Datasets:
alxfgh
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FS-Mol

Dataset card Data Studio Files
xet
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SMILES
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Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ccccc1)N(C)S2(=O)=O
0
CHEMBL763161
3
8.522879
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccccn2)c2ccc(Cl)cc2S1(=O)=O
0
CHEMBL763161
-12
null
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B
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[]
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Cc1cnc(NC(=O)C2CSc3ccccc3C2=O)s1
0
CHEMBL763161
7
8.154902
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3cc(Cl)ccc3SC2C)s1
1
CHEMBL763161
60
7.221849
=
B
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[]
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CN1C(C(=O)Nc2ccccc2)C(=O)c2c(c3ccccc3n2C)S1(=O)=O
0
CHEMBL763161
4
8.39794
=
B
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[]
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CN1C(C(=O)Nc2ccc(Cl)cc2)C(=O)c2cc(Cl)ccc2S1(=O)=O
0
CHEMBL763161
-34
null
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3cc(F)ccc3S(=O)(=O)N2C)s1
1
CHEMBL763161
72
7.142668
=
B
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[]
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CN1C(=O)C(C(=O)Nc2nccs2)c2ccc(Cl)cc2S1(=O)=O
0
CHEMBL763161
37
7.431798
=
B
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[]
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CC1(C)Sc2ccccc2C(=O)C1C(=O)Nc1ccccn1
0
CHEMBL763161
26
7.585027
=
B
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[]
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Cc1coc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
0
CHEMBL763161
-7
null
=
B
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[]
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Cc1ccc2c(c1)C(=O)C(C(=O)Nc1ccc(Cl)cc1)N(C)S2(=O)=O
0
CHEMBL763161
-12
null
=
B
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[]
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COc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ccccc1)C2=O
0
CHEMBL763161
1
9
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B
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[]
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Cc1cc2c(s1)C(C(=O)Nc1ccc(Cl)cc1)C(=O)N(S)S2(=O)=O
1
CHEMBL763161
57
7.244125
=
B
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[]
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CN1C(c2c[nH]c3ccccc23)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
11
7.958607
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B
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CN1C(C(=O)Nc2nccs2)C(=O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O
0
CHEMBL763161
3
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CN1C(=O)C(C(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O
0
CHEMBL763161
41
7.387216
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B
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CN1C(=O)C(C(=O)Nc2ccc(Br)cc2)c2ccc(Cl)cc2S1(=O)=O
1
CHEMBL763161
100
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B
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Cn1c(O)c(C(=O)Nc2ccccc2)c2ccccc2c1=O
1
CHEMBL763161
75
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B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(Br)cc2)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
100
7
=
B
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[]
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COc1ccc2c(c1)C(=O)C(C(=O)Nc1ccc(Cl)cc1)N(C)S2(=O)=O
0
CHEMBL763161
5
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=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3cc(Cl)ccc3S(=O)(=O)N2C)s1
1
CHEMBL763161
76
7.119186
=
B
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[]
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CN1C(C(=O)Nc2nccs2)C(=O)c2ccc3ccccc3c2S1(=O)=O
0
CHEMBL763161
43
7.366532
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B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
99
7.004365
=
B
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[]
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CC1Sc2ccc(Cl)cc2C(=O)C1C(=O)Nc1cccc(Cl)c1
0
CHEMBL763161
23
7.638272
=
B
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[]
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CN1C(C(=O)Nc2nccs2)C(=O)c2c(c3ccccc3n2C)S1(=O)=O
0
CHEMBL763161
-1
null
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3c(c4ccccc4n3C)S(=O)(=O)N2C)s1
0
CHEMBL763161
23
7.638272
=
B
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[]
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Cc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ccccc1)C2=O
0
CHEMBL763161
-6
null
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B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3ccc(Cl)cc3S(=O)(=O)N2C)s1
1
CHEMBL763161
66
7.180456
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(F)ccc2S1(=O)=O
1
CHEMBL763161
95
7.022276
=
B
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[]
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Cn1c(O)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
1
CHEMBL763161
60
7.221849
=
B
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[]
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CCc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1
0
CHEMBL763161
1
9
=
B
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[]
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CN1C(C(=O)Nc2ccc(Cl)cc2)C(=O)c2cc(F)ccc2S1(=O)=O
0
CHEMBL763161
-42
null
=
B
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[]
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Cc1cc2c(s1)C(C(=O)Nc1ccccn1)C(=O)N(S)S2(=O)=O
0
CHEMBL763161
25
7.60206
=
B
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[]
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O=C(Nc1ccccn1)C1CSc2ccc(Cl)cc2C1=O
1
CHEMBL763161
66
7.180456
=
B
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[]
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CN1C(c2nc3ccccc3[nH]2)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
22
7.657577
=
B
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[]
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CCN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
100
7
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 8], [8, 9], [10, 11], [12, 13], [12, 14], [15, 16], [5, 17], [18, 19], [19, 20], [21, 22], [23, 24], [24, 2], [15, 9], [23, 17]], [[3, 4], [6, 7], [9, 10], [11, 12], [14, 15], [17, 18], [19, 21], [22, 23], [24, 25], [24, 26]], []], 'node_types': ['C', 'C...
Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)s1
0
CHEMBL763161
22
7.657577
=
B
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[]
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CN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
35
7.455932
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 11], [11, 13], [14, 15], [16, 17], [18, 19], [19, 1], [10, 6], [18, 13]], [[3, 4], [6, 7], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [19, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'N', 'C', 'N', 'C', 'C', 'S', 'C...
Cc1cnc(NC(=O)C2C(=O)c3cc(C)sc3S(=O)(=O)N2C)s1
0
CHEMBL763161
-10
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [13, 14], [13, 15], [15, 16], [16, 17], [17, 20], [20, 21], [4, 22], [22, 1], [20, 8]], [[1, 2], [3, 4], [6, 7], [9, 10], [12, 13], [17, 18], [17, 19], [16, 11]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O', 'C', 'C'...
Cc1cnc(NC(=O)C2C(=O)c3sccc3S(=O)(=O)N2C)s1
1
CHEMBL763161
77
7.113509
=
B
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CN1C(=O)C(C(=O)Nc2ccccc2)c2ccccc2S1(=O)=O
0
CHEMBL763161
23
7.638272
=
B
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[]
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O=C(Nc1cccc(Cl)c1)C1C[S+]([O-])c2ccccc2C1=O
0
CHEMBL763161
17
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B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc3ccccc3cc2S1(=O)=O
1
CHEMBL763161
93
7.031517
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(F)cc2F)c2cc(F)ccc2S1(=O)=O
1
CHEMBL763161
56
7.251812
=
B
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[]
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Cc1ccc2c(=O)n(C)c(O)c(C(=O)Nc3ccc(Cl)cc3Cl)c2c1
1
CHEMBL763161
100
7
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)c(Cl)cc2S1(=O)=O
1
CHEMBL763161
99
7.004365
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1
1
CHEMBL763161
77
7.113509
=
B
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[]
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COc1ccc2c(c1)C(=O)C(C(=O)Nc1ccccc1)N(C)S2(=O)=O
0
CHEMBL763161
24
7.619789
=
B
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[]
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CN1C(C(=O)Nc2ccccc2)C(=O)c2cc(Cl)ccc2S1(=O)=O
0
CHEMBL763161
-6
null
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccccn2)c2ccccc2S1(=O)=O
0
CHEMBL763161
1
9
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B
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[]
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CN1C(C(=O)Nc2ccccc2)C(=O)c2c(ccc3ccccc23)S1(=O)=O
0
CHEMBL763161
-5
null
=
B
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[]
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Cc1cnc(NC(=O)C2NS(=O)(=O)c3ccccc3C2=O)s1
0
CHEMBL763161
31
7.508638
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B
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[]
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CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(F)ccc2S1(=O)=O
1
CHEMBL763161
85
7.070581
=
B
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[]
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Cc1cnc(NC(=O)c2c(=O)n(C)c(O)c3ccc(Cl)cc23)s1
0
CHEMBL763161
13
7.886057
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [11, 13], [13, 14], [15, 16], [17, 18], [18, 19], [20, 21], [4, 22], [22, 1], [21, 15]], [[1, 2], [3, 4], [6, 7], [9, 10], [13, 15], [16, 17], [18, 20], [21, 8]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O', 'C', 'C'...
