SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCN2c1ccccc1N(C)C(=O)c3cccnc23 | -3.324 |
CC(Cl)Cl | -1.29 |
Nc1ccc(cc1)S(N)(=O)=O | -1.34 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O | -6.49 |
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | -4.64 |
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | -4.194 |
Clc1cccc(Cl)c1Cl | -4 |
ClC(Cl)(Cl)Cl | -2.31 |
O=N(=O)c1cc(Cl)c(Cl)cc1 | -3.2 |
OC1CCCCCCC1 | -1.29 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | -3.999 |
CCOc1ccc(NC(N)=O)cc1 | -2.17 |
C/C1CCC(\C)CC1 | -4.47 |
c1cnc2c(c1)ccc3ncccc23 | -2.68 |
COC(C)(C)C | -0.24 |
COc1ccc(C=CC)cc1 | -3.13 |
CCCCCCCCCCCCCCCCO | -7 |
O=c1cc[nH]c(=O)[nH]1 | -1.488 |
Nc1ncnc2nc[nH]c12 | -2.12 |
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl | -7.21 |
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 | -2.596 |
c1ccc2c(c1)c3cccc4c3c2cc5ccccc54 | -8.23 |
O=C(Nc1ccccc1)Nc2ccccc2 | -3.15 |
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | -2.322 |
Clc1ccc(cc1)c2cccc(Cl)c2Cl | -6.29 |
CC(C)c1ccc(NC(=O)N(C)C)cc1 | -3.536 |
CCN(CC)C(=O)CSc1ccc(Cl)nn1 | -1.716 |
CCC(C)(C)CO | -1.04 |
CCCOC(=O)CCC | -1.75 |
Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O | -3.22 |
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | -4.2 |
C1CCCCCC1 | -3.51 |
CCCOC=O | -0.49 |
CC(C)c1ccccc1C | -3.76 |
Nc1cccc(Cl)c1 | -1.37 |
CC(C)CC(C)C | -4.26 |
o1c2ccccc2c3ccccc13 | -4.6 |
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C | -3.42 |
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F | -3.43 |
c3ccc2nc1ccccc1cc2c3 | -3.67 |
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | -3.11 |
OCC1OC(O)C(O)C(O)C1O | 0.74 |
Cc1cccc(O)c1 | -0.68 |
CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O | -3.586 |
CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 | -6.005 |
O=N(=O)c1ccc(cc1)N(=O)=O | -3.39 |
CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3 | -2.696 |
CCCCCCCCCC(=O)OCC | -4.1 |
CN(C)C(=O)Nc1ccccc1 | -1.6 |
CCCOCC | -0.66 |
CC(C)O | 0.43 |
Cc1ccc2ccccc2c1 | -3.77 |
ClC(Br)Br | -1.9 |
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 | -4.43 |
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | -3.37 |
ClCc1ccccc1 | -2.39 |
C/C=C/C=O | 0.32 |
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1 | -3.924 |
Cc1c2ccccc2c(C)c3ccccc13 | -6.57 |
CCCCCC(=O)OC | -1.87 |
CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C | -4.328 |
CC(=O)Nc1ccc(F)cc1 | -1.78 |
CCc1cccc(CC)c1N(COC)C(=O)CCl | -3.26 |
C1CCC=CC1 | -2.59 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | -3.09 |
c1cncnc1 | 1.1 |
Clc1ccc(cc1)N(=O)=O | -2.92 |
CCC(=O)OC | -0.14 |
Clc1ccccc1N(=O)=O | -2.55 |
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | -4.77 |
CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C | -1.877 |
O=N(=O)c1ccccc1 | -1.8 |
Ic1ccccc1 | -3.01 |
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O | -3.78 |
COc1ccccc1OCC(O)COC(N)=O | -0.985 |
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | -4.19 |
Oc1cccc(Cl)c1Cl | -1.3 |
CCCC(=O)OC | -1.92 |
CCC(=O)Nc1ccc(Cl)c(Cl)c1 | -3 |
Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3 | -2.404 |
CCCCCC(=O)OCC | -2.35 |
OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl | -1.84 |
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C | -5.47 |
COc1nc(NC(C)C)nc(NC(C)C)n1 | -2.478 |
CCCCCCC=C | -4.44 |
Cc1ccc(N)cc1 | -1.21 |
Nc1nccs1 | -0.36 |
c1ccccc1(OC(=O)NC) | -1.803 |
CCCC(O)CC | -0.8 |
c3ccc2c(O)c1ccccc1cc2c3 | -4.73 |
Cc1ccc2cc3ccccc3cc2c1 | -6.96 |
Cc1cccc(C)c1C | -3.2 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 | -2.36 |
CCCCCCCC(C)O | -2.74 |
CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2 | -3.35 |
CCCC(=O)CC | -0.83 |
Oc1c(Br)cc(C#N)cc1Br | -3.33 |
Clc1ccc(cc1Cl)c2ccccc2 | -6.39 |
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3 | -4.873 |
Oc1cccc2ncccc12 | -2.54 |