SMILES
stringlengths 1
82
| label
float64 -25.47
3.43
|
|---|---|
CC(C)COC(=O)C | -2.36 |
CCC(C)(C)C | 2.51 |
c1cc(ccc1N)N(=O)=O | -9.82 |
COC(=O)CC#N | -6.72 |
COc1ccc(cc1)N | -7.48 |
CC(C)Cc1ccccc1 | 0.16 |
c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl | -2.16 |
CN | -4.55 |
c1ccc(c(c1)O)Cl | -4.55 |
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N | -11.53 |
C(=C\Cl)\Cl | -1.17 |
CCCCC(=O)C | -3.28 |
C(CO[N+](=O)[O-])O[N+](=O)[O-] | -5.73 |
c1ccc(c(c1)O)F | -5.29 |
Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C | -9.41 |
C=Cc1ccccc1 | -1.24 |
CCOP(=O)(OCC)OCC | -7.5 |
C(C(F)(F)F)O | -4.31 |
CCCCOC[C@H](C)O | -5.73 |
CCCO | -4.85 |
Cc1ccccc1C | -0.9 |
CC(C)(C)C | 2.51 |
CCCC#C | 0.01 |
c1ccc2c(c1)C(=O)NC2=O | -9.61 |
CCCCI | -0.25 |
Cc1ccc(cc1)O | -6.13 |
CC(C)I | -0.46 |
COc1ccccc1O | -5.94 |
C1CC=CC1 | 0.56 |
C[C@H](C(F)(F)F)O | -4.2 |
CCCN | -4.39 |
c1ccc(c(c1)[N+](=O)[O-])O | -4.58 |
Cc1cccc2c1cccc2 | -2.44 |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl | -2.33 |
CCCCC/C=C/C=O | -3.43 |
CCCCCCC#C | 0.71 |
CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C | -6.48 |
CCCCCCCC(=O)OC | -2.04 |
C1CCNC1 | -5.48 |
c1cc(ccc1C=O)O | -8.83 |
CCCCCCCCl | 0.29 |
C1COCCO1 | -5.06 |