SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
| -3.45
|
c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl)
| -5.43
|
C1OC(O)C(O)C(O)C1O
| 0.39
|
ClCCl
| -0.63
|
CCc1cccc2ccccc12
| -4.17
|
COC=O
| 0.58
|
Oc1ccccc1N(=O)=O
| -1.74
|
Cc1c[nH]c(=O)[nH]c1=O
| -1.506
|
CC(C)C
| -2.55
|
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23
| -1.23
|
Oc1c(I)cc(C#N)cc1I
| -3.61
|
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O
| -4.7
|
CCCCC
| -3.18
|
c1ccccc1O
| 0
|
Nc3ccc2cc1ccccc1cc2c3
| -5.17
|
Cn1cnc2n(C)c(=O)[nH]c(=O)c12
| -2.523
|
c1ccc2cnccc2c1
| -1.45
|
COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
| -4.432
|
CCCCCCc1ccccc1
| -5.21
|
Clc1ccccc1c2ccccc2
| -4.54
|
CCCC(=C)C
| -3.03
|
CC(C)C(C)C(C)C
| -4.8
|
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
| -5.65
|
Oc1cccc(c1)N(=O)=O
| -1.01
|
CCCCCCCCC=C
| -5.51
|
CC(=O)OCC(COC(=O)C)OC(=O)C
| -0.6
|
CCCCc1c(C)nc(nc1O)N(C)C
| -2.24
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
| -7.337
|
c1ccncc1
| 0.76
|
CCCCCCCBr
| -4.43
|
Cc1ccncc1C
| 0.36
|
CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO
| -3.43
|
CCSCc1ccccc1OC(=O)NC
| -2.09
|
CCOC(=O)CC(=O)OCC
| -0.82
|
CC1=CCC(CC1)C(C)=C
| -4.26
|
C1Cc2ccccc2C1
| -3.04
|
CC(C)(C)c1ccc(O)cc1
| -2.41
|
O=C2NC(=O)C1(CC1)C(=O)N2
| -1.886
|
Clc1cccc(I)c1
| -3.55
|
Brc1cccc2ccccc12
| -4.35
|
CC/C=C/C
| -2.54
|
Cc1cccc(C)n1
| 0.45
|
ClC=C(Cl)Cl
| -1.96
|
Nc1cccc2ccccc12
| -1.92
|
Cc1cccc(C)c1
| -2.82
|
Oc2ncc1nccnc1n2
| -1.947
|
CO
| 1.57
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
| -2.468
|
CCC(=O)C
| 0.52
|
Fc1c[nH]c(=O)[nH]c1=O
| -1.077
|
Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O
| -1.95
|
Oc1cccc(O)c1
| 0.81
|
CCCCCCO
| -1.24
|
CCCCCCl
| -2.73
|
C=CC=C
| -1.87
|
CCCOC(=O)C
| -0.72
|
Oc2ccc1CCCCc1c2
| -1.99
|
NC(=O)CCl
| -0.02
|
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
| -6.62
|
Cc1ccc(Cl)cc1
| -3.08
|
CSc1nnc(c(=O)n1N)C(C)(C)C
| -2.253
|
Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1
| -6.01
|
CCCCCC=O
| -1.3
|
CCCCOC(=O)c1ccc(N)cc1
| -3.082
|
O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23
| -3.043
|
CC(C)=CCC/C(C)=C\CO
| -2.46
|
Clc1ccc(cc1)c2ccccc2Cl
| -5.28
|
O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
| -6.523
|
CCN(=O)=O
| -0.22
|
CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
| -6.124
|
Clc1ccc(Cl)c(Cl)c1Cl
| -4.57
|
CCCC(C)(COC(N)=O)COC(N)=O
| -1.807
|
CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C
| -4.65
|
CI
| -1
|
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
| -1.13
|
O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
| -6.301
|
CC1=CC(=O)CC(C)(C)C1
| -1.06
|
O=C1NC(=O)NC(=O)C1(CC)C(C)CC
| -2.39
|
CCCCC(=O)CCCC
| -2.58
|
CCC1(CCC(=O)NC1=O)c2ccccc2
| -2.337
|
CCC(C)CC
| -3.68
|
CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3
| -8.6
|
Cc1ccccc1n3c(C)nc2ccccc2c3=O
| -2.925
|
ClCC#N
| -0.092
|
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
| -5.752
|
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C
| -5.66
|
c1ccnnc1
| 1.1
|
Clc1cc(Cl)c(Cl)c(Cl)c1
| -4.63
|
C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21
| -7.32
|
Nc1ccccc1O
| -0.72
|
CCCCCCCCC(=O)OCC
| -3.8
|
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
| -1.601
|
CNC(=O)Oc1ccccc1OC(C)C
| -2.05
|
CCC(C)Cl
| -1.96
|
Oc1ccc2ccccc2c1
| -2.28
|
CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C
| -5.696
|
CCCCC#C
| -2.36
|
CCCCCCCC#C
| -4.24
|
Cc1ccccc1Cl
| -3.52
|
CC(C)OC(C)C
| -1.1
|
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