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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