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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