SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | -5.54 |
CCC1(C(C)C)C(=O)NC(=O)NC1=O | -2.21 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C | -4.21 |
Cc1ncc(N(=O)=O)n1CCO | -1.22 |
Nc1ccc(Cl)cc1 | -1.66 |
CCCC(C)(C)CO | -1.52 |
c1ccoc1 | -0.82 |
COCCCNc1nc(NC(C)C)nc(SC)n1 | -2.928 |
CN(C)C(=O)NC1CC2CC1C3CCCC23 | -3.171 |
CC(C)(C)c1ccccc1 | -3.66 |
CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | -3.27 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C | -4.37 |
CCCOC | -0.39 |
CC(C)OC(=O)C | -0.55 |
Brc1ccccc1 | -2.55 |
CCOC(=O)c1ccc(O)cc1 | -2.35 |
O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -5.071 |
CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -5.37 |
c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67 | -9.332 |
O=c1[nH]cnc2[nH]ncc12 | -2.266 |
ClC=C | -1.75 |
CN(C)C(=O)C(c1ccccc1)c2ccccc2 | -2.98 |
BrC(Br)(Br)Br | -3.14 |
CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 | -4.871 |
O=C1NC(=O)c2ccccc12 | -2.61 |
OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl | -4.38 |
COC(=O)c1ccccc1 | -1.85 |
Cn1ccc(=O)[nH]c1=O | -0.807 |
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 | -3.73 |
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl | -6.47 |
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O | -3.29 |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | -3.8 |
C1CC=CC1 | -2.1 |
C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O) | -1.99 |
CCCCCCCCC | -5.88 |
Oc1ccccc1Cl | -1.06 |
c1cccc2c3c(C)cc4ccccc4c3ccc12 | -6.59 |
CCOc1ccccc1 | -2.33 |
CCOC(=O)C=Cc1ccccc1 | -3 |
Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C | -2.484 |
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O | -3.499 |
Cc1ccc(cc1)S(=O)(=O)N | -1.74 |
CC(OC(=O)Nc1cccc(Cl)c1)C#C | -2.617 |
CCCCCC(C)C | -5.08 |
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | -8.176 |
CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C | -3.538 |
CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23 | -3.754 |
CCC(O)C(C)C | -0.7 |
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O | -2.3 |
CC1(C)C2CCC1(C)C(O)C2 | -2.32 |
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O | -4.02 |
CCCCCCC | -4.53 |
Oc1cccc2ccccc12 | -2.22 |
C/C1CCCCC1\C | -4.3 |
COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O | -3.638 |
C1Cc2c3c1cccc3cc4c2ccc5ccccc54 | -7.85 |
CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C | -5.27 |
CCCCCC(=O)C | -1.45 |
COP(=O)(NC(C)=O)SC | 0.54 |
CCCCSP(=O)(SCCCC)SCCCC | -5.14 |
c1cC2C(=O)NC(=O)C2cc1 | -2.932 |
NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl | -2.68 |
CC=C(C)C | -2.56 |
Cc1ccc(C)c(C)c1 | -3.31 |
Oc1cc(Cl)c(Cl)cc1Cl | -2.21 |
c1ccc2c(c1)cnc3ccccc23 | -2.78 |
CCCC(C)(O)CC | -0.98 |
CCCCCCCC | -5.24 |
c1ccc2cc3ccccc3cc2c1 | -6.35 |
NNc1ccccc1 | 0.07 |
CCC=O | 0.58 |
C1CCCCCCC1 | -4.15 |
O=C1NC(=O)NC(=O)C1(CC=C)CC=C | -2.077 |
ClC(Cl)Cl | -1.17 |
Sc1nccc(=O)[nH]1 | -2.273 |
Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1 | -5.915 |
CC1=CCCCC1 | -3.27 |
CCCCC(CC)C=O | -2.13 |
COc2c1occc1c(OC)c3c(=O)cc(C)oc23 | -3.021 |
O=C1NC(=O)NC(=O)C1(CC)CCC(C)C | -2.658 |
c1ccc2c3c(ccc2c1)c4cccc5cccc3c45 | -8 |
CCC(CC)C=O | -1.52 |
CCCOCCC | -1.62 |
CCCCCCCCCCCCCCO | -5.84 |
Oc1c(Cl)ccc(Cl)c1Cl | -2.64 |
NC(=O)N | 0.96 |
CCCC#C | -1.64 |
Brc1cccc(Br)c1 | -3.54 |
CCCCCCCCCCCCCCCCCCO | -8.4 |
CC(=O)Nc1ccccc1 | -1.33 |
c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21 | -2.7 |
c1nccc(C(=O)NN)c1 | 0.009 |
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | -5.46 |
CC(C)CCOC=O | -1.52 |
CC(=O)c1ccccc1 | -1.28 |
c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 | -5.4 |
CCOP(=O)(OCC)OCC | 0.43 |
CC2(C)C1CCC(C)(C1)C2=O | -1.85 |
COc2cnc1cncnc1n2 | -0.91 |
ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl | -5.64 |
Subsets and Splits