SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCN2c1ccccc1N(C)C(=O)c3cccnc23
| -3.324
|
CC(Cl)Cl
| -1.29
|
Nc1ccc(cc1)S(N)(=O)=O
| -1.34
|
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O
| -6.49
|
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
| -4.64
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
| -4.194
|
Clc1cccc(Cl)c1Cl
| -4
|
ClC(Cl)(Cl)Cl
| -2.31
|
O=N(=O)c1cc(Cl)c(Cl)cc1
| -3.2
|
OC1CCCCCCC1
| -1.29
|
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
| -3.999
|
CCOc1ccc(NC(N)=O)cc1
| -2.17
|
C/C1CCC(\C)CC1
| -4.47
|
c1cnc2c(c1)ccc3ncccc23
| -2.68
|
COC(C)(C)C
| -0.24
|
COc1ccc(C=CC)cc1
| -3.13
|
CCCCCCCCCCCCCCCCO
| -7
|
O=c1cc[nH]c(=O)[nH]1
| -1.488
|
Nc1ncnc2nc[nH]c12
| -2.12
|
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl
| -7.21
|
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3
| -2.596
|
c1ccc2c(c1)c3cccc4c3c2cc5ccccc54
| -8.23
|
O=C(Nc1ccccc1)Nc2ccccc2
| -3.15
|
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
| -2.322
|
Clc1ccc(cc1)c2cccc(Cl)c2Cl
| -6.29
|
CC(C)c1ccc(NC(=O)N(C)C)cc1
| -3.536
|
CCN(CC)C(=O)CSc1ccc(Cl)nn1
| -1.716
|
CCC(C)(C)CO
| -1.04
|
CCCOC(=O)CCC
| -1.75
|
Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
| -3.22
|
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
| -4.2
|
C1CCCCCC1
| -3.51
|
CCCOC=O
| -0.49
|
CC(C)c1ccccc1C
| -3.76
|
Nc1cccc(Cl)c1
| -1.37
|
CC(C)CC(C)C
| -4.26
|
o1c2ccccc2c3ccccc13
| -4.6
|
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
| -3.42
|
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
| -3.43
|
c3ccc2nc1ccccc1cc2c3
| -3.67
|
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
| -3.11
|
OCC1OC(O)C(O)C(O)C1O
| 0.74
|
Cc1cccc(O)c1
| -0.68
|
CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O
| -3.586
|
CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23
| -6.005
|
O=N(=O)c1ccc(cc1)N(=O)=O
| -3.39
|
CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3
| -2.696
|
CCCCCCCCCC(=O)OCC
| -4.1
|
CN(C)C(=O)Nc1ccccc1
| -1.6
|
CCCOCC
| -0.66
|
CC(C)O
| 0.43
|
Cc1ccc2ccccc2c1
| -3.77
|
ClC(Br)Br
| -1.9
|
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2
| -4.43
|
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
| -3.37
|
ClCc1ccccc1
| -2.39
|
C/C=C/C=O
| 0.32
|
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
| -3.924
|
Cc1c2ccccc2c(C)c3ccccc13
| -6.57
|
CCCCCC(=O)OC
| -1.87
|
CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C
| -4.328
|
CC(=O)Nc1ccc(F)cc1
| -1.78
|
CCc1cccc(CC)c1N(COC)C(=O)CCl
| -3.26
|
C1CCC=CC1
| -2.59
|
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
| -3.09
|
c1cncnc1
| 1.1
|
Clc1ccc(cc1)N(=O)=O
| -2.92
|
CCC(=O)OC
| -0.14
|
Clc1ccccc1N(=O)=O
| -2.55
|
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
| -4.77
|
CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C
| -1.877
|
O=N(=O)c1ccccc1
| -1.8
|
Ic1ccccc1
| -3.01
|
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
| -3.78
|
COc1ccccc1OCC(O)COC(N)=O
| -0.985
|
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
| -4.19
|
Oc1cccc(Cl)c1Cl
| -1.3
|
CCCC(=O)OC
| -1.92
|
CCC(=O)Nc1ccc(Cl)c(Cl)c1
| -3
|
Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3
| -2.404
|
CCCCCC(=O)OCC
| -2.35
|
OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl
| -1.84
|
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
| -5.47
|
COc1nc(NC(C)C)nc(NC(C)C)n1
| -2.478
|
CCCCCCC=C
| -4.44
|
Cc1ccc(N)cc1
| -1.21
|
Nc1nccs1
| -0.36
|
c1ccccc1(OC(=O)NC)
| -1.803
|
CCCC(O)CC
| -0.8
|
c3ccc2c(O)c1ccccc1cc2c3
| -4.73
|
Cc1ccc2cc3ccccc3cc2c1
| -6.96
|
Cc1cccc(C)c1C
| -3.2
|
CNC(=O)Oc1ccc(N(C)C)c(C)c1
| -2.36
|
CCCCCCCC(C)O
| -2.74
|
CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
| -3.35
|
CCCC(=O)CC
| -0.83
|
Oc1c(Br)cc(C#N)cc1Br
| -3.33
|
Clc1ccc(cc1Cl)c2ccccc2
| -6.39
|
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
| -4.873
|
Oc1cccc2ncccc12
| -2.54
|
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