smiles
stringlengths 1
82
| freesolv
float64 -25.47
3.43
|
|---|---|
C1CCC(=O)C1
| -4.7 |
CCCCC(=O)O
| -6.16 |
CCBr
| -0.74 |
Cc1ccc2cc(ccc2c1)C
| -2.63 |
CCCCCCO
| -4.4 |
c1ccc(cc1)c2ccccc2Cl
| -2.69 |
CC1=CCCCC1
| 0.67 |
CCCCCCO[N+](=O)[O-]
| -1.66 |
C(Br)(Br)Br
| -2.13 |
CCc1ccc(cc1)O
| -6.13 |
CCCOCCO
| -6.4 |
c1ccc(cc1)OC=O
| -3.82 |
c1c(c(=O)[nH]c(=O)[nH]1)I
| -18.72 |
CCCC(=O)O
| -6.35 |
COC(C(F)(F)F)(OC)OC
| -0.8 |
C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| -20.52 |
C(F)(F)(F)Br
| 1.79 |
CCCCO
| -4.72 |
c1ccc(cc1)F
| -0.8 |
CCOC(=O)C
| -2.94 |
CC(C)COC(=O)C(C)C
| -1.69 |
CC(C)(C)OC
| -2.21 |
C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
| -2.55 |
CCC(=O)CC
| -3.41 |
COC(=O)C(F)(F)F
| -1.1 |
c1ccc2ccccc2c1
| -2.4 |
c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl
| -4.4 |
CC(=O)Oc1ccccc1C(=O)O
| -9.94 |
CC(=O)C(C)(C)C
| -3.11 |
COS(=O)(=O)C
| -4.87 |
CCc1ccncc1
| -4.73 |
CC(C)NC(C)C
| -3.22 |
c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl
| -3.67 |
CCCCCCCN
| -3.79 |
CC1CCCC1
| 1.59 |
CCC
| 2 |
C[C@H]1CCCO1
| -3.3 |
CNC(=O)Oc1cccc2c1cccc2
| -9.45 |
c1cc(cc(c1)O)C=O
| -9.52 |
c1ccc2cc3ccccc3cc2c1
| -3.95 |
C(Cl)Cl
| -1.31 |
CC(C)(C)C(=O)OC
| -2.4 |
C([N+](=O)[O-])(Cl)(Cl)Cl
| -1.45 |
C1CC[S+2](C1)([O-])[O-]
| -8.61 |
Cc1cccc(c1O)C
| -5.26 |
Cc1cccc(c1)O
| -5.49 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N
| -9.53 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N
| -11.85 |
CCCCCCCC(=O)C
| -2.49 |
CCCCN
| -4.24 |
CCCC(=O)OCC
| -2.49 |
Cc1ccc(cc1)N
| -5.57 |
CCCCCCI
| 0.08 |
C(C(F)(Cl)Cl)(F)(F)Cl
| 1.77 |
COP(=O)(OC)OC
| -8.7 |
c1cc(cc(c1)Cl)Cl
| -0.98 |
Cc1cc(c2ccccc2c1)C
| -2.47 |
CCCC(C)C
| 2.51 |
CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl
| -5.04 |
C(C(F)(F)F)Cl
| 0.06 |
C=C
| 1.28 |
CCCCCI
| -0.14 |
COC(OC)OC
| -4.42 |
CCCCCCCCCC
| 3.16 |
C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
| -4.95 |
CC=C
| 1.32 |
Cc1c[nH]c2c1cccc2
| -5.88 |
COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC
| -12.74 |
C1CCCCC1
| 1.23 |
CC(=CCC/C(=C/CO)/C)C
| -4.45 |
CC(C)c1ccccc1
| -0.3 |
CC(C)C(C)C(C)C
| 2.56 |
CC(C)C(=O)C
| -3.24 |
CCCCNCCCC
| -3.24 |
CCCCS
| -0.99 |
c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
| -3.81 |
COc1c(c(c(c(c1Cl)C=O)Cl)OC)O
| -8.68 |
C1CCC(CC1)N
| -4.59 |
C(F)(F)Cl
| -0.5 |
COC(=O)c1ccc(cc1)[N+](=O)[O-]
| -6.88 |
CC(=O)c1cccnc1
| -8.26 |
CC#C
| -0.48 |
CCCCCCCCC=O
| -2.07 |
CCC(=O)O
| -6.46 |
C(Cl)(Cl)Cl
| -1.08 |
Cc1cccc(c1C)C
| -1.21 |
C
| 2 |
c1ccc(cc1)CCl
| -1.93 |
CC1CCCCC1
| 1.7 |
Cc1cccs1
| -1.38 |
c1ccncc1
| -4.69 |
CCCCCl
| -0.16 |
C[C@H]1CC[C@@H](O1)C
| -2.92 |
Cc1ccc(c(c1)OC)O
| -5.8 |
C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
| -3.44 |
Cc1ccccc1
| -0.9 |
CC(C)COC=O
| -2.22 |
CCOC(=O)c1ccc(cc1)O
| -9.2 |
CCOCCOCC
| -3.54 |
CCCCCOC(=O)CC
| -2.11 |
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