CN1C(=O)C(C(=O)Nc2ccccn2)c2cc(Cl)ccc2S1(=O)=O
0
CHEMBL763161
42
7.376751
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [4, 14], [15, 16], [16, 17], [18, 19], [20, 21], [21, 1], [13, 8], [20, 14]], [[2, 3], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 18], [19, 20], [21, 22], [21, 23]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C', 'O', 'N...
CN1C(=O)C(C(=O)Nc2nccs2)c2cc3ccccc3cc2S1(=O)=O
0
CHEMBL763161
6
8.221849
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [4, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [23, 1], [12, 8], [22, 13], [20, 15]], [[2, 3], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [23, 25]], []], 'node_types': ['C', 'N...
Cc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ncc(C)s1)C2=O
1
CHEMBL763161
68
7.167491
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [7, 10], [10, 11], [10, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [19, 21], [12, 22], [6, 1], [21, 16], [22, 4]], [[1, 2], [3, 4], [5, 6], [7, 8], [7, 9], [13, 14], [16, 17], [18, 19], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'S...
Cc1cnc(NC(=O)C2C(=O)N(C)S(=O)(=O)c3cc(Cl)ccc32)s1
1
CHEMBL763161
52
7.283997
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [11, 13], [13, 16], [17, 18], [18, 19], [20, 21], [4, 23], [23, 1], [22, 8], [22, 16]], [[1, 2], [3, 4], [6, 7], [9, 10], [13, 14], [13, 15], [16, 17], [18, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O'...
Cn1c(O)c(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2c1=O
1
CHEMBL763161
100
7
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [11, 13], [14, 15], [4, 16], [17, 18], [18, 19], [20, 21], [22, 23], [23, 1], [14, 8], [22, 16]], [[2, 4], [5, 6], [8, 9], [10, 11], [13, 14], [16, 17], [18, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C...
Cc1ccc2c(=O)n(C)c(O)c(C(=O)Nc3ccccn3)c2c1
0
CHEMBL763161
28
7.552842
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [7, 8], [7, 9], [9, 10], [11, 12], [12, 14], [14, 15], [16, 17], [18, 19], [11, 21], [22, 1], [21, 4], [20, 15]], [[1, 2], [3, 4], [5, 6], [9, 11], [12, 13], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'O', 'N', 'C', 'C...
CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O
1
CHEMBL763161
62
7.207608
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [19, 20], [20, 1], [11, 6], [19, 14]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [20, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'N', 'C', 'C', 'C', 'C...
CN1C(C(=O)Nc2ccccn2)C(=O)c2c(ccc3ccccc23)S1(=O)=O
0
CHEMBL763161
-3
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [19, 20], [21, 22], [15, 24], [24, 1], [11, 6], [23, 14], [23, 18]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [24, 26]], []], 'node_types'...
Cc1cnc(NC(=O)C2C(=O)c3sc(C)cc3S(=O)(=O)N2C)s1
1
CHEMBL763161
58
7.236572
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [12, 13], [13, 14], [15, 16], [16, 17], [17, 20], [20, 21], [4, 22], [22, 1], [20, 8]], [[1, 2], [3, 4], [6, 7], [9, 10], [13, 15], [17, 18], [17, 19], [16, 11]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O', 'C', 'C'...
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21
1
CHEMBL763161
85
7.070581
=
B
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[]
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O=C(Nc1cccc(Cl)c1)C1CS(=O)(=O)c2ccc(Cl)cc2C1=O
1
CHEMBL763161
56
7.251812
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [1, 10], [10, 11], [11, 12], [12, 15], [16, 17], [18, 19], [18, 20], [21, 22], [9, 3], [22, 10], [21, 15]], [[0, 1], [3, 4], [5, 6], [7, 9], [12, 13], [12, 14], [15, 16], [17, 18], [20, 21], [22, 23]], []], 'node_types': ['O', 'C', 'N', 'C', 'C', 'C', 'C', '...
