SMILES
stringlengths 2
247
| ID
int64 1
8.57k
| Y
int64 0
1
| MW
float64 53
2.27k
|
|---|---|---|---|
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 |