smiles
stringlengths 1
82
| freesolv
float64 -25.47
3.43
|
|---|---|
CCCc1ccc(cc1)O
| -5.21
|
CC=C(C)C
| 1.31
|
C(CCl)Cl
| -1.79
|
CCC(C)(C)CC
| 2.56
|
Cc1cc2ccccc2cc1C
| -2.78
|
Cc1cccc(n1)C
| -4.59
|
COC(C(Cl)Cl)(F)F
| -1.12
|
CCOCCOC(=O)C
| -5.31
|
COc1cccc(c1)N
| -7.29
|
c1cc(cnc1)C=O
| -7.1
|
CCC(C)(C)O
| -4.43
|
CCc1cccc(c1N(COC)C(=O)CCl)CC
| -8.21
|
Cn1cccc1
| -2.89
|
COCOC
| -2.93
|
CCC(CC)O
| -4.35
|
CCCCCCCCCC(=O)C
| -2.15
|
C(CBr)Cl
| -1.95
|
c1ccc(cc1)I
| -1.74
|
CC1=CC(=O)CC(C1)(C)C
| -5.18
|
CCI
| -0.74
|
CCCc1ccc(c(c1)OC)O
| -5.26
|
CC(C)Br
| -0.48
|
Cc1ccc(cc1)Br
| -1.39
|
c1cc(ccc1C#N)O
| -10.17
|
CS(=O)(=O)C
| -10.08
|
CCc1cccc(c1)O
| -6.25
|
CC1=CC[C@H](C[C@@H]1O)C(=C)C
| -4.44
|
c1cc(ccc1Br)Br
| -2.3
|
COc1c(ccc(c1C(=O)O)Cl)Cl
| -9.86
|
CC/C=C\C
| 1.31
|
CC
| 1.83
|
COc1ccccc1OC
| -5.33
|
CCSCC
| -1.46
|
c1cc(cnc1)C#N
| -6.75
|
c1cc(c(cc1O)Cl)Cl
| -7.29
|
COc1ccccc1
| -2.45
|
Cc1ccc(c(c1)O)C
| -5.91
|
c1cc(ccc1Cl)Cl
| -1.01
|
C(F)Cl
| -0.77
|
CCCC=C
| 1.68
|
c1cc(c(c(c1Cl)Cl)Cl)Cl
| -1.34
|
CCCCCC#C
| 0.6
|
CCCCCCCCC(=O)C
| -2.34
|
c1ccc(cc1)Cl
| -1.12
|
CN(C)CCOC(c1ccccc1)c2ccccc2
| -9.34
|
CCCCC=O
| -3.03
|
c1ccc(cc1)Oc2ccccc2
| -2.87
|
C1CCC(=O)CC1
| -4.91
|
CCCC[N+](=O)[O-]
| -3.09
|
c1cnccc1C=O
| -7
|
C(CCl)OCCCl
| -4.23
|
CC[N+](=O)[O-]
| -3.71
|
c1cc(cnc1)Cl
| -4.01
|
CBr
| -0.82
|
CO
| -5.1
|
CCCCCCC=O
| -2.67
|
c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl
| -2.28
|
c1ccc(c(c1)N)[N+](=O)[O-]
| -7.37
|
CN1CCCCC1
| -3.88
|
CCCCCCCC=O
| -2.29
|
c1ccc(cc1)[N+](=O)[O-]
| -4.12
|
C[C@@H]1CC[C@H](C(=O)C1)C(C)C
| -2.53
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| -25.47
|
CF
| -0.22
|
CS(=O)C
| -9.28
|
c1ccc2c(c1)Oc3ccccc3O2
| -3.15
|
Cc1ccccc1N
| -5.53
|
CCCCBr
| -0.4
|
CCCCCCCCCO
| -3.88
|
Cc1ccncc1
| -4.93
|
C(=C(Cl)Cl)(Cl)Cl
| 0.1
|
CC(C)(C)Br
| 0.84
|
C=C(c1ccccc1)c2ccccc2
| -2.78
|
CCc1ccc(cc1)C
| -0.95
|
Cc1cccnc1
| -4.77
|
COCC(OC)(OC)OC
| -5.73
|
c1ccc-2c(c1)Cc3c2cccc3
| -3.35
|
CC(=O)N
| -9.71
|
COS(=O)(=O)OC
| -5.1
|
C(C(Cl)Cl)(Cl)Cl
| -2.37
|
COC(=O)C1CCCCC1
| -3.3
|
CCCCCCBr
| 0.18
|
CCCCCCCBr
| 0.34
|
c1ccc2c(c1)Oc3cccc(c3O2)Cl
| -3.52
|
COC(CC#N)(OC)OC
| -6.4
|
CC[C@H](C)Cl
| 0
|
CCCCCCc1ccccc1
| -0.04
|
COc1cc(c(c(c1O)OC)Cl)C=O
| -7.78
|
c1cc(cc(c1)C(F)(F)F)C(F)(F)F
| 1.07
|
c1ccc(cc1)Cn2ccnc2
| -7.63
|
c1ccc2c(c1)cccc2N
| -7.28
|
CCOC(=O)CC(=O)OCC
| -6
|
CC(=O)C1CC1
| -4.61
|
c1cc[nH]c1
| -4.78
|
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
| -9.4
|
CC1CCC(CC1)C
| 2.11
|
C1CCC(CC1)O
| -5.46
|
CN(C)CCC=C1c2ccccc2CCc3c1cccc3
| -7.43
|
c1cc(ccc1O)F
| -6.19
|
c1ccc(c(c1)N)Cl
| -4.91
|
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