SMILES
stringlengths 1
82
| label
float64 -25.47
3.43
|
|---|---|
Cc1ccc(c(c1)C)C | -0.86 |
CCc1ccccc1C | -0.85 |
C[C@@H]1CC[C@H](CC1=O)C(=C)C | -3.75 |
c1ccc(cc1)c2ccccc2 | -2.7 |
Cc1cccc(c1C)O | -6.16 |
COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-] | -7.19 |
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] | -6.74 |
CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-] | -5.66 |
CSC | -1.61 |
C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O | -10.78 |
C1CCC(C1)O | -5.49 |
CCCCC(=O)OC | -2.56 |
CCCC(=C)C | 1.47 |
C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O | -8.42 |
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-] | -7.98 |
C=CCl | -0.59 |
Cc1ccc(cc1)C(=O)N(C)C | -9.76 |
CCCC(=O)CCC | -2.92 |
COC(=O)c1ccccc1 | -3.92 |
Cc1ccc(cc1)C=O | -4.27 |
CCCC(=O)OCCC | -2.28 |
C1CNCCN1 | -7.4 |
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O | -5.74 |
CCOCCO | -6.69 |
CCC(C)CC | 2.51 |
Cc1cnccn1 | -5.51 |
CCC[N+](=O)[O-] | -3.34 |
Cc1cc(cc(c1)C)C | -0.9 |
c1c(c(=O)[nH]c(=O)[nH]1)F | -16.92 |
CCO | -5 |
Cc1ccc(c2c1cccc2)C | -2.82 |
c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl | -3.37 |
c1cc(c(c(c1)Cl)C#N)Cl | -4.71 |
CCOC=O | -2.56 |
c1c(c(cc(c1Cl)Cl)Cl)Cl | -1.34 |
CCOC(OCC)Oc1ccccc1 | -5.23 |
c1cc(cc(c1)O)[N+](=O)[O-] | -9.62 |
CCCCCCCCO | -4.09 |
CCC=C | 1.38 |
C(Cl)(Cl)(Cl)Cl | 0.08 |
c1ccc(cc1)CCO | -6.79 |
CN(C)C(=O)Nc1ccccc1 | -9.13 |
CSSC | -1.83 |
C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl | -9.01 |
CC(=O)OCC(COC(=O)C)OC(=O)C | -8.84 |
COC | -1.91 |
CCCCCC | 2.48 |
C(CBr)Br | -2.33 |
C(C(Cl)(Cl)Cl)(Cl)Cl | -1.23 |
c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F | -15.46 |
Cc1cccc(c1N)C | -5.21 |
CCCOC(=O)C | -2.79 |
c1ccc2c(c1)cccn2 | -5.72 |
CCS | -1.14 |
CCSSCC | -1.64 |
c1ccsc1 | -1.4 |
CCc1cccc2c1cccc2 | -2.4 |
CCCC(=O)C | -3.52 |
c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl | -4.61 |
CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] | -2.45 |
CC(=O)O | -6.69 |
CC=O | -3.5 |
c1cc(cc(c1)[N+](=O)[O-])N | -8.84 |
CCCCC#C | 0.29 |
COc1ccccc1N | -6.12 |
c1ccc(cc1)O | -6.6 |
CCC#N | -3.84 |
c1ccc2c(c1)cccc2O | -7.67 |
CCCCOC(=O)C | -2.64 |
CC(C)(/C=N\OC(=O)NC)SC | -9.84 |
Cc1ccccc1O | -5.9 |
CC(C)C=O | -2.86 |
CCC(=O)N | -9.4 |
CCCBr | -0.56 |
CC(C)Cl | -0.25 |
C(CCl)CCl | -1.89 |
c1cc(ccc1[N+](=O)[O-])O | -10.64 |
C[C@@H](CCl)Cl | -1.27 |
c1cc(ccc1N)Cl | -5.9 |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N | -9.44 |
Cc1cccnc1C | -4.82 |
c1cnccc1C#N | -6.02 |
CCOP(=S)(OCC)SCSCC | -4.37 |
CC(=O)C1CCCCC1 | -3.9 |
Cc1ccccc1C=O | -3.93 |
CC(=O)c1ccncc1 | -7.62 |
c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | -3.71 |
CC(=O)C | -3.8 |
CC(=C)C | 1.16 |
c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl | -3.61 |
CCCCC[N+](=O)[O-] | -2.82 |
CCC/C=C/C=O | -3.68 |
CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-] | -11.95 |
C1CCOC1 | -3.47 |
CCCCCCCC | 2.88 |
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] | -3.25 |
CC(=CCC[C@](C)(C=C)OC(=O)C)C | -2.49 |
C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-] | -4.29 |
CC(C)OC(C)C | -0.53 |
CCCCC(C)C | 2.93 |