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liuganghuggingface
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demodiff_downstream

Tasks:
Graph Machine Learning
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Formats:
csv
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10K - 100K
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chemistry
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in-context-learning
drug-discovery
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Upload JNK3/positive.csv

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1
+ smiles,score
2
+ c1ccc(Nc2nccc(-c3ccnc(Nc4ccc(-n5cc(-c6ccc(Nc7ccnc(-c8ccnc(Nc9ccccc9)n8)n7)[nH]6)cn5)cc4)c3)n2)cc1,0.95
3
+ CN1CCN(S(=O)(=O)c2ccc(-c3ccnc(NC4CCN(S(N)(=O)=O)CC4)n3)cc2)CC1,0.78
4
+ Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1,0.97
5
+ c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(N3CCOCC3)cc2n1,0.96
6
+ CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1,0.99
7
+ O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21,0.89
8
+ CS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1,0.82
9
+ Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5ccccn5)n4)ccn3)cc2)n1,0.98
10
+ COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1,0.83
11
+ CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2,0.89
12
+ Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1,0.76
13
+ Cc1ccc(-c2cccc3cnc(N[C@H]4CC[C@@H](C(=O)N5CCCC5)CC4)nc23)cn1,0.86
14
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCO)c2)[nH]1,0.87
15
+ CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC)cc32)c1C,0.85
16
+ O=C(Cn1c(=O)ccc2ccc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1,1.0
17
+ N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2S(=O)(=O)c1ccccc1,0.95
18
+ COc1ccc(CNc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1,0.87
19
+ CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)C1,0.97
20
+ CS(=O)(=O)Nc1ccc(-c2cnc3cccc(NC(=O)c4ccccn4)c3c2)cc1,0.83
21
+ c1ccc(Nc2nccc(-c3nccc(-c4ccnc(Nc5nccc(-c6cnn(-c7ccc(Nc8cc(-c9ccc(NNc%10cc(-n%11cccn%11)ccn%10)cc9)ncn8)cc7)c6)n5)c4)n3)n2)cc1,0.95
22
+ Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1,0.77
23
+ CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,0.92
24
+ N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1,0.96
25
+ COc1ccc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cc1,0.76
26
+ O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1,0.95
27
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)c2)[nH]1,0.89
28
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(CO)C(C)C)c2)[nH]1,0.85
29
+ Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1,0.97
30
+ COc1cc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)ccc1O,0.82
31
+ c1ccc(Nc2nccc(-c3nccc(-c4ccnc(Nc5nccc(-c6cnn(-c7ccc(Nc8cc(-c9ccc(-c%10cc(-n%11cccn%11)ccn%10)cc9)ncn8)cc7)c6)n5)c4)n3)n2)cc1,0.95
32
+ Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1C1CCCC1,0.98
33
+ CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2F)ncc1C(F)(F)F,0.99
34
+ NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1,0.77
35
+ O=C(NC(CO)c1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.99
36
+ Cc1cccc(NC(=O)c2ccc(C#N)o2)c1N1CCC2(CC1)OCCO2,0.91
37
+ CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN(C)C)cc32)c1C,0.84
38
+ C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,0.85
39
+ c1ccc(Nc2nccc(-c3ccnc(Nc4ccc(-n5cc(-c6ccnc(Nc7ccc(-c8ccnc(-c9cc(-c%10ccc(Nc%11cc(-n%12cccn%12)ccn%11)cc%10)ncn9)n8)[nH]7)n6)cn5)cc4)c3)n2)cc1,0.96
40
+ c1ccc(Nc2nccc(-c3ccnc(Nc4ccc(-n5cc(-c6ccnc(Nc7ccc(-c8ccnc(-c9cc(-n%10cccn%10)ccn9)n8)[nH]7)n6)cn5)cc4)c3)n2)cc1,0.95
41
+ CCC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,0.81
42
+ CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N,0.99
43
+ NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1,0.92
44
+ COC(=O)c1ccc(C(=O)N(C)[C@H]2C[C@@H]3O[C@](C)([C@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)cc1,0.82
45
+ c1ccc(Nc2nccc(-c3nccc(-c4cn(-c5ccc(Nc6cccc(-c7cnn(-c8ccc(Nc9cc(Nc%10cc(-c%11cc(Nc%12ccc(-c%13ccccc%13)[nH]%12)ccn%11)ccn%10)ncn9)cc8)c7)c6)[nH]5)[nH]4)n3)n2)cc1,0.95
