642, -0.5064315447345834, 0.5064315447345834, 0.13376685028841642, 0.7142857142857143, 1.0357142857142858, 1.3214285714285714, 2....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [5, 6], [6, 7], [6, 8], [6, 9], [10, 11], [11, 12], [13, 14], [1, 15], [15, 16], [17, 18], [18, 19], [19, 20], [19, 21], [19, 22], [23, 24], [24, 25], [26, 27], [13, 3], [26, 16]], [[3, 4], [5, 10], [11, 13], [16, 17], [18, 23], [24, 26]], []], 'node_types': ['C', '...
COc1ccc(CNc2cc(-c3ccoc3)ncn2)c(OC)c1
0
CHEMBL1614110
12,589.3
4.899998
=
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...
[5.393732568070591, 0.5783808106575963, 5.393732568070591, 0.5783808106575963, 0.7524823646845779, 311.34100000000007, 294.20500000000004, 311.126991404, 118, 0, 0.12972386960094462, -0.496624429983504, 0.496624429983504, 0.12972386960094462, 1.0869565217391304, 2.0, 2.739130434782609, 1.7476305619672405, 772.514586481...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [16, 17], [5, 19], [19, 20], [20, 21], [22, 2], [18, 8]], [[2, 3], [4, 5], [8, 9], [12, 13], [10, 16], [17, 18], [19, 22], [15, 11]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C...
Oc1c(CN2CCN(c3ccccc3)CC2)cc(Br)c2cccnc12
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[10.614166743883555, 0.2956379312259543, 10.614166743883555, 0.2956379312259543, 0.7235400018787188, 398.30400000000003, 378.1440000000001, 397.07897436, 128, 0, 0.1458704288210392, -0.5053199617539521, 0.5053199617539521, 0.1458704288210392, 1.0, 1.76, 2.52, 1.4871329232625639, 876.7485907353539, 17.225403871315226, 1...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [7, 14], [14, 15], [2, 16], [17, 18], [17, 19], [20, 21], [22, 23], [24, 1], [15, 4], [24, 19], [13, 8]], [[1, 2], [8, 9], [10, 11], [12, 13], [16, 17], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['O', 'C', 'C', 'C',...
COC(=O)NC(c1cccs1)C(C(=O)OC)C(C)=NCc1ccccc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 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, 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, 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...
[12.480704050138574, -0.7486460695389268, 12.480704050138574, 0.4400320452254973, 0.593373263669744, 374.4620000000001, 352.2860000000001, 374.130028184, 138, 0, 0.4068975446681658, -0.46844638626199164, 0.46844638626199164, 0.4068975446681658, 1.1153846153846154, 1.8461538461538463, 2.423076923076923, 2.32431279775045...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [5, 11], [11, 12], [12, 14], [14, 15], [11, 16], [16, 17], [18, 19], [19, 20], [21, 22], [23, 24], [10, 6], [25, 20]], [[2, 3], [6, 7], [8, 9], [12, 13], [16, 18], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'O', 'C', 'O', 'N', '...
C[C@@H](CO)NC(=O)C1=CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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C=CCc1ccccc1OC[C@H](O)CN[C@]1(C)CCC[C@@H](C(C)(C)NC(=O)CBr)C1
1
CHEMBL1614110
631
6.199971
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A
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[]
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O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
1
CHEMBL1614110
6.3
8.200659
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A
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[]
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Cc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
0
CHEMBL1614110
15,848.9
4.800001
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[]
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Cc1noc(C)c1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
0
CHEMBL1614110
19,952.6
4.700001
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A
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[]
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Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CC2
0
CHEMBL1614110
10,000
5
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A
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[]
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CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[4.282530869620065, 0.21961734693877544, 4.282530869620065, 0.21961734693877544, 0.5459652138899507, 429.612, 394.33200000000016, 429.2892461200001, 168, 0, 0.08926560241362043, -0.37739890069131077, 0.37739890069131077, 0.08926560241362043, 0.71875, 1.1875, 1.65625, 1.6719601439240153, 940.193250797498, 22.50142475325...
[]
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O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
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Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[5.943993963201804, 0.741331439699912, 5.943993963201804, 0.741331439699912, 0.5175484914745269, 332.88100000000003, 319.777, 332.020868096, 106, 0, 0.12313761246376102, -0.3978216686198542, 0.3978216686198542, 0.12313761246376102, 1.0952380952380953, 1.8571428571428572, 2.619047619047619, 1.7074076270240774, 738.04271...
[]
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C[C@H](CN(C)C)C(O)(c1ccccc1)c1ccccc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [3, 5], [1, 6], [6, 7], [6, 8], [9, 10], [11, 12], [6, 14], [15, 16], [17, 18], [13, 8], [19, 14]], [[8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
CNCCNS(=O)(=O)c1cccc2cnccc12
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[12.161682728647015, -3.476898148148146, 12.161682728647015, 0.29028061224489865, 0.7819784417856627, 265.338, 250.21799999999996, 265.08849772, 96, 0, 0.2407263188126534, -0.3184493191230668, 0.3184493191230668, 0.2407263188126534, 1.2222222222222223, 2.0555555555555554, 2.8333333333333335, 2.410249613431363, 635.3175...
