SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC(C)N(=O)=O | -0.62 |
c1ccc2c(c1)[nH]c3ccccc32 | -5.27 |
OCC(O)C(O)CO | 0.7 |
CCCOC(=O)c1ccc(N)cc1 | -2.452 |
CNC(=O)C=C(C)OP(=O)(OC)OC | 0.651 |
O=C1CCC(=O)N1 | 0.3 |
CCC(C)C(C)C | -4.28 |
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C | -4.16 |
CCN2c1ncccc1N(C)C(=S)c3cccnc23 | -4.634 |
O2c1ccccc1N(CC)C(=O)c3ccccc23 | -3.68 |
C1CCOCC1 | -0.03 |
CCCCCC#C | -3.01 |
c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O | -4.314 |
c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2 | -7.92 |
CCOC(=O)c1ccccc1 | -2.32 |
ClCC(C)C | -2 |
CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C | -4.3 |
CCCCCCCCCCCC(=O)OC | -4.69 |
CCCSCCC | -2.58 |
c1ccc2cc3cc4ccccc4cc3cc2c1 | -8.6 |
CCCCCBr | -3.08 |
CCCC/C=C/C | -3.82 |
Cc1ncc(N(=O)=O)n1CCO | -1.26 |
CCCCCC1CCCC1 | -6.08 |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl | -7.42 |
O=C1NC(=O)NC(=O)C1(CC)C(C)C | -2.148 |
CC(Cl)(Cl)Cl | -2 |
CON(C)C(=O)Nc1ccc(Cl)cc1 | -2.57 |
O=C2NC(=O)C1(CCCCC1)C(=O)N2 | -3.06 |
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 | -0.85 |
Cc1ccc(Br)cc1 | -3.19 |
CCOCC | -0.09 |
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2 | -4.376 |
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | -5.53 |
Cc1cc(C)c(O)c(C)c1 | -2.05 |
c1ccccc1 | -1.64 |
Clc1ccc(I)cc1 | -4.03 |
COc1ccc(NC(=O)N(C)C)cc1Cl | -2.564 |
CC(C)N(C(=O)CCl)c1ccccc1 | -2.48 |
C=Cc1ccccc1 | -2.82 |
COCOC | 0.48 |
Cc1ccccc1C | -2.8 |
CCC(C)O | 0.47 |
Oc1ccc(O)cc1 | -0.17 |
CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O | -4.955 |
C1c2ccccc2c3cc4ccccc4cc13 | -8.04 |
O=C1CNC(=O)N1 | -0.4 |
c1(O)cc(O)ccc1CCCCCC | -2.59 |
C=CCS(=O)SCC=C | -0.83 |
CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2 | -5.382 |
Cc1c(C)c2c3ccccc3ccc2c4ccccc14 | -7.01 |
CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO | -4.71 |
O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 | -3.93 |
Oc1c(Cl)cc(Cl)c(Cl)c1Cl | -3.1 |
Clc1cccc(Cl)c1 | -3.04 |
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | -7.15 |
CC(C)COC=O | -1.01 |
c1ccccc1SC | -2.39 |
CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 | -4.207 |
CCCCCC | -3.84 |
COC(=O)c1cccnc1 | -0.46 |
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F | -3.59 |
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl | -7.82 |
CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C | -4.925 |
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | -3.15 |
c1ccc2c(c1)c3ccccc3c4ccccc24 | -6.726 |
CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2 | -4.95 |
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | -6.96 |
CCc1ccccn1 | 0.51 |
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br | -2.28 |
c1ccc(cc1)c2ccccc2 | -4.345 |
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl | -8.71 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | -3.364 |
CC(C)CC(C)(C)O | -0.92 |
O=C2NC(=O)C1(CCCCCC1)C(=O)N2 | -3.168 |
OCC1OC(O)(CO)C(O)C1O | 0.64 |
Cc1cc(C)cc(O)c1 | -1.4 |
ClCC#CCOC(=O)Nc1cccc(Cl)c1 | -4.37 |
CC(=O)Nc1ccc(Cl)cc1 | -2.843 |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | -8.94 |
CCC(C)(C)C | -3.55 |
CNc1ccccc1 | -1.28 |
C=CCC=C | -2.09 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | -4.88 |
Cc1cc(cc(N(=O)=O)c1O)N(=O)=O | -1.456 |
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O | -3.604 |
Oc1cccc(Cl)c1 | -0.7 |
Clc1cccc(Br)c1 | -3.21 |
NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl | -3.05 |
O=C1NC(=O)NC(=O)C1(C)CC | -1.228 |
OCCOc1ccccc1 | -0.7 |
C(c1ccccc1)c2ccccc2 | -4.08 |
CCCCCC(O)CC | -1.98 |
CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O | -6.78 |
CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | -4.43 |
CCCC(C)CO | -1.11 |
CCCCC(C)(C)O | -1.08 |
CCc1ccccc1 | -2.77 |
O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C | -2.253 |
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | -6.317 |