smiles
stringlengths 1
82
| freesolv
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
|
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