SMILES
stringlengths
1
82
label
float64
-25.47
3.43
CN(C)C(=O)c1ccc(cc1)OC
-11.01
CS(=O)(=O)Cl
-4.87
CC(C)C=C
1.83
CCc1cnccn1
-5.45
CCCCCCCO
-4.21
Cc1cc(cc(c1)O)C
-6.27
CC(C)C(C)C
2.34
CCCC(C)(C)O
-3.92
C[C@@H]1CCCC[C@@H]1C
1.58
CC[C@H](C)O
-4.62
C(Br)Br
-1.96
CC[C@H](C(C)C)O
-3.88
CCc1ccccn1
-4.33
CCCCC(=O)OCC
-2.49
c1ccc(cc1)S
-2.55
CC(=CCC/C(=C\CO)/C)C
-4.78
c1ccc2c(c1)CCC2
-1.46
CCOc1ccccc1
-2.22
c1cc(ccc1O)Br
-5.85
CCCC(C)(C)C
2.88
CC(=O)OCCOC(=O)C
-6.34
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
-6.1
C1CCCC(CC1)O
-5.48
COC(=O)C1CC1
-4.1
c1ccc(cc1)C#N
-4.1
CCCCC#N
-3.52
CC(C)(C)O
-4.47
CC(C)C(=O)C(C)C
-2.74
CCC=O
-3.43
CN(C)C=O
-7.81
Cc1ccc(cc1)C
-0.8
C=CCC=C
0.93
Cc1cccc(c1C)Nc2ccccc2C(=O)O
-6.78
CN(C)C(=O)c1ccccc1
-9.29
CCNCC
-4.07
CC(C)(C)c1ccc(cc1)O
-5.91
CC(C)CCOC=O
-2.13
CCCCCCCCCCO
-3.64
CCC(=O)OCC
-2.68
CCCCCCCCC
3.13
CC(=O)NC
-10
CCCCCCCC=C
2.06
c1ccc2cc(ccc2c1)O
-8.11
c1cc(c(cc1Cl)Cl)Cl
-1.12
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
-23.62
CCCC(=O)OC
-2.83
c1ccc(c(c1)C=O)O
-4.68
C1CNC1
-5.56
CCCNCCC
-3.65
c1ccc(cc1)N
-5.49
C(F)(F)(F)F
3.12
CC[C@@H](C)CO
-4.42
c1ccc(c(c1)O)I
-6.2
COc1cccc(c1O)OC
-6.96
CCC#C
-0.16
c1ccc(cc1)C(F)(F)F
-0.25
NN
-9.3
Cc1ccccn1
-4.63
CCNc1nc(nc(n1)Cl)NCC
-10.22
c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl
-3.56
CCCCCCCCN
-3.65
N
-4.29
c1ccc(c(c1)C(F)(F)F)C(F)(F)F
1.07
COC(=O)c1ccc(cc1)O
-9.51
CCCCCc1ccccc1
-0.23
CC(F)F
-0.11
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl
-16.43
C=CC=C
0.56
CN(C)C
-3.2
CCCCCC(=O)N
-9.31
CC(C)CO[N+](=O)[O-]
-1.88
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO
-14.21
C(CO[N+](=O)[O-])O
-8.18
CCCCCCC(=O)C
-2.88
CN1CCNCC1
-7.77
CCN
-4.5
C1C=CC=CC=C1
-0.99
c1ccc2c(c1)Cc3ccccc3C2
-3.78
CC(Cl)Cl
-0.84
COc1cccc(c1)O
-7.66
c1cc2cccc3c2c(c1)CC3
-3.15
CCCCCCCCBr
0.52
c1ccc(cc1)CO
-6.62
c1c(c(=O)[nH]c(=O)[nH]1)Br
-18.17
CCCC
2.1
CCl
-0.55
CC(C)CBr
-0.03
CC(C)SC(C)C
-1.21
CCCCCCC
2.67
c1cnc[nH]1
-9.63
c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl
-3.84
CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br
-9.73
C(I)I
-2.49
CCCN(CCC)C(=O)SCCC
-4.13
C[N+](=O)[O-]
-4.02
CCOC
-2.1
COC(CCl)(OC)OC
-4.59
CC(C)C
2.3
CC(C)CC(=O)O
-6.09
CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl
-7.07