smiles
stringlengths 1
82
| freesolv
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 |
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