SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | -3.45 |
c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) | -5.43 |
C1OC(O)C(O)C(O)C1O | 0.39 |
ClCCl | -0.63 |
CCc1cccc2ccccc12 | -4.17 |
COC=O | 0.58 |
Oc1ccccc1N(=O)=O | -1.74 |
Cc1c[nH]c(=O)[nH]c1=O | -1.506 |
CC(C)C | -2.55 |
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23 | -1.23 |
Oc1c(I)cc(C#N)cc1I | -3.61 |
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O | -4.7 |
CCCCC | -3.18 |
c1ccccc1O | 0 |
Nc3ccc2cc1ccccc1cc2c3 | -5.17 |
Cn1cnc2n(C)c(=O)[nH]c(=O)c12 | -2.523 |
c1ccc2cnccc2c1 | -1.45 |
COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 | -4.432 |
CCCCCCc1ccccc1 | -5.21 |
Clc1ccccc1c2ccccc2 | -4.54 |
CCCC(=C)C | -3.03 |
CC(C)C(C)C(C)C | -4.8 |
Clc1cc(Cl)c(Cl)c(Cl)c1Cl | -5.65 |
Oc1cccc(c1)N(=O)=O | -1.01 |
CCCCCCCCC=C | -5.51 |
CC(=O)OCC(COC(=O)C)OC(=O)C | -0.6 |
CCCCc1c(C)nc(nc1O)N(C)C | -2.24 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2 | -7.337 |
c1ccncc1 | 0.76 |
CCCCCCCBr | -4.43 |
Cc1ccncc1C | 0.36 |
CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO | -3.43 |
CCSCc1ccccc1OC(=O)NC | -2.09 |
CCOC(=O)CC(=O)OCC | -0.82 |
CC1=CCC(CC1)C(C)=C | -4.26 |
C1Cc2ccccc2C1 | -3.04 |
CC(C)(C)c1ccc(O)cc1 | -2.41 |
O=C2NC(=O)C1(CC1)C(=O)N2 | -1.886 |
Clc1cccc(I)c1 | -3.55 |
Brc1cccc2ccccc12 | -4.35 |
CC/C=C/C | -2.54 |
Cc1cccc(C)n1 | 0.45 |
ClC=C(Cl)Cl | -1.96 |
Nc1cccc2ccccc12 | -1.92 |
Cc1cccc(C)c1 | -2.82 |
Oc2ncc1nccnc1n2 | -1.947 |
CO | 1.57 |
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | -2.468 |
CCC(=O)C | 0.52 |
Fc1c[nH]c(=O)[nH]c1=O | -1.077 |
Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O | -1.95 |
Oc1cccc(O)c1 | 0.81 |
CCCCCCO | -1.24 |
CCCCCCl | -2.73 |
C=CC=C | -1.87 |
CCCOC(=O)C | -0.72 |
Oc2ccc1CCCCc1c2 | -1.99 |
NC(=O)CCl | -0.02 |
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | -6.62 |
Cc1ccc(Cl)cc1 | -3.08 |
CSc1nnc(c(=O)n1N)C(C)(C)C | -2.253 |
Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1 | -6.01 |
CCCCCC=O | -1.3 |
CCCCOC(=O)c1ccc(N)cc1 | -3.082 |
O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 | -3.043 |
CC(C)=CCC/C(C)=C\CO | -2.46 |
Clc1ccc(cc1)c2ccccc2Cl | -5.28 |
O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -6.523 |
CCN(=O)=O | -0.22 |
CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | -6.124 |
Clc1ccc(Cl)c(Cl)c1Cl | -4.57 |
CCCC(C)(COC(N)=O)COC(N)=O | -1.807 |
CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C | -4.65 |
CI | -1 |
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 | -1.13 |
O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -6.301 |
CC1=CC(=O)CC(C)(C)C1 | -1.06 |
O=C1NC(=O)NC(=O)C1(CC)C(C)CC | -2.39 |
CCCCC(=O)CCCC | -2.58 |
CCC1(CCC(=O)NC1=O)c2ccccc2 | -2.337 |
CCC(C)CC | -3.68 |
CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3 | -8.6 |
Cc1ccccc1n3c(C)nc2ccccc2c3=O | -2.925 |
ClCC#N | -0.092 |
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl | -5.752 |
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C | -5.66 |
c1ccnnc1 | 1.1 |
Clc1cc(Cl)c(Cl)c(Cl)c1 | -4.63 |
C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21 | -7.32 |
Nc1ccccc1O | -0.72 |
CCCCCCCCC(=O)OCC | -3.8 |
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C | -1.601 |
CNC(=O)Oc1ccccc1OC(C)C | -2.05 |
CCC(C)Cl | -1.96 |
Oc1ccc2ccccc2c1 | -2.28 |
CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C | -5.696 |
CCCCC#C | -2.36 |
CCCCCCCC#C | -4.24 |
Cc1ccccc1Cl | -3.52 |
CC(C)OC(C)C | -1.1 |