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 |