CN1C(C(=O)Nc2nccs2)C(=O)c2sc3cc(Cl)ccc3c2S1(=O)=O
0
CHEMBL763161
37
7.431798
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)N(C)S(=O)(=O)c3ccccc32)s1
0
CHEMBL763161
10
8
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [11, 13], [13, 16], [17, 18], [19, 20], [4, 22], [22, 1], [21, 8], [21, 16]], [[1, 2], [3, 4], [6, 7], [9, 10], [13, 14], [13, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O', 'C', 'C'...
CN1C(=O)C(C(=O)Nc2nccs2)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
88
7.055517
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [4, 13], [14, 15], [15, 16], [17, 18], [19, 20], [20, 1], [12, 8], [19, 13]], [[2, 3], [5, 6], [8, 9], [10, 11], [13, 14], [15, 17], [18, 19], [20, 21], [20, 22]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C', 'O', 'N', 'C', 'N...
O=C(Nc1cccc(Cl)c1)C1CS(=O)(=O)c2ccccc2C1=O
0
CHEMBL763161
28
7.552842
=
B
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[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [1, 10], [10, 11], [11, 12], [12, 15], [16, 17], [18, 19], [20, 21], [9, 3], [21, 10], [20, 15]], [[0, 1], [3, 4], [5, 6], [7, 9], [12, 13], [12, 14], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', ...
COc1ccc2c(c1)C(=O)C(C(=O)Nc1ccccn1)N(C)S2(=O)=O
0
CHEMBL763161
26
7.585027
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 10], [10, 11], [11, 13], [13, 14], [15, 16], [17, 18], [10, 20], [20, 21], [20, 22], [7, 2], [19, 14], [22, 5]], [[2, 3], [4, 5], [6, 7], [8, 9], [11, 12], [14, 15], [16, 17], [18, 19], [22, 23], [22, 24]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C...
COc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ncc(C)s1)C2=O
1
CHEMBL763161
70
7.154902
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 11], [11, 12], [11, 13], [13, 14], [14, 16], [16, 17], [18, 19], [20, 21], [20, 22], [13, 23], [7, 2], [22, 17], [23, 5]], [[2, 3], [4, 5], [6, 7], [8, 9], [8, 10], [14, 15], [17, 18], [19, 20], [23, 24]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C'...
CN1C(=O)C(C(=O)Nc2nccs2)c2c(ccc3ccccc23)S1(=O)=O
0
CHEMBL763161
-3
null
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3ccccc3SC2(C)C)s1
0
CHEMBL763161
28
7.552842
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [12, 13], [14, 15], [16, 17], [17, 18], [18, 19], [18, 20], [4, 21], [21, 1], [18, 8], [16, 11]], [[1, 2], [3, 4], [6, 7], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'N', 'C', 'O', 'C', 'C', 'O', 'C'...
CN1C(C(=O)Nc2ccccc2)C(=O)c2ccc3ccccc3c2S1(=O)=O
0
CHEMBL763161
-29
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [24, 1], [11, 6], [23, 14], [22, 17]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [24, 26]], []], 'node_types'...
CN1C(C(=O)Nc2ccccn2)C(=O)c2c(c3ccccc3n2C)S1(=O)=O
0
CHEMBL763161
-11
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [17, 18], [19, 20], [21, 22], [22, 23], [15, 24], [24, 1], [11, 6], [22, 14], [21, 16]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [24, 25], [24, 26]], []], 'node_types'...
CCn1c2c(c3ccccc31)S(=O)(=O)N(C)C(C(=O)Nc1ccccn1)C2=O
0
CHEMBL763161
-3
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [4, 11], [11, 14], [14, 15], [14, 16], [16, 17], [17, 19], [19, 20], [21, 22], [23, 24], [16, 26], [10, 2], [25, 20], [26, 3], [10, 5]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [11, 13], [17, 18], [20, 21], [22, 23], [24, 25], [26, 27]], []], 'no...
