smiles
stringlengths 1
82
| freesolv
float64 -25.47
3.43
|
|---|---|
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O | -5.22 |
[C@@H](C(F)(F)F)(Cl)Br | -0.11 |
CCCCOCCCC | -0.83 |
CCCCCC1CCCC1 | 2.55 |
CC(C)CC(C)C | 2.83 |
Cc1ccc(nc1)C | -4.72 |
C/C=C/C=O | -4.22 |
CCC[C@H](C)CC | 2.71 |
c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl | -1.96 |
c1ccc(cc1)O[C@@H](C(F)F)F | -1.29 |
COCCOC | -4.84 |
CC[C@H](C)c1ccccc1 | -0.45 |
c1ccc(cc1)CCCO | -6.92 |
CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] | -6.23 |
COc1ccc(cc1)C(=O)OC | -5.33 |
CCC(=O)Nc1ccc(c(c1)Cl)Cl | -7.78 |
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O | -10.21 |
C1(C(C(C1(F)F)(F)F)(F)F)(F)F | 3.43 |
CC(C)CCOC(=O)C | -2.21 |
CCCCCCCl | 0 |
CC(C)CC(=O)C | -3.05 |
CCCCCC=O | -2.81 |
c1cc(cc(c1)Cl)N | -5.82 |
C1COCCN1 | -7.17 |
CCOC(C)OCC | -3.28 |
CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] | -3.51 |
CS | -1.2 |
C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl | -4.23 |
CC(=O)c1ccc(cc1)OC | -4.4 |
C=CCO | -5.03 |
CCSC | -1.5 |
CCCCCOC(=O)C | -2.51 |
c1c(cc(c(c1Cl)Cl)Cl)Cl | -1.62 |
CC(=O)c1ccccc1 | -4.58 |
CCCl | -0.63 |
CCCC1CCCC1 | 2.13 |
c1c(cc(cc1Cl)Cl)Cl | -0.78 |
CCCOC(=O)c1ccc(cc1)O | -9.37 |
c1cc(cc(c1)Cl)O | -6.62 |
CC(C)CCO | -4.42 |
CCCCCN | -4.09 |
Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl | -11.14 |
CC(C)CCC(C)(C)C | 2.93 |
CCCCOCCO | -6.25 |
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl | -4.82 |
c1ccc(cc1)C(=O)N | -11 |
CC(C)[N+](=O)[O-] | -3.13 |
C(C(CO)O)O | -13.43 |
CCCI | -0.53 |
COCCN | -6.55 |
C(C(Cl)(Cl)Cl)Cl | -1.43 |
CCC(=O)OC | -2.93 |
C1CCCC1 | 1.2 |
CCc1cccnc1 | -4.59 |
Cc1cc(cnc1)C | -4.84 |
COCCO | -6.62 |
COC=O | -2.78 |
c1ccc2cc(ccc2c1)N | -7.47 |
Cc1c[nH]cn1 | -10.27 |
Cc1cccc(c1)[N+](=O)[O-] | -3.45 |
C(CCCl)CCl | -2.32 |
CC(=O)CO[N+](=O)[O-] | -5.99 |
CC(C)(C)c1ccccc1 | -0.44 |
CCCCCC(=O)OC | -2.49 |
C[C@@H](C(F)(F)F)O | -4.16 |
CCCCCBr | -0.1 |
CCCCCCC=C | 1.92 |
CC1=CC(=O)[C@@H](CC1)C(C)C | -4.51 |
CC(C)O | -4.74 |
CCCCCCN | -3.95 |
C(CO[N+](=O)[O-])CO[N+](=O)[O-] | -4.8 |
Cc1ccc(c(c1)C)O | -6.01 |
CCCCCO | -4.57 |
CCC[C@@H](C)O | -4.39 |
CCCC[C@@H](C)CC | 2.97 |
C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O | -7 |
CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC | -8.15 |
Cc1ccc(cc1C)O | -6.5 |
Cc1cc(ccc1Cl)O | -6.79 |
CCCC/C=C/C | 1.68 |
CCCOCCC | -1.16 |
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C | -3.2 |
CCNc1nc(nc(n1)SC)NC(C)(C)C | -6.68 |
CC(C)CC(C)(C)C | 2.89 |
CCCCC(=O)CCCC | -2.64 |
CCCCN(CC)C(=O)SCCC | -3.64 |
CCCCCC=C | 1.66 |
CC(C)OC=O | -2.02 |
CC(OC(=O)C)OC(=O)C | -4.97 |
c1c(c(=O)[nH]c(=O)[nH]1)Cl | -17.74 |
CC(=C)c1ccccc1 | -1.24 |
CCC(C)C | 2.38 |
CCCCO[N+](=O)[O-] | -2.09 |
c1ccc(cc1)Br | -1.46 |
CC(Cl)(Cl)Cl | -0.19 |
CC(=C)[C@H]1CCC(=CC1)C=O | -4.09 |
Cc1ccccc1[N+](=O)[O-] | -3.58 |
CCCCCCCI | 0.27 |
c1cc2ccc3cccc4c3c2c(c1)cc4 | -4.52 |
CCCCCCl | -0.1 |