SMILES
stringlengths 1
82
| label
float64 -25.47
3.43
|
|---|---|
CCCCl | -0.33 |
CCCSCCC | -1.28 |
CCC[C@H](CC)O | -4.06 |
CC#N | -3.88 |
CN(CC(F)(F)F)c1ccccc1 | -1.92 |
[C@@H](C(F)(F)F)(OC(F)F)Cl | 0.1 |
C=CCCC=C | 1.01 |
Cc1cccc(c1)C | -0.83 |
CC(=O)OC | -3.13 |
COC(c1ccccc1)(OC)OC | -4.04 |
CCOC(=O)c1ccccc1 | -3.64 |
CCCS | -1.1 |
CCCCCC(=O)C | -3.04 |
CC1(Cc2cccc(c2O1)OC(=O)NC)C | -9.61 |
c1ccc(cc1)CBr | -2.38 |
CCCCCC(=O)OCC | -2.23 |
CCCOC | -1.66 |
CN1CCOCC1 | -6.32 |
c1cc(cc(c1)O)C#N | -9.65 |
c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl | -4.38 |
CCCc1ccccc1 | -0.53 |
Cn1cnc2c1c(=O)n(c(=O)n2C)C | -12.64 |
CNC | -4.29 |
C(=C(F)F)(C(F)(F)F)F | 2.93 |
c1cc(ccc1O)Cl | -7.03 |
C1CCNCC1 | -5.11 |
c1ccc2c(c1)ccc3c2cccc3 | -3.88 |
CI | -0.89 |
COc1c(cc(c(c1O)OC)Cl)Cl | -6.44 |
C(=C/Cl)\Cl | -0.78 |
CCCCC | 2.3 |
CCCC#N | -3.64 |
[C@@H](C(F)(F)F)(F)Br | 0.5 |
CC(C)Cc1cnccn1 | -5.04 |
CC[C@H](C)O[N+](=O)[O-] | -1.82 |
c1ccc(cc1)c2cc(ccc2Cl)Cl | -2.46 |
c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl | -3.48 |
CC[C@@H](C)C(C)C | 2.52 |
C[C@H](CC(C)C)O | -3.73 |
C1CCOCC1 | -3.12 |
C1CC1 | 0.75 |
c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl | -3.17 |
C=C(Cl)Cl | 0.25 |
CC(C)CO | -4.5 |
CCCOC(=O)CC | -2.44 |
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl | -0.64 |
CSc1ccccc1 | -2.73 |
CCc1ccccc1O | -5.66 |
CC(C)(C)Cl | 1.09 |
CC(=C)C=C | 0.68 |
Cc1ccc(cc1)C(C)C | -0.68 |
Cn1ccnc1 | -8.41 |
C(CO)O | -9.3 |
c1ccc(c(c1)Cl)Cl | -1.36 |
c1c(=O)[nH]c(=O)[nH]c1Cl | -15.83 |
CCCOC=O | -2.48 |
c1ccc2c(c1)Oc3ccc(cc3O2)Cl | -3.1 |
CCCCCC(=O)O | -6.21 |
CCOC(=O)CCC(=O)OCC | -5.71 |
Cc1ccnc(c1)C | -4.86 |
C1CCC=CC1 | 0.14 |
CN1CCN(CC1)C | -7.58 |
c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl | -3.04 |
C1=CC(=O)C=CC1=O | -6.5 |
COC(=O)CCl | -4 |
CCCC=O | -3.18 |
CCc1ccccc1 | -0.79 |
C(=C(Cl)Cl)Cl | -0.44 |
CCN(CC)CC | -3.22 |
c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | -4.15 |
Cc1ccncc1C | -5.22 |
c1(=O)[nH]c(=O)[nH]c(=O)[nH]1 | -18.06 |
c1ccc(cc1)C=O | -4.02 |
c1ccnc(c1)Cl | -4.39 |
C=CCCl | -0.57 |
Cc1ccc(cc1)C(=O)C | -4.7 |
C=O | -2.75 |
Cc1ccccc1Cl | -1.14 |
CC(=O)N1CCCC1 | -9.8 |
CC(OC)(OC)OC | -4.42 |
CCCCc1ccccc1 | -0.4 |
CN(C)c1ccccc1 | -3.45 |
CC(C)OC | -2.01 |
c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | -4.53 |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl | -2.98 |
C(C(Cl)Cl)Cl | -1.99 |
CNc1ccccc1 | -4.69 |
CC(C)OC(=O)C | -2.64 |
c1ccccc1 | -0.9 |
c1cc(c(c(c1)Cl)Cl)Cl | -1.24 |
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl | -6.5 |
COP(=S)(OC)SCn1c(=O)c2ccccc2nn1 | -10.03 |
c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl | -4.05 |
CC(=C)C(=C)C | 0.4 |
CCCCC=C | 1.58 |
S | -0.7 |
CCOCC | -1.59 |
CCNc1nc(nc(n1)SC)NC(C)C | -7.65 |
CCCCOC(=O)c1ccc(cc1)O | -8.72 |
CCCCCCOC(=O)C | -2.26 |