Cc1nnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1
0
CHEMBL763161
23
7.638272
=
B
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[]
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CN1C(C(=O)Nc2ccccn2)C(=O)c2ccc(F)cc2S1(=O)=O
1
CHEMBL763161
62
7.207608
=
B
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[]
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Cc1cnc(NC(=O)C2C(=O)c3ccc4ccccc4c3S(=O)(=O)N2C)s1
1
CHEMBL763161
67
7.173925
=
B
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[13.11566701835055, -4.026879067985218, 13.11566701835055, 0.0298790102460742, 0.6654895295112861, 401.4690000000001, 386.34900000000005, 401.05039796, 138, 0, 0.25212788474963194, -0.30014888116753347, 0.30014888116753347, 0.25212788474963194, 1.2222222222222223, 1.962962962962963, 2.6666666666666665, 1.83024368679976...
[]
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CCn1c2c(c3ccccc31)S(=O)(=O)N(C)C(C(=O)Nc1nccs1)C2=O
0
CHEMBL763161
17
7.769551
=
B
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[13.229443499622072, -4.028805508314436, 13.229443499622072, 0.036343878600823, 0.6724872886546301, 404.47300000000007, 388.3450000000001, 404.061296992, 140, 0, 0.25219276218887937, -0.33714449227141974, 0.33714449227141974, 0.25219276218887937, 1.3333333333333333, 2.074074074074074, 2.740740740740741, 1.9183936648361...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [4, 11], [11, 14], [14, 15], [14, 16], [16, 17], [17, 19], [19, 20], [21, 22], [23, 24], [16, 25], [10, 2], [24, 20], [25, 3], [10, 5]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [11, 13], [17, 18], [20, 21], [22, 23], [25, 26]], []], 'node_types':...
Cc1cnc(NC(=O)c2c(=O)n(Cc3ccccc3)c(O)c3ccc(Cl)cc23)s1
1
CHEMBL763161
75
7.124939
=
B
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[13.23832703451751, -0.6047242693373642, 13.23832703451751, 0.09344057067271305, 0.5063602711271878, 425.8970000000001, 409.7690000000001, 425.06009005199996, 146, 0, 0.2666620409595222, -0.49392078163880565, 0.49392078163880565, 0.2666620409595222, 1.206896551724138, 1.9655172413793103, 2.6551724137931036, 1.898104654...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [11, 12], [12, 13], [14, 15], [16, 17], [11, 19], [19, 20], [21, 22], [23, 24], [24, 25], [26, 27], [4, 28], [28, 1], [18, 13], [27, 21]], [[1, 2], [3, 4], [6, 7], [9, 10], [13, 14], [15, 16], [17, 18], [19, 21], [22, 23], [24, 26], [27, 8]]...
CC1Sc2ccc(Cl)cc2C(=O)C1C(=O)Nc1ccccn1
0
CHEMBL763161
0
null
=
B
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[12.657824703955654, -0.751877047115143, 12.657824703955654, 0.14825207860922207, 0.8524337111258546, 332.812, 319.7080000000001, 332.03862633600005, 112, 0, 0.23712925322634168, -0.31002835242032983, 0.31002835242032983, 0.23712925322634168, 1.3181818181818181, 2.1363636363636362, 2.8636363636363638, 1.875511620431123...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [6, 8], [9, 10], [10, 12], [12, 13], [13, 15], [15, 16], [17, 18], [19, 20], [12, 1], [21, 16], [9, 3]], [[3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'S', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C', 'C', '...
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc3cc(Cl)ccc3c2S1(=O)=O
0
CHEMBL763161
-17
null
=
B
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[13.028667013101536, -4.037672246367682, 13.028667013101536, 0.03383104476358478, 0.6415846182376321, 421.88700000000017, 409.79100000000017, 420.9957755439999, 138, 0, 0.2515338057263874, -0.3088832953011573, 0.3088832953011573, 0.2515338057263874, 1.2962962962962963, 2.074074074074074, 2.7777777777777777, 1.825602149...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [14, 15], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [23, 24], [24, 1], [11, 6], [22, 16]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [16, 17], [18, 20], [21, 22], [24, 25], [24, 26], [23, 14]], []], 'node_types'...
