SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
Oc1ccncc1
| 1.02 |
Cl\C=C/Cl
| -1.3 |
CC1CCCC1
| -3.3 |
CC(C)CC(C)O
| -0.8 |
O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23
| -3.928 |
CC(C)(C)CO
| -0.4 |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
| -3.61 |
Cc1cc(no1)C(=O)NNCc2ccccc2
| -2.461 |
CC=C
| -1.08 |
Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
| -3.953 |
CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2
| -4.632 |
O=C1c2ccccc2C(=O)c3ccccc13
| -5.19 |
CCCCCCC(C)O
| -2.09 |
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
| -2.281 |
CCCCc1ccccc1
| -4.06 |
O=C1NC(=O)C(=O)N1
| -0.4 |
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
| -6.237 |
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
| -3.451 |
CC(C)COC(=O)C
| -1.21 |
CC(C)C(C)(C)C
| -4.36 |
Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl
| -7.66 |
N#Cc1ccccc1C#N
| -2.38 |
Cc1cccc(c1)N(=O)=O
| -2.44 |
FC(F)(F)C(Cl)Br
| -1.71 |
CNC(=O)ON=C(SC)C(=O)N(C)C
| 0.106 |
CCSCCSP(=S)(OC)OC
| -3.091 |
CCC(C)C
| -3.18 |
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
| -4.522 |
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