SMILES
stringlengths 1
82
| label
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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