CCN1C(C(=O)Nc2ncc(C)s2)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
30
7.522879
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [6, 7], [8, 9], [10, 11], [10, 12], [3, 13], [13, 15], [16, 17], [18, 19], [20, 21], [21, 2], [12, 7], [20, 15]], [[4, 5], [7, 8], [9, 10], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [21, 23]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'O', 'N', 'C...
CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
1
CHEMBL763161
72
7.142668
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [9, 10], [8, 11], [11, 12], [12, 13], [13, 14], [14, 16], [16, 17], [17, 18], [18, 20], [20, 21], [21, 22], [22, 24], [25, 26], [27, 28], [20, 30], [30, 31], [31, 32], [32, 33], [33, 34], [34, 35], [16, 36], [36, 37], [36, 38], [36, 3...
O=C(Nc1cccc(Cl)c1)C1CSc2ccc(Cl)cc2C1=O
1
CHEMBL763161
52
7.283997
=
B
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[12.508689828812184, -0.7268997228521041, 12.508689828812184, 0.19835364701436098, 0.8076655884278031, 352.2420000000001, 341.15400000000005, 350.988754952, 112, 0, 0.23569802781542476, -0.32537764827227705, 0.32537764827227705, 0.23569802781542476, 1.1363636363636365, 1.9090909090909092, 2.6818181818181817, 1.80883935...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [7, 8], [1, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [16, 18], [19, 20], [9, 3], [20, 10], [19, 13]], [[0, 1], [3, 4], [5, 6], [7, 9], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', 'C', ...
Cc1cc2c(s1)S(=O)(=O)N(C)C(C(=O)Nc1nccs1)C2=O
0
CHEMBL763161
-7
null
=
B
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[12.520917422524565, -3.852763841647769, 12.520917422524565, 0.0038901748971191807, 0.8182660462397342, 357.4380000000001, 346.3500000000001, 356.99116883199997, 116, 0, 0.25370587359024593, -0.30015687940862124, 0.30015687940862124, 0.25370587359024593, 1.4545454545454546, 2.1818181818181817, 2.8181818181818183, 2.024...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 9], [9, 10], [9, 11], [11, 12], [12, 14], [14, 15], [16, 17], [18, 19], [11, 20], [5, 1], [19, 15], [20, 3]], [[1, 2], [3, 4], [6, 7], [6, 8], [12, 13], [15, 16], [17, 18], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'S', 'S', 'O', 'O', 'N', 'C', 'C'...
Cc1cc2c(o1)C(=O)C(C(=O)Nc1ncc(C)s1)N(C)S2(=O)=O
0
CHEMBL763161
-12
null
=
B
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[12.487437484252961, -3.9731985124296636, 12.487437484252961, 0.2114416152263372, 0.810157977121815, 355.39700000000005, 342.29300000000006, 355.02966251600003, 122, 0, 0.25226342066115803, -0.4567018558468346, 0.4567018558468346, 0.25226342066115803, 1.434782608695652, 2.130434782608696, 2.739130434782609, 1.995736896...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 8], [8, 9], [9, 11], [11, 12], [13, 14], [15, 16], [15, 17], [8, 18], [18, 19], [18, 20], [5, 1], [17, 12], [20, 3]], [[1, 2], [3, 4], [6, 7], [9, 10], [12, 13], [14, 15], [20, 21], [20, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'C', 'C',...
CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
97
7.013228
=
B
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[12.81661789021164, -4.010091125254815, 12.81661789021164, 0.06142048794826582, 0.6094199658097418, 522.6020000000001, 511.5140000000002, 519.849479712, 136, 0, 0.2660745879808904, -0.32407429171738644, 0.32407429171738644, 0.2660745879808904, 1.1923076923076923, 1.8846153846153846, 2.5384615384615383, 2.07198031559628...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [11, 13], [14, 15], [4, 16], [17, 18], [18, 19], [20, 21], [22, 23], [23, 1], [14, 8], [22, 16]], [[2, 3], [5, 6], [8, 9], [10, 11], [13, 14], [16, 17], [18, 20], [21, 22], [23, 24], [23, 25]], []], 'node_types': ['C', 'N', 'C', 'O...
