smiles
stringlengths 1
82
| freesolv
float64 -25.47
3.43
|
|---|---|
Cc1ccc(c(c1)C)C
| -0.86
|
CCc1ccccc1C
| -0.85
|
C[C@@H]1CC[C@H](CC1=O)C(=C)C
| -3.75
|
c1ccc(cc1)c2ccccc2
| -2.7
|
Cc1cccc(c1C)O
| -6.16
|
COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
| -7.19
|
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
| -6.74
|
CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
| -5.66
|
CSC
| -1.61
|
C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
| -10.78
|
C1CCC(C1)O
| -5.49
|
CCCCC(=O)OC
| -2.56
|
CCCC(=C)C
| 1.47
|
C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O
| -8.42
|
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]
| -7.98
|
C=CCl
| -0.59
|
Cc1ccc(cc1)C(=O)N(C)C
| -9.76
|
CCCC(=O)CCC
| -2.92
|
COC(=O)c1ccccc1
| -3.92
|
Cc1ccc(cc1)C=O
| -4.27
|
CCCC(=O)OCCC
| -2.28
|
C1CNCCN1
| -7.4
|
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O
| -5.74
|
CCOCCO
| -6.69
|
CCC(C)CC
| 2.51
|
Cc1cnccn1
| -5.51
|
CCC[N+](=O)[O-]
| -3.34
|
Cc1cc(cc(c1)C)C
| -0.9
|
c1c(c(=O)[nH]c(=O)[nH]1)F
| -16.92
|
CCO
| -5
|
Cc1ccc(c2c1cccc2)C
| -2.82
|
c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl
| -3.37
|
c1cc(c(c(c1)Cl)C#N)Cl
| -4.71
|
CCOC=O
| -2.56
|
c1c(c(cc(c1Cl)Cl)Cl)Cl
| -1.34
|
CCOC(OCC)Oc1ccccc1
| -5.23
|
c1cc(cc(c1)O)[N+](=O)[O-]
| -9.62
|
CCCCCCCCO
| -4.09
|
CCC=C
| 1.38
|
C(Cl)(Cl)(Cl)Cl
| 0.08
|
c1ccc(cc1)CCO
| -6.79
|
CN(C)C(=O)Nc1ccccc1
| -9.13
|
CSSC
| -1.83
|
C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl
| -9.01
|
CC(=O)OCC(COC(=O)C)OC(=O)C
| -8.84
|
COC
| -1.91
|
CCCCCC
| 2.48
|
C(CBr)Br
| -2.33
|
C(C(Cl)(Cl)Cl)(Cl)Cl
| -1.23
|
c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F
| -15.46
|
Cc1cccc(c1N)C
| -5.21
|
CCCOC(=O)C
| -2.79
|
c1ccc2c(c1)cccn2
| -5.72
|
CCS
| -1.14
|
CCSSCC
| -1.64
|
c1ccsc1
| -1.4
|
CCc1cccc2c1cccc2
| -2.4
|
CCCC(=O)C
| -3.52
|
c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl
| -4.61
|
CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
| -2.45
|
CC(=O)O
| -6.69
|
CC=O
| -3.5
|
c1cc(cc(c1)[N+](=O)[O-])N
| -8.84
|
CCCCC#C
| 0.29
|
COc1ccccc1N
| -6.12
|
c1ccc(cc1)O
| -6.6
|
CCC#N
| -3.84
|
c1ccc2c(c1)cccc2O
| -7.67
|
CCCCOC(=O)C
| -2.64
|
CC(C)(/C=N\OC(=O)NC)SC
| -9.84
|
Cc1ccccc1O
| -5.9
|
CC(C)C=O
| -2.86
|
CCC(=O)N
| -9.4
|
CCCBr
| -0.56
|
CC(C)Cl
| -0.25
|
C(CCl)CCl
| -1.89
|
c1cc(ccc1[N+](=O)[O-])O
| -10.64
|
C[C@@H](CCl)Cl
| -1.27
|
c1cc(ccc1N)Cl
| -5.9
|
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N
| -9.44
|
Cc1cccnc1C
| -4.82
|
c1cnccc1C#N
| -6.02
|
CCOP(=S)(OCC)SCSCC
| -4.37
|
CC(=O)C1CCCCC1
| -3.9
|
Cc1ccccc1C=O
| -3.93
|
CC(=O)c1ccncc1
| -7.62
|
c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
| -3.71
|
CC(=O)C
| -3.8
|
CC(=C)C
| 1.16
|
c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl
| -3.61
|
CCCCC[N+](=O)[O-]
| -2.82
|
CCC/C=C/C=O
| -3.68
|
CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]
| -11.95
|
C1CCOC1
| -3.47
|
CCCCCCCC
| 2.88
|
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
| -3.25
|
CC(=CCC[C@](C)(C=C)OC(=O)C)C
| -2.49
|
C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]
| -4.29
|
CC(C)OC(C)C
| -0.53
|
CCCCC(C)C
| 2.93
|
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