[]
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Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
0
CHEMBL1614110
10,000
5
=
A
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[]
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CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC(C)(C)C
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
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CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
1
CHEMBL1614110
63.1
7.199971
=
A
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[13.373432539682542, -0.7494749149659861, 13.373432539682542, 0.1491609977324262, 0.5820002002184747, 353.50600000000003, 322.25800000000004, 353.23547923200005, 140, 0, 0.32062516004909575, -0.4634070898759634, 0.4634070898759634, 0.32062516004909575, 0.8846153846153846, 1.3846153846153846, 1.8076923076923077, 2.34741...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [9, 12], [12, 13], [3, 14], [15, 16], [17, 18], [3, 20], [21, 22], [23, 24], [19, 14], [25, 20]], [[4, 5], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'O...
C[C@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1
1
CHEMBL1614110
158.5
6.799971
=
A
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[3.6688950302343155, 0.37351547409087105, 3.6688950302343155, 0.37351547409087105, 0.6016825276163219, 315.46000000000004, 290.26, 315.1986998, 122, 0, 0.029129258398003934, -0.3101644487175469, 0.3101644487175469, 0.029129258398003934, 0.625, 1.0416666666666667, 1.5, 1.668827782433913, 667.2937856355944, 16.6146734073...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [5, 12], [13, 14], [15, 16], [1, 18], [19, 20], [21, 22], [11, 6], [17, 12], [23, 18]], [[6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'C...
Cc1noc(C)c1-c1nc(Nc2ccncc2)c2ccccc2n1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[5.2612365870361, 0.5986167800453515, 5.2612365870361, 0.5986167800453515, 0.6142695759811183, 317.3520000000001, 302.232, 317.12766010000007, 118, 0, 0.16713515918876232, -0.36065783731000217, 0.36065783731000217, 0.16713515918876232, 0.9583333333333334, 1.75, 2.5, 1.9129462656056881, 991.0358793850152, 16.51829709012...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [6, 1], [23, 7], [16, 11], [22, 17]], [[1, 2], [4, 6], [7, 8], [11, 12], [13, 14], [15, 16], [9, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'N', 'O', 'C', 'C'...
CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[13.017406284292107, -4.365560906946188, 13.017406284292107, 0.36338246409675, 0.6825124061934984, 334.3450000000001, 317.20900000000006, 334.140531204, 126, 0, 0.41598950526892453, -0.35229302774183785, 0.41598950526892453, 0.35229302774183785, 1.0, 1.75, 2.4583333333333335, 1.8954564402005085, 891.8636496906495, 16.8...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [10, 12], [10, 13], [14, 15], [16, 17], [17, 18], [19, 20], [4, 22], [22, 23], [23, 1], [21, 5], [16, 7], [21, 17]], [[5, 6], [7, 8], [9, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C',...
C=CC[C@@H]1C=C[C@H](Oc2ccc(C)cc2)[C@H](COC(=O)NCc2cccc3ccccc23)O1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[12.440913476004114, -0.49032977684492685, 12.440913476004114, 0.07924760644998763, 0.4524333772548175, 443.5430000000001, 414.3110000000002, 443.209658408, 170, 0, 0.40699279653614573, -0.4834956301481886, 0.4834956301481886, 0.40699279653614573, 1.0606060606060606, 1.8484848484848484, 2.6666666666666665, 1.3585019654...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [11, 13], [6, 15], [15, 16], [16, 17], [17, 18], [18, 20], [20, 21], [21, 22], [23, 24], [25, 26], [27, 28], [29, 30], [15, 32], [32, 3], [14, 8], [31, 22], [31, 26]], [[0, 1], [4, 5], [8, 9], [10, 11], [13, 14], [18, 19], [22, 23]...
Cc1c(O)c(Br)c(C)c(O)c1Br
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[9.504421296296297, 0.16405092592592596, 9.504421296296297, 0.16405092592592596, 0.7215228554587793, 295.95799999999997, 287.894, 293.889103696, 66, 0, 0.1338347165580875, -0.5064375405266719, 0.5064375405266719, 0.1338347165580875, 0.8333333333333334, 1.0833333333333333, 1.3333333333333333, 3.6035674514745475, 229.322...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [2, 4], [4, 5], [6, 7], [6, 8], [8, 9], [10, 11], [10, 1]], [[1, 2], [4, 6], [8, 10]], []], 'node_types': ['C', 'C', 'C', 'O', 'C', 'Br', 'C', 'C', 'C', 'O', 'C', 'Br'], 'node_features': [[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...
COc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [9, 16], [8, 18], [18, 19], [19, 20], [17, 2], [16, 5], [20, 7], [15, 10]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C',...
O[C@@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[]
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