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