SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O | -2.647 |
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | -6.025 |
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C | -5.19 |
CCOC(=O)CC | -0.66 |
CSc1nc(NC(C)C)nc(NC(C)C)n1 | -4.1 |
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 | -3.9 |
Cc1cc2ccccc2cc1C | -4.72 |
Clc1ccc(cc1)c2cc(Cl)ccc2Cl | -6.25 |
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | -7.39 |
NC(N)=NC#N | -0.31 |
ClC(Cl)(Cl)N(=O)=O | -2 |
Clc1cccc(Cl)c1c2ccccc2 | -5.21 |
COc1ccc(C=O)cc1 | -1.49 |
CC(=O)Nc1ccc(cc1)N(=O)=O | -2.692 |
CCCCCCC(=O)OCC | -2.74 |
CC(=O)Nc1ccc(O)cc1 | -1.03 |
c2ccc1[nH]ncc1c2 | -2.16 |
CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO | -4.31 |
Nc2nc1[nH]cnc1c(=O)[nH]2 | -3.583 |
COC(=O)C | 0.46 |
CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O | -4.743 |
CCCC(O)C=C | -0.59 |
OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 | -3.931 |
CCCCOCCCC | -1.85 |
CCCCCCCCCCCCO | -4.8 |
CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 | -3.36 |
CCCC(C)(C)O | -0.49 |
Nc1nc(=O)[nH]cc1F | -0.972 |
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC | -3.84 |
CCCCCC(C)(C)O | -1.72 |
Cc1c(C)c(C)c(C)c(C)c1C | -5.23 |
CC(C)c1ccc(C)cc1O | -2.22 |
c2cnc1ncncc1n2 | 0.02 |
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O | -4.66 |
C | -0.9 |
c2ccc1NCCc1c2 | -1.04 |
O=N(=O)c1cccc2ccccc12 | -3.54 |
CCC(C)C(=O)C | -0.67 |
Nc1nc(O)nc2nc[nH]c12 | -3.401 |
OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 | -4.445 |
CN(=O)=O | 0.26 |
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl | -4.88 |
C=CCCC=C | -2.68 |
c2ccc1[nH]ccc1c2 | -1.52 |
CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O | -3.69 |
CCCCC=C | -3.23 |
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O | -3.79 |
CCC1CCCCC1 | -4.25 |
CCCCCCCC(=O)C | -2.58 |
COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3 | -3.88 |
CC(C)OC(=O)Nc1cccc(Cl)c1 | -3.38 |
CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 | -4.114 |
CNC(=O)Oc1cccc2ccccc12 | -3.224 |
C#C | 0.29 |
Cc1cncc(C)c1 | 0.38 |
C1C=CCC=C1 | -2.06 |
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | -2.518 |
CC(O)c1ccccc1 | -0.92 |
CC(Cl)CCl | -1.6 |
CCCC=C(CC)C=O | -2.46 |
CCOP(=S)(OCC)SCCSCC | -4.23 |
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -5.284 |
Clc1ccc(cc1)c2c(Cl)cccc2Cl | -6.14 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 | -6.02 |
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl | -4.46 |
c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1 | -6.637 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | -3.24 |
Cc1cc(C)cc(C)c1 | -3.4 |
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | -5.115 |
CCCCCCCCCCCCCCCO | -6.35 |
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl | -7.39 |
O=C1NC(=O)NC(=O)C1(C)C | -1.742 |
CC(C)I | -2.09 |
O=N(=O)c1ccccc1N(=O)=O | -3.1 |
CC(C)C(=O)C | -0.12 |
CCCCCCCCCCCCCCCC | -8.4 |
CC12CCC(CC1)C(C)(C)O2 | -1.74 |
Cc2cccc3sc1nncn1c23 | -2.07 |
CCCCCCC(=O)C | -2.05 |
CCCCCCCCC(=O)OC | -3.38 |
Fc1ccc(F)cc1 | -1.97 |
O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 | -2.676 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | -5.68 |
CCO | 1.1 |
O=C2NC(=O)C1(CCCC1)C(=O)N2 | -2.349 |
c1c(NC(=O)OC(C)C(=O)NCC)cccc1 | -1.83 |
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C | -5.24 |
CN(C)C(=O)NC1CCCCCCC1 | -2.218 |
ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl | -6.8 |
CCCCCCCCBr | -5.06 |
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12 | -4.883 |
CN(C)c2c(C)n(C)n(c1ccccc1)c2=O | -0.364 |
CCC(O)CC | -0.24 |
Cc1ccc(cc1)N(=O)=O | -2.49 |
CC(C)CCCO | -1.14 |
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C | -4.57 |
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 | -4.93 |
Nc2cnn(c1ccccc1)c(=O)c2Cl | -2.878 |
CCC(C)(C)O | 0.15 |
Cc1ccc(O)cc1 | -0.73 |