SMILES
stringlengths
1
82
label
float64
-25.47
3.43
CCCCl
-0.33
CCCSCCC
-1.28
CCC[C@H](CC)O
-4.06
CC#N
-3.88
CN(CC(F)(F)F)c1ccccc1
-1.92
[C@@H](C(F)(F)F)(OC(F)F)Cl
0.1
C=CCCC=C
1.01
Cc1cccc(c1)C
-0.83
CC(=O)OC
-3.13
COC(c1ccccc1)(OC)OC
-4.04
CCOC(=O)c1ccccc1
-3.64
CCCS
-1.1
CCCCCC(=O)C
-3.04
CC1(Cc2cccc(c2O1)OC(=O)NC)C
-9.61
c1ccc(cc1)CBr
-2.38
CCCCCC(=O)OCC
-2.23
CCCOC
-1.66
CN1CCOCC1
-6.32
c1cc(cc(c1)O)C#N
-9.65
c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl
-4.38
CCCc1ccccc1
-0.53
Cn1cnc2c1c(=O)n(c(=O)n2C)C
-12.64
CNC
-4.29
C(=C(F)F)(C(F)(F)F)F
2.93
c1cc(ccc1O)Cl
-7.03
C1CCNCC1
-5.11
c1ccc2c(c1)ccc3c2cccc3
-3.88
CI
-0.89
COc1c(cc(c(c1O)OC)Cl)Cl
-6.44
C(=C/Cl)\Cl
-0.78
CCCCC
2.3
CCCC#N
-3.64
[C@@H](C(F)(F)F)(F)Br
0.5
CC(C)Cc1cnccn1
-5.04
CC[C@H](C)O[N+](=O)[O-]
-1.82
c1ccc(cc1)c2cc(ccc2Cl)Cl
-2.46
c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl
-3.48
CC[C@@H](C)C(C)C
2.52
C[C@H](CC(C)C)O
-3.73
C1CCOCC1
-3.12
C1CC1
0.75
c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl
-3.17
C=C(Cl)Cl
0.25
CC(C)CO
-4.5
CCCOC(=O)CC
-2.44
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
-0.64
CSc1ccccc1
-2.73
CCc1ccccc1O
-5.66
CC(C)(C)Cl
1.09
CC(=C)C=C
0.68
Cc1ccc(cc1)C(C)C
-0.68
Cn1ccnc1
-8.41
C(CO)O
-9.3
c1ccc(c(c1)Cl)Cl
-1.36
c1c(=O)[nH]c(=O)[nH]c1Cl
-15.83
CCCOC=O
-2.48
c1ccc2c(c1)Oc3ccc(cc3O2)Cl
-3.1
CCCCCC(=O)O
-6.21
CCOC(=O)CCC(=O)OCC
-5.71
Cc1ccnc(c1)C
-4.86
C1CCC=CC1
0.14
CN1CCN(CC1)C
-7.58
c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl
-3.04
C1=CC(=O)C=CC1=O
-6.5
COC(=O)CCl
-4
CCCC=O
-3.18
CCc1ccccc1
-0.79
C(=C(Cl)Cl)Cl
-0.44
CCN(CC)CC
-3.22
c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
-4.15
Cc1ccncc1C
-5.22
c1(=O)[nH]c(=O)[nH]c(=O)[nH]1
-18.06
c1ccc(cc1)C=O
-4.02
c1ccnc(c1)Cl
-4.39
C=CCCl
-0.57
Cc1ccc(cc1)C(=O)C
-4.7
C=O
-2.75
Cc1ccccc1Cl
-1.14
CC(=O)N1CCCC1
-9.8
CC(OC)(OC)OC
-4.42
CCCCc1ccccc1
-0.4
CN(C)c1ccccc1
-3.45
CC(C)OC
-2.01
c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
-4.53
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl
-2.98
C(C(Cl)Cl)Cl
-1.99
CNc1ccccc1
-4.69
CC(C)OC(=O)C
-2.64
c1ccccc1
-0.9
c1cc(c(c(c1)Cl)Cl)Cl
-1.24
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl
-6.5
COP(=S)(OC)SCn1c(=O)c2ccccc2nn1
-10.03
c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl
-4.05
CC(=C)C(=C)C
0.4
CCCCC=C
1.58
S
-0.7
CCOCC
-1.59
CCNc1nc(nc(n1)SC)NC(C)C
-7.65
CCCCOC(=O)c1ccc(cc1)O
-8.72
CCCCCCOC(=O)C
-2.26