SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC1=C(SCCO1)C(=O)Nc2ccccc2 | -3.14 |
CCOc2ccc1nc(sc1c2)S(N)(=O)=O | -3.81 |
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | -4.28 |
ClCBr | -0.89 |
CCC1(CC)C(=O)NC(=O)N(C)C1=O | -2.23 |
CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -4.63 |
NC(=O)NCc1ccccc1 | -0.95 |
CN(C)C(=O)Nc1ccc(C)c(Cl)c1 | -3.483 |
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | -3.592 |
OC1CCCCCC1 | -0.88 |
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl | -2.154 |
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | -3.36 |
CC(=O)Nc1nnc(s1)S(N)(=O)=O | -2.36 |
Oc1ccc(cc1)N(=O)=O | -0.74 |
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl | -6.307 |
C1CCOC1 | 0.49 |
Nc1ccccc1N(=O)=O | -1.96 |
Clc1cccc(c1Cl)c2cccc(Cl)c2Cl | -7.28 |
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | -3.81 |
Cc1c(cccc1N(=O)=O)N(=O)=O | -3 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | -4.42 |
CCN(CC)c1nc(Cl)nc(n1)N(CC)CC | -4.411 |
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O | -5.4 |
c1(Br)c(Br)cc(Br)cc1 | -4.5 |
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O | -3.952 |
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C | -2.356 |
c1(O)c(C)ccc(C(C)C)c1 | -2.08 |
C1SC(=S)NC1(=O) | -1.77 |
Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O | -3.083 |
ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl | -5.259 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | -4.86 |
C1CCCCC1 | -3.1 |
ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl | -7.278 |
CN(C)C=Nc1ccc(Cl)cc1C | -2.86 |
CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O | -5.24 |
CCCCCCCCO | -2.39 |
CCSCC | -1.34 |
ClCCCl | -1.06 |
CCC(C)(C)Cl | -2.51 |
ClCCBr | -1.32 |
Nc1ccc(cc1)N(=O)=O | -2.37 |
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O | -0.244 |
CCN2c1ncccc1N(CC)C(=O)c3cccnc23 | -2.86 |
Clc1ccccc1 | -2.38 |
CCCCCCCC=C | -5.05 |
Brc1ccc(I)cc1 | -4.56 |
CCC(C)(O)CC | -0.36 |
CCCCCc1ccccc1 | -4.64 |
NC(=O)NC1NC(=O)NC1=O | -1.6 |
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 | -4.571 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | -7.2 |
CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -5.184 |
Clc1cccc2ccccc12 | -3.93 |
CCN2c1ccccc1N(C)C(=O)c3ccccc23 | -4.749 |
CCCCC(C)O | -0.89 |
CCCC1CCCC1 | -4.74 |
CCOC(=O)c1cncn1C(C)c2ccccc2 | -4.735 |
Oc1ccc(Cl)c(Cl)c1 | -1.25 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | -8.017 |
c2ccc1ocnc1c2 | -1.16 |
CCCCCO | -0.6 |
CCN(CC)c1ccccc1 | -3.03 |
Fc1cccc(F)c1 | -2 |
ClCCC#N | -0.29 |
CC(C)(C)Cc1ccccc1 | -4.15 |
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1 | -2.322 |
Clc1ccccc1I | -3.54 |
c2ccc1[nH]nnc1c2 | -0.78 |
CNC(=O)Oc1cccc2CC(C)(C)Oc12 | -2.8 |
Cc1cccc(C)c1O | -1.29 |
CC(C)C(C)O | -0.18 |
c1ccccc1C(O)c2ccccc2 | -2.55 |
CCCCCCCCCC(=O)OC | -4.69 |
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O | -4.31 |
CC(C)CBr | -2.43 |
CCI | -1.6 |
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C | -1.95 |
CCCCCCBr | -3.81 |
CCCC(C)C | -3.74 |
Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F | -7.321 |
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl | -2.73 |
ON=Cc1ccc(o1)N(=O)=O | -2.19 |
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | -8.003 |
Nc1nc[nH]n1 | 0.522 |
BrC(Br)Br | -1.91 |
COP(=O)(OC)C(O)C(Cl)(Cl)Cl | -0.22 |
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12 | -5.233 |
OCc1ccccc1 | -0.4 |
O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 | -2.84 |
Oc1ccc(Br)cc1 | -1.09 |
CC(C)Br | -1.59 |
CC(C)CC(C)(C)C | -4.74 |
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O | -2.89 |
CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O | -3.796 |
CCC | -1.94 |
Nc1cc(nc(N)n1=O)N2CCCCC2 | -1.989 |
Nc2cccc3nc1ccccc1cc23 | -4.22 |
c1ccc2cc3c4cccc5cccc(c3cc2c1)c45 | -8.49 |
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | -5.666 |
C1Cc2cccc3cccc1c23 | -4.63 |