SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC
| -1.36
|
Clc1ccccc1Cl
| -3.05
|
Sc2nc1ccccc1s2
| -3.18
|
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
| -11.6
|
COc2c1occc1cc3ccc(=O)oc23
| -3.664
|
CC(=O)N
| 1.58
|
Cc1cccc2ccccc12
| -3.7
|
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
| -3.57
|
CC(O)C(C)(C)C
| -0.62
|
CCCC(=O)OCC
| -1.36
|
CC2=CC(=O)c1ccccc1C2=O
| -3.03
|
c1ccc2c(c1)ccc3ccccc32
| -5.26
|
Cc1ccnc(C)c1
| 0.38
|
CCCCCCCCCO
| -3.01
|
BrCBr
| -1.17
|
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
| -3.59
|
Cc1ccc2cc(C)ccc2c1
| -4.89
|
CCSC(=O)N(CC(C)C)CC(C)C
| -3.68
|
O=N(=O)OCC(CON(=O)=O)ON(=O)=O
| -2.22
|
Nc1cccc(c1)N(=O)=O
| -2.19
|
CCCCCl
| -2.03
|
ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl
| -4.19
|
Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
| -4.445
|
Nc3cc2c1ccccc1ccc2c4ccccc34
| -6.2
|
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
| -3.955
|
CCN2c1ccccc1N(C)C(=S)c3cccnc23
| -4.706
|
CC1CO1
| -0.59
|
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
| -3.796
|
CCNC(=S)NCC
| -1.46
|
Oc1cc(Cl)cc(Cl)c1Cl
| -2.67
|
CCCCC(=O)OC
| -1.34
|
Nc1ccccc1
| -0.41
|
Cc1cccc2c(C)cccc12
| -4.679
|
NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl
| -2.63
|
C1=Cc2cccc3cccc1c23
| -3.96
|
CCCCCOC(=O)CC
| -1.28
|
CCNc1nc(NC(C)C)nc(OC)n1
| -2.084
|
c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
| -8.699
|
CCBr
| -1.09
|
CCC#CCC
| -1.99
|
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C
| -5.293
|
CCC(=C)C
| -2.73
|
Oc1cccc2cccnc12
| -2.42
|
C1CCc2ccccc2C1
| -4.37
|
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
| -2.9
|
Brc1cc(Br)cc(Br)c1
| -5.6
|
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
| -5.72
|
Cc1cc(=O)[nH]c(=S)[nH]1
| -2.436
|
COc1cc(CC=C)ccc1O
| -1.56
|
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C
| -1.708
|
c1cc2ccc3cccc4ccc(c1)c2c34
| -6.176
|
CCOC(C)OCC
| -0.43
|
CC1(C)CON(Cc2ccccc2Cl)C1=O
| -2.338
|
CCCCOCCO
| -0.42
|
Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl
| -5.82
|
CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O
| -4.402
|
FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O
| -4.047
|
c1ccc2ncccc2c1
| -1.3
|
COC(=O)c1cc(O)c(O)c(O)c1
| -1.24
|
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
| -1.8
|
Clc2ccc1oc(=O)[nH]c1c2
| -2.831
|
Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
| -7.92
|
O=C1NC(=O)C(=O)C(=O)N1
| -1.25
|
ClCCCCl
| -1.62
|
Fc1cccc(Br)c1
| -2.67
|
Clc1ccc(Br)cc1
| -3.63
|
CC(C)C(C)C
| -3.65
|
CCC=C
| -1.94
|
Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
| -7.68
|
Nc1cc[nH]c(=O)n1
| -1.155
|
FC(F)(Cl)C(F)(Cl)Cl
| -3.04
|
CCC#N
| 0.28
|
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl
| -6.51
|
COc1ccccc1N(=O)=O
| -1.96
|
CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O
| -4.12
|
CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3
| -4.8
|
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
| -9.018
|
CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O
| -3.38
|
c1c(OC)c(OC)C2C(=O)OCC2c1
| -1.899
|
OCC(O)CO
| 1.12
|
COc1ccccc1O
| -1.96
|
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
| -5.67
|
Cc1c2ccccc2cc3ccccc13
| -5.89
|
Cc1cc(=O)n(c2ccccc2)n1C
| 0.715
|
CCCCOC
| -0.99
|
Cc2cnc1cncnc1n2
| -0.854
|
CCNc1nc(Cl)nc(NCC)n1
| -4.55
|
CN(C)C(=O)C
| 1.11
|
CSc1nc(nc(n1)N(C)C)N(C)C
| -2.676
|
C=C
| -0.4
|
CC(C)(C)CCO
| -0.5
|
O=C1NC(=O)NC(=O)C1(CC)CC=C
| -1.614
|
Oc1ccc(Cl)c(Cl)c1Cl
| -2.67
|
COc1ccccc1
| -1.85
|
c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C
| -4.53
|
CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O
| -3.85
|
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
| -4.16
|
CCc1ccc(C)cc1
| -3.11
|
CC(C)SC(C)C
| -2.24
|
O=N(=O)c1cccc(c1)N(=O)=O
| -2.29
|
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