46
+ c1ccc(Nc2nccc(-c3nccc(Nc4nccc(-c5ccnc(Nc6ccc(-n7cc(-c8ccnc(Nc9ccc(-c%10ccnc(-c%11cc(-n%12cccn%12)ccn%11)n%10)[nH]9)n8)cn7)cc6)c5)n4)n3)n2)cc1,0.95
47
+ COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2,0.92
48
+ Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2-c2cnn(C)c2)cn1,1.0
49
+ CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,0.76
50
+ C[C@]1(O)CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1,0.88
51
+ O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncn[nH]1,0.97
52
+ c1ccc2cc(-c3cnnn3-c3ccncc3)ccc2c1,0.81
53
+ C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,0.76
54
+ c1ccc(-c2cc(-c3cc(Nc4ccc(Nc5nccc(-c6nccc(-c7cnn(-c8ccc(Nc9cc(Nc%10cc(-c%11cc(-n%12cccn%12)ccn%11)ccn%10)ncn9)cc8)c7)n6)n5)[nH]4)ncn3)ncn2)cc1,0.95
55
+ Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(Cc2ccccc2)n1,0.95
56
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C(C)(C)C)c2)[nH]1,0.89
57
+ Cc1cnc(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)cn1,0.94
58
+ CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,0.86
59
+ NC(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4N)cc3)n2)cc1,0.8
60
+ CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1,0.87
61
+ c1ccc(Nc2nccc(-c3nccc(-c4ccnc(Nc5nccc(-c6cnn(-c7ccc(Nc8cc(-c9cc(-c%10ccc(-c%11cc(-n%12cccn%12)ccn%11)cc%10)ncn9)ncn8)cc7)c6)n5)c4)n3)n2)cc1,0.95
62
+ C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cscn2)CC1,0.79
63
+ c1ccc(-c2cc(-c3cc(Nc4ccc(Nc5nccc(-c6cnn(-c7ccc(Nc8cc(-c9ccnc(-c%10cc(-c%11ccc(-c%12cc(-n%13cccn%13)ccn%12)cc%11)ncn%10)n9)ccn8)cc7)c6)n5)[nH]4)ncn3)ncn2)cc1,0.95
64
+ C=CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0.77
65
+ O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1cccnc1,0.93
66
+ Cc1cccc(NC(=O)c2ccc(Br)o2)c1N1CCC2(CC1)OCCO2,0.9
67
+ CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1,1.0
68
+ CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,0.77
69
+ N#Cc1ccc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3ncn[nH]3)c2c1,0.98
70
+ Fc1ccc(Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)cc1,0.77
71
+ C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,0.79
72
+ CCOC(=O)c1sccc1NC(=O)Cc1ccccc1,0.85
73
+ O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1,0.95
74
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCC(C)CC3)c2)[nH]1,0.88
75
+ N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1,0.99
76
+ O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1,0.89
77
+ N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1ncco1,0.91
78
+ Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1,0.98
79
+ N#Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1,0.78
80
+ CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2,0.86
81
+ NC(=O)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1,0.91
82
+ CCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1,0.96
83
+ Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1,0.88
84
+ O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1,1.0
85
+ O=C(NC(CO)c1ccc(F)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.99
86
+ O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,0.76
87
+ CCO[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1,0.82
88
+ CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1,1.0
89
+ N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1,0.99
90
+ C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc[nH]2)CC1,0.88
91
+ c1ccc(Nc2nccc(-c3ccc(NNc4ccc(Nc5nccc(-c6cnn(-c7ccc(Nc8cc(-c9ccnc(-c%10cc(-c%11ccnc(Nc%12ccccc%12)n%11)ccn%10)n9)ccn8)cc7)c6)n5)[nH]4)cc3)n2)cc1,0.95
92
+ COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12,0.97
93
+ CNC(=O)c1ccccc1Nc1cc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F,0.95
94
+ Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1,0.77
95
+ CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C,0.85
96
+ NS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,0.82
97
+ S=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1,0.85
98
+ Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1,0.81
99
+ C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)cc1,0.77
100
+ CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.8
101
+ Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.81
102
+ O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1,0.96
103
+ CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,0.85
104
+ COC(=O)N(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,0.8
105
+ Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,0.85
106
+ Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,0.81
107
+ Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1,0.81
108
+ COc1cc2c(cc1Cl)C(c1cccc(C)c1)=NCC2,0.96
109
+ N#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,0.86
110
+ COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1,0.77
111
+ C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(C)n2)CC1,0.96
112
+ CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(I)cc32)c1C,0.79
113
+ NC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1,0.99
114
+ Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,0.85
115
+ c1ccc(Nc2nccc(-c3nccc(-c4cn(-c5ccc(Nc6cccc(-c7cnn(-c8ccc(Nc9cc(-c%10cnc(NNc%11cc(-n%12cccn%12)ccn%11)[nH]%10)ccn9)cc8)c7)c6)[nH]5)[nH]4)n3)n2)cc1,0.95
116
+ COc1cc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)cc(Cl)c1O,0.78
117
+ CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(Br)cc5F)n(C5CCCC5)c4n3)cc2)CC1,0.84
118
+ Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1,1.0
119
+ [2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,0.8
120
+ COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,0.83
121
+ Nc1ccc2cc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)ccc2c1,0.79
122
+ c1ccc(Nc2nccc(-c3nccc(-c4nccc(-c5ccnc(Nc6nccc(-c7cnn(-c8ccc(NNc9cc(-c%10ccc(Nc%11cc(-n%12cccn%12)ccn%11)cc%10)ncn9)cc8)c7)n6)c5)n4)n3)n2)cc1,0.95
123
+ c1ccc(Nc2nccc(-c3ccnc(Nc4ccc(-n5cc(-c6ccc(Nc7cc(-c8ccnc(-c9ccnc(Nc%10ccccc%10)n9)n8)ccn7)[nH]6)cn5)cc4)c3)n2)cc1,0.95
124
+ COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1,0.82
125
+ C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,0.9
126
+ CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,0.93
127
+ O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1,0.95
128
+ Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)n1,0.9
129
+ O=C(NCCCN1CCOCC1)c1ccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)cc1,0.81
130
+ Cn1c(=O)c(Cc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,0.77
131
+ C=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C,0.79
132
+ c1ccc(Nc2nccc(-c3nccc(-c4cnn(-c5ccc(Nc6cc(Nc7cc(Nc8cc(-c9ccnc(Nc%10ccc(-c%11cc(-n%12cccn%12)ccn%11)cc%10)c9)ncn8)ncn7)ncn6)cc5)c4)n3)n2)cc1,0.95
133
+ CN1CCN(CCNC(=O)c2cccc(-n3ncc4cc(Nc5c(Cl)cccc5Cl)ccc43)c2)CC1,0.97
134
+ Cc1ncn(-c2ccc(Nc3cc(-c4nocc4C)ccn3)cc2)n1,1.0
135
+ COc1cc2c(cc1Cl)CCN=C2c1cccc(Br)c1,0.91
136
+ c1ccc(Nc2nccc(-c3ccnc(Nc4ccc(-n5cc(-c6cccc(Nc7ccc(-n8cc(-c9ccnc(-c%10ccnc(Nc%11ccccc%11)n%10)n9)[nH]8)[nH]7)c6)cn5)cc4)c3)n2)cc1,0.95
137
+ CC(C)n1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1,0.97
138
+ CN(C)c1c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)cnn1Cc1ccccc1,0.77
139
+ O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,0.97
140
+ O=C(CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)Nc1ccc([As]2SCCS2)cc1,0.89
141
+ Cn1ccc(-c2cc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)ncc2F)n1,0.96
142
+ O=C(Cc1cccc2ccccc12)Nc1ccsc1-n1ccnc1,0.8
143
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@H](C)CC3)c2)[nH]1,0.88
144
+ CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccco3)c2)[nH]1,0.88
145
+ CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,0.92
146
+ COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OC)cc1,0.95
147
+ Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1,0.99
148
+ O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1,0.87
149
+ O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1,0.83
150
+ COc1ccc(Oc2cc(Nc3cc(OC)ccc3C(N)=O)c(C(F)(F)F)cn2)cc1,0.99
151
+ CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2,0.89