smiles
stringlengths 1
82
| freesolv
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 |
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