CN1C(C(=O)Nc2ccccc2)C(=O)c2cc(F)ccc2S1(=O)=O
0
CHEMBL763161
-39
null
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [16, 17], [18, 19], [20, 21], [21, 1], [11, 6], [20, 14]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 18], [19, 20], [21, 22], [21, 23]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'N', 'C', 'C...
Cc1nc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)sc1C
1
CHEMBL763161
74
7.130768
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 7], [7, 8], [8, 10], [11, 12], [13, 14], [15, 16], [16, 19], [19, 20], [3, 21], [21, 22], [22, 23], [19, 7], [15, 10]], [[2, 3], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [16, 18], [22, 1]], []], 'node_types': ['C', 'C', 'N', 'C', 'N', 'C', 'O', 'C...
CN1C(C(=O)Nc2ccccn2)C(=O)c2ccc3ccccc3c2S1(=O)=O
0
CHEMBL763161
16
7.79588
=
B
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[]
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Cc1csc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
1
CHEMBL763161
71
7.148742
=
B
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [5, 6], [6, 8], [8, 9], [9, 11], [12, 13], [14, 15], [16, 17], [17, 20], [20, 21], [22, 1], [20, 8], [16, 11]], [[1, 2], [6, 7], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [17, 19], [4, 22]], []], 'node_types': ['C', 'C', 'C', 'S', 'C', 'N', 'C', 'O', 'C', 'C'...
COc1ccc2c(c1)c1c(n2C)C(=O)C(C(=O)Nc2nccs2)N(C)S1(=O)=O
0
CHEMBL763161
1
9
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [9, 10], [10, 11], [9, 12], [12, 14], [14, 15], [15, 17], [17, 18], [19, 20], [21, 22], [14, 23], [23, 24], [23, 25], [7, 2], [25, 8], [10, 5], [22, 18]], [[2, 3], [4, 5], [6, 7], [8, 9], [12, 13], [15, 16], [18, 19], [20, 21], [25, 26], [25, 27]], []], 'nod...
Cn1c(C(=O)Nc2nccs2)c(O)c2ccccc2c1=O
0
CHEMBL763161
-5
null
=
B
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[]
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Cc1ccc2c(=O)n(C)c(O)c(C(=O)Nc3ccccc3)c2c1
0
CHEMBL763161
2
8.69897
=
B
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[]
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CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
1
CHEMBL763161
100
7
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [11, 13], [4, 15], [16, 17], [17, 18], [19, 20], [21, 22], [22, 1], [14, 8], [21, 15]], [[2, 3], [5, 6], [8, 9], [10, 11], [13, 14], [15, 16], [17, 19], [20, 21], [22, 23], [22, 24]], []], 'node_types': ['C', 'N', 'C', 'O', 'C', 'C...
CN1C(C(=O)Nc2ccccn2)C(=O)c2cc(Cl)ccc2S1(=O)=O
0
CHEMBL763161
39
7.408935
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [7, 8], [9, 10], [2, 12], [12, 14], [15, 16], [16, 17], [18, 19], [20, 21], [21, 1], [11, 6], [20, 14]], [[3, 4], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 18], [19, 20], [21, 22], [21, 23]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'N', 'C', 'C...
CCCc1csc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
0
CHEMBL763161
20
7.69897
=
B
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [11, 13], [14, 15], [16, 17], [18, 19], [19, 22], [22, 23], [24, 3], [22, 10], [18, 13]], [[3, 4], [8, 9], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [19, 21], [6, 24]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', '...
CN1C(C(=O)Nc2ncc(-c3ccccc3)s2)C(=O)c2ccccc2S1(=O)=O
0
CHEMBL763161
19
7.721246
=
B
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[]
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