SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC | -1.36 |
Clc1ccccc1Cl | -3.05 |
Sc2nc1ccccc1s2 | -3.18 |
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | -11.6 |
COc2c1occc1cc3ccc(=O)oc23 | -3.664 |
CC(=O)N | 1.58 |
Cc1cccc2ccccc12 | -3.7 |
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 | -3.57 |
CC(O)C(C)(C)C | -0.62 |
CCCC(=O)OCC | -1.36 |
CC2=CC(=O)c1ccccc1C2=O | -3.03 |
c1ccc2c(c1)ccc3ccccc32 | -5.26 |
Cc1ccnc(C)c1 | 0.38 |
CCCCCCCCCO | -3.01 |
BrCBr | -1.17 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | -3.59 |
Cc1ccc2cc(C)ccc2c1 | -4.89 |
CCSC(=O)N(CC(C)C)CC(C)C | -3.68 |
O=N(=O)OCC(CON(=O)=O)ON(=O)=O | -2.22 |
Nc1cccc(c1)N(=O)=O | -2.19 |
CCCCCl | -2.03 |
ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl | -4.19 |
Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F | -4.445 |
Nc3cc2c1ccccc1ccc2c4ccccc34 | -6.2 |
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O | -3.955 |
CCN2c1ccccc1N(C)C(=S)c3cccnc23 | -4.706 |
CC1CO1 | -0.59 |
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O | -3.796 |
CCNC(=S)NCC | -1.46 |
Oc1cc(Cl)cc(Cl)c1Cl | -2.67 |
CCCCC(=O)OC | -1.34 |
Nc1ccccc1 | -0.41 |
Cc1cccc2c(C)cccc12 | -4.679 |
NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl | -2.63 |
C1=Cc2cccc3cccc1c23 | -3.96 |
CCCCCOC(=O)CC | -1.28 |
CCNc1nc(NC(C)C)nc(OC)n1 | -2.084 |
c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 | -8.699 |
CCBr | -1.09 |
CCC#CCC | -1.99 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | -5.293 |
CCC(=C)C | -2.73 |
Oc1cccc2cccnc12 | -2.42 |
C1CCc2ccccc2C1 | -4.37 |
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 | -2.9 |
Brc1cc(Br)cc(Br)c1 | -5.6 |
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | -5.72 |
Cc1cc(=O)[nH]c(=S)[nH]1 | -2.436 |
COc1cc(CC=C)ccc1O | -1.56 |
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C | -1.708 |
c1cc2ccc3cccc4ccc(c1)c2c34 | -6.176 |
CCOC(C)OCC | -0.43 |
CC1(C)CON(Cc2ccccc2Cl)C1=O | -2.338 |
CCCCOCCO | -0.42 |
Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl | -5.82 |
CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O | -4.402 |
FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O | -4.047 |
c1ccc2ncccc2c1 | -1.3 |
COC(=O)c1cc(O)c(O)c(O)c1 | -1.24 |
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F | -1.8 |
Clc2ccc1oc(=O)[nH]c1c2 | -2.831 |
Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | -7.92 |
O=C1NC(=O)C(=O)C(=O)N1 | -1.25 |
ClCCCCl | -1.62 |
Fc1cccc(Br)c1 | -2.67 |
Clc1ccc(Br)cc1 | -3.63 |
CC(C)C(C)C | -3.65 |
CCC=C | -1.94 |
Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | -7.68 |
Nc1cc[nH]c(=O)n1 | -1.155 |
FC(F)(Cl)C(F)(Cl)Cl | -3.04 |
CCC#N | 0.28 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl | -6.51 |
COc1ccccc1N(=O)=O | -1.96 |
CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O | -4.12 |
CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3 | -4.8 |
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 | -9.018 |
CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O | -3.38 |
c1c(OC)c(OC)C2C(=O)OCC2c1 | -1.899 |
OCC(O)CO | 1.12 |
COc1ccccc1O | -1.96 |
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | -5.67 |
Cc1c2ccccc2cc3ccccc13 | -5.89 |
Cc1cc(=O)n(c2ccccc2)n1C | 0.715 |
CCCCOC | -0.99 |
Cc2cnc1cncnc1n2 | -0.854 |
CCNc1nc(Cl)nc(NCC)n1 | -4.55 |
CN(C)C(=O)C | 1.11 |
CSc1nc(nc(n1)N(C)C)N(C)C | -2.676 |
C=C | -0.4 |
CC(C)(C)CCO | -0.5 |
O=C1NC(=O)NC(=O)C1(CC)CC=C | -1.614 |
Oc1ccc(Cl)c(Cl)c1Cl | -2.67 |
COc1ccccc1 | -1.85 |
c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C | -4.53 |
CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O | -3.85 |
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2 | -4.16 |
CCc1ccc(C)cc1 | -3.11 |
CC(C)SC(C)C | -2.24 |
O=N(=O)c1cccc(c1)N(=O)=O | -2.29 |
Subsets and Splits