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
|
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