Datasets:
maomlab
/
MutagenLou2023

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2
SMILES
stringlengths
2
247
ID
int64
1
8.57k
Y
class label
2 classes
MW
float64
53
2.27k
CN=NO
1
11
60.03
OCCI
2
11
171.94
C/C=C/Cl
10
11
76.01
C=C(Cl)Cl
13
11
95.95
FC(F)Cl
14
11
85.97
ClC(Cl)Br
22
11
161.86
C/C=C\Cl
25
11
76.01
OCCBr
27
11
123.95
OCCCl
28
11
80
CCOO
29
11
62.04
C=CCCl
30
11
76.01
NCCN
31
11
60.07
C=CC=C
33
11
54.05
CN(C)N
34
11
60.07
CC(C)Br
35
11
121.97
CC(C)Cl
36
11
78.02
O=CCCl
37
11
77.99
BrCCBr
38
11
185.87
ClCCCl
40
11
97.97
C#CCO
42
11
56.03
NCCCl
43
11
79.02
C=CC=O
44
11
56.03
O=CC=O
46
11
58.01
ClCCBr
47
11
141.92
C[C@@H](O)CBr
48
11
137.97
O=C(O)CI
49
11
185.92
FC[C@H]1CO1
50
11
76.03
C[C@@H](O)CCl
51
11
94.02
C=C(Cl)C=O
54
11
89.99
NNCCO
55
11
76.06
N#C[C@@H](Cl)Br
56
11
152.9
OC[C@H]1CO1
57
11
74.04
BrC[C@H]1CO1
58
11
135.95
OCC(Cl)Cl
59
11
113.96
C[C@@H](O)CN
60
11
75.07
C[C@@H](Cl)CCl
61
11
111.98
CC[C@H]1CO1
63
11
72.06
C=C(Br)CCl
66
11
153.92
C[C@@H](Br)CBr
67
11
199.88
CN(C)N=O
68
11
74.05
CCC(C)Br
70
11
135.99
CC(C)C#N
71
11
69.06
CCC1CO1
72
11
72.06
ClCC1CO1
73
11
92
C/C=C/C=O
74
11
70.04
CC(O)CCl
75
11
94.02
OCC1CO1
76
11
74.04
O=C(Br)CBr
77
11
199.85
ClCOCCl
80
11
113.96
FCC1CO1
81
11
76.03
O=CCC=O
82
11
72.02
BrCC1CO1
86
11
135.95
CC(O)CBr
90
11
137.97
ClC[C@@H]1CO1
91
11
92
N#CC(Cl)Br
92
11
152.9
CC(Cl)=C=O
94
11
89.99
OC/C=C\Cl
95
11
92
OC/C=C/Cl
96
11
92
C=C(Br)C=O
103
11
133.94
OCCCCl
104
11
94.02
C=C(C)C=O
106
11
70.04
NC(=O)NO
108
11
76.03
CCCCBr
109
11
135.99
CC(=O)NN
110
11
74.05
C/C=C\C=O
112
11
70.04
O=[N+]([O-])CCl
113
11
94.98
N#CC(Cl)Cl
114
11
108.95
CC(=O)NO
115
11
75.03
O=CC(=O)O
116
11
74
C=C(Br)CBr
117
11
197.87
COCC=O
118
11
74.04
ClC[C@H]1CO1
119
11
92
O=C(O)CBr
120
11
137.93
OCCCBr
121
11
137.97
CCCOO
122
11
76.05
Cl/C=C\CCl
123
11
109.97
C=CC(C)=O
124
11
70.04
O=C1CCO1
125
11
72.02
ClCCCBr
126
11
155.93
CC(C)(C)Br
127
11
135.99
CC(Cl)CO
128
11
94.02
N#CC(Br)Br
129
11
196.85
CC(=O)C=O
130
11
72.02
OC[C@@H]1CO1
132
11
74.04
CNC(=O)ON
133
11
90.04
O=C(CO)CO
135
11
90.03
OC[C@H](Cl)CCl
137
11
127.98
C/C(Cl)=C\C=O
138
11
104
OCC(Cl)(Cl)Cl
140
11
147.92
BrCC(Br)(Br)Br
144
11
341.69
ClC[C@H](Br)CBr
149
11
233.84
N#CC(Cl)(Cl)Cl
151
11
142.91
BrCC(Br)CBr
152
11
277.79
COC[C@H]1CO1
155
11
88.05
ClCC(Br)CCl
156
11
189.9
O=C(O)[C@@H](Cl)Br
157
11
171.89
[N-]=[N+]=NCCO
158
11
87.04
CCN(C)N=O
160
11
88.06
ClC[C@H](Cl)CBr
163
11
189.9
COCCOC
165
11
90.07