SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC(C)N(=O)=O
| -0.62
|
c1ccc2c(c1)[nH]c3ccccc32
| -5.27
|
OCC(O)C(O)CO
| 0.7
|
CCCOC(=O)c1ccc(N)cc1
| -2.452
|
CNC(=O)C=C(C)OP(=O)(OC)OC
| 0.651
|
O=C1CCC(=O)N1
| 0.3
|
CCC(C)C(C)C
| -4.28
|
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
| -4.16
|
CCN2c1ncccc1N(C)C(=S)c3cccnc23
| -4.634
|
O2c1ccccc1N(CC)C(=O)c3ccccc23
| -3.68
|
C1CCOCC1
| -0.03
|
CCCCCC#C
| -3.01
|
c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O
| -4.314
|
c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2
| -7.92
|
CCOC(=O)c1ccccc1
| -2.32
|
ClCC(C)C
| -2
|
CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C
| -4.3
|
CCCCCCCCCCCC(=O)OC
| -4.69
|
CCCSCCC
| -2.58
|
c1ccc2cc3cc4ccccc4cc3cc2c1
| -8.6
|
CCCCCBr
| -3.08
|
CCCC/C=C/C
| -3.82
|
Cc1ncc(N(=O)=O)n1CCO
| -1.26
|
CCCCCC1CCCC1
| -6.08
|
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl
| -7.42
|
O=C1NC(=O)NC(=O)C1(CC)C(C)C
| -2.148
|
CC(Cl)(Cl)Cl
| -2
|
CON(C)C(=O)Nc1ccc(Cl)cc1
| -2.57
|
O=C2NC(=O)C1(CCCCC1)C(=O)N2
| -3.06
|
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
| -0.85
|
Cc1ccc(Br)cc1
| -3.19
|
CCOCC
| -0.09
|
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
| -4.376
|
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
| -5.53
|
Cc1cc(C)c(O)c(C)c1
| -2.05
|
c1ccccc1
| -1.64
|
Clc1ccc(I)cc1
| -4.03
|
COc1ccc(NC(=O)N(C)C)cc1Cl
| -2.564
|
CC(C)N(C(=O)CCl)c1ccccc1
| -2.48
|
C=Cc1ccccc1
| -2.82
|
COCOC
| 0.48
|
Cc1ccccc1C
| -2.8
|
CCC(C)O
| 0.47
|
Oc1ccc(O)cc1
| -0.17
|
CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O
| -4.955
|
C1c2ccccc2c3cc4ccccc4cc13
| -8.04
|
O=C1CNC(=O)N1
| -0.4
|
c1(O)cc(O)ccc1CCCCCC
| -2.59
|
C=CCS(=O)SCC=C
| -0.83
|
CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2
| -5.382
|
Cc1c(C)c2c3ccccc3ccc2c4ccccc14
| -7.01
|
CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO
| -4.71
|
O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2
| -3.93
|
Oc1c(Cl)cc(Cl)c(Cl)c1Cl
| -3.1
|
Clc1cccc(Cl)c1
| -3.04
|
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
| -7.15
|
CC(C)COC=O
| -1.01
|
c1ccccc1SC
| -2.39
|
CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23
| -4.207
|
CCCCCC
| -3.84
|
COC(=O)c1cccnc1
| -0.46
|
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F
| -3.59
|
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
| -7.82
|
CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
| -4.925
|
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
| -3.15
|
c1ccc2c(c1)c3ccccc3c4ccccc24
| -6.726
|
CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2
| -4.95
|
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
| -6.96
|
CCc1ccccn1
| 0.51
|
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
| -2.28
|
c1ccc(cc1)c2ccccc2
| -4.345
|
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl
| -8.71
|
CN(C)c1nc(nc(n1)N(C)C)N(C)C
| -3.364
|
CC(C)CC(C)(C)O
| -0.92
|
O=C2NC(=O)C1(CCCCCC1)C(=O)N2
| -3.168
|
OCC1OC(O)(CO)C(O)C1O
| 0.64
|
Cc1cc(C)cc(O)c1
| -1.4
|
ClCC#CCOC(=O)Nc1cccc(Cl)c1
| -4.37
|
CC(=O)Nc1ccc(Cl)cc1
| -2.843
|
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
| -8.94
|
CCC(C)(C)C
| -3.55
|
CNc1ccccc1
| -1.28
|
C=CCC=C
| -2.09
|
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
| -4.88
|
Cc1cc(cc(N(=O)=O)c1O)N(=O)=O
| -1.456
|
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
| -3.604
|
Oc1cccc(Cl)c1
| -0.7
|
Clc1cccc(Br)c1
| -3.21
|
NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl
| -3.05
|
O=C1NC(=O)NC(=O)C1(C)CC
| -1.228
|
OCCOc1ccccc1
| -0.7
|
C(c1ccccc1)c2ccccc2
| -4.08
|
CCCCCC(O)CC
| -1.98
|
CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O
| -6.78
|
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
| -4.43
|
CCCC(C)CO
| -1.11
|
CCCCC(C)(C)O
| -1.08
|
CCc1ccccc1
| -2.77
|
O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C
| -2.253
|
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
| -6.317
|
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