SMILES
stringlengths 1
82
| label
float64 -25.47
3.43
|
|---|---|
C1CCC(=O)C1 | -4.7 |
CCCCC(=O)O | -6.16 |
CCBr | -0.74 |
Cc1ccc2cc(ccc2c1)C | -2.63 |
CCCCCCO | -4.4 |
c1ccc(cc1)c2ccccc2Cl | -2.69 |
CC1=CCCCC1 | 0.67 |
CCCCCCO[N+](=O)[O-] | -1.66 |
C(Br)(Br)Br | -2.13 |
CCc1ccc(cc1)O | -6.13 |
CCCOCCO | -6.4 |
c1ccc(cc1)OC=O | -3.82 |
c1c(c(=O)[nH]c(=O)[nH]1)I | -18.72 |
CCCC(=O)O | -6.35 |
COC(C(F)(F)F)(OC)OC | -0.8 |
C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | -20.52 |
C(F)(F)(F)Br | 1.79 |
CCCCO | -4.72 |
c1ccc(cc1)F | -0.8 |
CCOC(=O)C | -2.94 |
CC(C)COC(=O)C(C)C | -1.69 |
CC(C)(C)OC | -2.21 |
C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl | -2.55 |
CCC(=O)CC | -3.41 |
COC(=O)C(F)(F)F | -1.1 |
c1ccc2ccccc2c1 | -2.4 |
c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl | -4.4 |
CC(=O)Oc1ccccc1C(=O)O | -9.94 |
CC(=O)C(C)(C)C | -3.11 |
COS(=O)(=O)C | -4.87 |
CCc1ccncc1 | -4.73 |
CC(C)NC(C)C | -3.22 |
c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl | -3.67 |
CCCCCCCN | -3.79 |
CC1CCCC1 | 1.59 |
CCC | 2 |
C[C@H]1CCCO1 | -3.3 |
CNC(=O)Oc1cccc2c1cccc2 | -9.45 |
c1cc(cc(c1)O)C=O | -9.52 |
c1ccc2cc3ccccc3cc2c1 | -3.95 |
C(Cl)Cl | -1.31 |
CC(C)(C)C(=O)OC | -2.4 |
C([N+](=O)[O-])(Cl)(Cl)Cl | -1.45 |
C1CC[S+2](C1)([O-])[O-] | -8.61 |
Cc1cccc(c1O)C | -5.26 |
Cc1cccc(c1)O | -5.49 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N | -9.53 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N | -11.85 |
CCCCCCCC(=O)C | -2.49 |
CCCCN | -4.24 |
CCCC(=O)OCC | -2.49 |
Cc1ccc(cc1)N | -5.57 |
CCCCCCI | 0.08 |
C(C(F)(Cl)Cl)(F)(F)Cl | 1.77 |
COP(=O)(OC)OC | -8.7 |
c1cc(cc(c1)Cl)Cl | -0.98 |
Cc1cc(c2ccccc2c1)C | -2.47 |
CCCC(C)C | 2.51 |
CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl | -5.04 |
C(C(F)(F)F)Cl | 0.06 |
C=C | 1.28 |
CCCCCI | -0.14 |
COC(OC)OC | -4.42 |
CCCCCCCCCC | 3.16 |
C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] | -4.95 |
CC=C | 1.32 |
Cc1c[nH]c2c1cccc2 | -5.88 |
COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC | -12.74 |
C1CCCCC1 | 1.23 |
CC(=CCC/C(=C/CO)/C)C | -4.45 |
CC(C)c1ccccc1 | -0.3 |
CC(C)C(C)C(C)C | 2.56 |
CC(C)C(=O)C | -3.24 |
CCCCNCCCC | -3.24 |
CCCCS | -0.99 |
c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | -3.81 |
COc1c(c(c(c(c1Cl)C=O)Cl)OC)O | -8.68 |
C1CCC(CC1)N | -4.59 |
C(F)(F)Cl | -0.5 |
COC(=O)c1ccc(cc1)[N+](=O)[O-] | -6.88 |
CC(=O)c1cccnc1 | -8.26 |
CC#C | -0.48 |
CCCCCCCCC=O | -2.07 |
CCC(=O)O | -6.46 |
C(Cl)(Cl)Cl | -1.08 |
Cc1cccc(c1C)C | -1.21 |
C | 2 |
c1ccc(cc1)CCl | -1.93 |
CC1CCCCC1 | 1.7 |
Cc1cccs1 | -1.38 |
c1ccncc1 | -4.69 |
CCCCCl | -0.16 |
C[C@H]1CC[C@@H](O1)C | -2.92 |
Cc1ccc(c(c1)OC)O | -5.8 |
C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl | -3.44 |
Cc1ccccc1 | -0.9 |
CC(C)COC=O | -2.22 |
CCOC(=O)c1ccc(cc1)O | -9.2 |
CCOCCOCC | -3.54 |
CCCCCOC(=O)CC | -2.11 |