SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O | -6.34 |
Brc1ccc(Br)cc1 | -4.07 |
Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O | -2.82 |
Oc1ccc(cc1)c2ccccc2 | -3.48 |
CC1=C(CCCO1)C(=O)Nc2ccccc2 | -2.56 |
CCOC=C | -0.85 |
CCC#C | -1.24 |
COc1ncnc2nccnc12 | -1.11 |
CCCCC(C)(O)CC | -1.6 |
Clc1ccc(Cl)cc1 | -3.27 |
O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -4.47 |
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O | -1.981 |
Cc1c[nH]c2ccccc12 | -2.42 |
COc2ncc1nccnc1n2 | -1.11 |
CNC(=O)Oc1ccccc1C2OCCO2 | -1.57 |
C1N(C(=O)NCC(C)C)C(=O)NC1 | -2.15 |
CC#N | 0.26 |
CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2 | -4.7 |
CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C | -3.59 |
ClCC(Cl)(Cl)Cl | -2.18 |
CCCCO | 0 |
CC1CCCCC1NC(=O)Nc2ccccc2 | -4.11 |
Clc1cc(Cl)cc(Cl)c1 | -4.48 |
O=Cc1ccco1 | -0.1 |
CC(C)CCO | -0.51 |
O=Cc2ccc1OCOc1c2 | -1.63 |
CC(=C)C | -2.33 |
O=Cc1ccccc1 | -1.19 |
CC(=C)C(=C)C | -2.4 |
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C | -4.71 |
O2c1ccccc1N(C)C(=O)c3cccnc23 | -3.672 |
C1c2ccccc2c3ccccc13 | -5 |
CC1CCCCC1 | -3.85 |
NC(=N)NS(=O)(=O)c1ccc(N)cc1 | -1.99 |
COC(=O)c1ccc(O)cc1 | -1.827 |
CC1CCCO1 | 0.11 |
CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C | -3.09 |
OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O | -0.85 |
CCCI | -2.29 |
CCNc1nc(NC(C)C)nc(SC)n1 | -3.04 |
CCCO | 0.62 |
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | -3.817 |
CCCC(C)O | -0.29 |
OC(C(=O)c1ccccc1)c2ccccc2 | -2.85 |
Cc1ccc(O)c(C)c1 | -1.19 |
Clc1cccc(c1)N(=O)=O | -2.77 |
Cc2c(N)c(=O)n(c1ccccc1)n2C | -0.624 |
Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl | -6.57 |
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl | -4.92 |
CCNc1nc(NC(C)(C)C)nc(SC)n1 | -4 |
CCC(C)CCO | -0.71 |
Cc2ncc1nccnc1n2 | -0.12 |
CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C | -5.507 |
CCCCI | -2.96 |
Brc1ccc2ccccc2c1 | -4.4 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | -4.081 |
FC(F)(F)c1ccccc1 | -2.51 |
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC | -6.144 |
c1ccc2c(c1)sc3ccccc23 | -4.38 |
Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl | -7.8 |
Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl | -8.01 |
CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O | -3.893 |
c1ccccc1C(O)C(O)c2ccccc2 | -1.93 |
COC(=O)c1ccccc1C(=O)OC | -1.66 |
CCCCCCCC(=O)OCC | -3.39 |
CCSSCC | -2.42 |
CCOCCOCC | -0.77 |
Clc1cc(Cl)c(Cl)cc1Cl | -5.56 |
Nc1ccc(cc1)c2ccc(N)cc2 | -2.7 |
CCCCCC=C | -3.73 |
CCCCc1c(C)nc(NCC)[nH]c1=O | -3.028 |
O=C1NC(=O)NC(=O)C1(CC)C(C)CCC | -2.39 |
Nc1ccccc1Cl | -1.52 |
COc1cccc(Cl)c1 | -2.78 |
CCCCN(CC)C(=O)SCCC | -3.53 |
CCCCOC=O | -1.37 |
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO | -3.18 |
BrC(Cl)Cl | -1.54 |
CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) | -3.48 |
c1ccc(cc1)c2ccc(cc2)c3ccccc3 | -7.11 |
Oc1ccc(C=O)cc1 | -0.96 |
CBr | -0.79 |
Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2 | -3.8 |
CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O | -5.839 |
CCc1ccc2ccccc2c1 | -4.29 |
Nc1c(C)c[nH]c(=O)n1 | -1.458 |
Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl | -7.92 |
c1c(NC(=O)c2ccccc2(I))cccc1 | -4.21 |
Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C | -3.685 |
Fc1ccccc1Br | -2.7 |
Oc1ccc(Cl)cc1Cl | -1.55 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2 | -6.291 |
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 | -4.16 |
O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -4.907 |
C1CCCC1 | -2.64 |
Cc1ccccc1N | -2.21 |
c1(OC)ccc(CC=C)cc1 | -2.92 |
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 | -2.93 |
CC(C)C=C | -2.73 |
Oc1ccccn1 | 1.02 |