SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCOC=O | 0.15 |
CN(C)c1ccccc1 | -1.92 |
C1CCC2CCCCC2C1 | -5.19 |
CCCCS | -2.18 |
c1ccc2c(c1)c3cccc4ccc5cccc2c5c43 | -7.8 |
ClC(=C(Cl)Cl)Cl | -2.54 |
CCC(=O)CC | -0.28 |
C=CC#N | 0.15 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | -5.613 |
CCCCC(=O)C | -0.8 |
CCNc1nc(NC(C)(C)C)nc(OC)n1 | -3.239 |
CCCCC(C)CC | -5.16 |
BrCCBr | -1.68 |
CNC(=O)Oc1ccccc1C(C)C | -2.863 |
O=C1NCCN1c2ncc(s2)N(=O)=O | -3.22 |
C1c2ccccc2c3ccc4ccccc4c13 | -6.68 |
COc1ccccc1Cl | -2.46 |
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl | -6.09 |
ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O | -5.03 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | -7.2 |
COC(=O)C=C | -0.22 |
CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2 | -4.89 |
N(=Nc1ccccc1)c2ccccc2 | -4.45 |
CC(C)c1ccc(C)cc1 | -3.77 |
Oc1c(Cl)cccc1Cl | -1.79 |
OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O | 0.79 |
OC1C(O)C(O)C(O)C(O)C1O | 0.35 |
Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O | -0.17 |
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O | -2.111 |
CCC(O)(CC)CC | -0.85 |
CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O | -5.41 |
Brc1ccccc1Br | -3.5 |
Oc1c(Cl)cc(Cl)cc1Cl | -2.34 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O | -5.16 |
C2c1ccccc1N(CCF)C(=O)c3ccccc23 | -4.799 |
CC(C)C(=O)C(C)C | -1.3 |
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C | -2.593 |
c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC) | -2.943 |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 | -0.876 |
CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45 | -4.173 |
Cc1ccc(O)cc1C | -1.38 |
O(c1ccccc1)c2ccccc2 | -3.96 |
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl | -8.56 |
NC(=O)c1cccnc1 | 0.61 |
Sc1ccccc1 | -2.12 |
CNC(=O)Oc1cc(C)cc(C)c1 | -2.581 |
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | -6.86 |
CSSC | -1.44 |
NC(=O)c1ccccc1 | -0.96 |
Clc1ccccc1Br | -3.19 |
COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O | -0.742 |
CCCCC(O)CC | -1.47 |
CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 | -4.554 |
Oc1cc(Cl)cc(Cl)c1 | -1.34 |
Cc1cccc2c1ccc3ccccc32 | -5.85 |
CCCCC(CC)CO | -2.11 |
CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl | -4.286 |
Cc1ccccc1 | -2.21 |
Clc1cccc(n1)C(Cl)(Cl)Cl | -3.76 |
C1CCC=CCC1 | -3.18 |
CN(C)C(=S)SSC(=S)N(C)C | -3.9 |
COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O | -3.246 |
CCCCCCCCCCO | -3.63 |
CCC(C)(C)CC | -4.23 |
CNC(=O)C(C)SCCSP(=O)(OC)(OC) | 1.144 |
Oc1cc(Cl)c(Cl)c(Cl)c1Cl | -3.15 |
CCCC=O | -0.01 |
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O | -4.9 |
CCCC | -2.57 |
COc1ccccc1O | -1.96 |
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14 | -4.099 |
ClC(Cl)C(Cl)(Cl)Cl | -2.6 |
CCOC(=O)c1ccccc1C(=O)OCC | -2.35 |
CC(C)CO | 0.1 |
CC(C)Cc1ccccc1 | -4.12 |
ICI | -2.34 |
CCCC(O)CCC | -1.4 |
CCCCCOC(=O)C | -1.89 |
Oc1c(Cl)c(Cl)cc(Cl)c1Cl | -3.37 |
CCCc1ccccc1 | -3.37 |
FC(F)(Cl)C(F)(F)Cl | -2.74 |
CC=CC=O | 0.32 |
CN(C)C(=O)N(C)C | 0.94 |
Cc1cc(C)c(C)cc1C | -4.59 |
CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C | -4.8 |
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O | -3.35 |
c1ccccc1NC(=O)c2c(O)cccc2 | -3.59 |
CCN(CC)C(=S)SCC(Cl)=C | -3.39 |
ClCC | -1.06 |
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C | -3.24 |
O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3 | -3.46 |
CC/C=C\C | -2.54 |
CNC(=O)ON=C(CSC)C(C)(C)C | -1.62 |
O=C2NC(=O)C1(CCCCCCC1)C(=O)N2 | -2.982 |
c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1 | -4.24 |
Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3 | -3.62 |
O=C(c1ccccc1)c2ccccc2 | -3.12 |
CCCCCCCCCCCCCCCCCCCC | -8.172 |
N(Nc1ccccc1)c2ccccc2 | -2.92 |
CCC(CC)CO | -1.17 |
Subsets and Splits