SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O
| -2.647
|
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
| -6.025
|
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
| -5.19
|
CCOC(=O)CC
| -0.66
|
CSc1nc(NC(C)C)nc(NC(C)C)n1
| -4.1
|
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
| -3.9
|
Cc1cc2ccccc2cc1C
| -4.72
|
Clc1ccc(cc1)c2cc(Cl)ccc2Cl
| -6.25
|
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
| -7.39
|
NC(N)=NC#N
| -0.31
|
ClC(Cl)(Cl)N(=O)=O
| -2
|
Clc1cccc(Cl)c1c2ccccc2
| -5.21
|
COc1ccc(C=O)cc1
| -1.49
|
CC(=O)Nc1ccc(cc1)N(=O)=O
| -2.692
|
CCCCCCC(=O)OCC
| -2.74
|
CC(=O)Nc1ccc(O)cc1
| -1.03
|
c2ccc1[nH]ncc1c2
| -2.16
|
CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO
| -4.31
|
Nc2nc1[nH]cnc1c(=O)[nH]2
| -3.583
|
COC(=O)C
| 0.46
|
CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O
| -4.743
|
CCCC(O)C=C
| -0.59
|
OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7
| -3.931
|
CCCCOCCCC
| -1.85
|
CCCCCCCCCCCCO
| -4.8
|
CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23
| -3.36
|
CCCC(C)(C)O
| -0.49
|
Nc1nc(=O)[nH]cc1F
| -0.972
|
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC
| -3.84
|
CCCCCC(C)(C)O
| -1.72
|
Cc1c(C)c(C)c(C)c(C)c1C
| -5.23
|
CC(C)c1ccc(C)cc1O
| -2.22
|
c2cnc1ncncc1n2
| 0.02
|
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
| -4.66
|
C
| -0.9
|
c2ccc1NCCc1c2
| -1.04
|
O=N(=O)c1cccc2ccccc12
| -3.54
|
CCC(C)C(=O)C
| -0.67
|
Nc1nc(O)nc2nc[nH]c12
| -3.401
|
OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5
| -4.445
|
CN(=O)=O
| 0.26
|
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
| -4.88
|
C=CCCC=C
| -2.68
|
c2ccc1[nH]ccc1c2
| -1.52
|
CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O
| -3.69
|
CCCCC=C
| -3.23
|
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O
| -3.79
|
CCC1CCCCC1
| -4.25
|
CCCCCCCC(=O)C
| -2.58
|
COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3
| -3.88
|
CC(C)OC(=O)Nc1cccc(Cl)c1
| -3.38
|
CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23
| -4.114
|
CNC(=O)Oc1cccc2ccccc12
| -3.224
|
C#C
| 0.29
|
Cc1cncc(C)c1
| 0.38
|
C1C=CCC=C1
| -2.06
|
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
| -2.518
|
CC(O)c1ccccc1
| -0.92
|
CC(Cl)CCl
| -1.6
|
CCCC=C(CC)C=O
| -2.46
|
CCOP(=S)(OCC)SCCSCC
| -4.23
|
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
| -5.284
|
Clc1ccc(cc1)c2c(Cl)cccc2Cl
| -6.14
|
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
| -6.02
|
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
| -4.46
|
c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1
| -6.637
|
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
| -3.24
|
Cc1cc(C)cc(C)c1
| -3.4
|
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
| -5.115
|
CCCCCCCCCCCCCCCO
| -6.35
|
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl
| -7.39
|
O=C1NC(=O)NC(=O)C1(C)C
| -1.742
|
CC(C)I
| -2.09
|
O=N(=O)c1ccccc1N(=O)=O
| -3.1
|
CC(C)C(=O)C
| -0.12
|
CCCCCCCCCCCCCCCC
| -8.4
|
CC12CCC(CC1)C(C)(C)O2
| -1.74
|
Cc2cccc3sc1nncn1c23
| -2.07
|
CCCCCCC(=O)C
| -2.05
|
CCCCCCCCC(=O)OC
| -3.38
|
Fc1ccc(F)cc1
| -1.97
|
O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13
| -2.676
|
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
| -5.68
|
CCO
| 1.1
|
O=C2NC(=O)C1(CCCC1)C(=O)N2
| -2.349
|
c1c(NC(=O)OC(C)C(=O)NCC)cccc1
| -1.83
|
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
| -5.24
|
CN(C)C(=O)NC1CCCCCCC1
| -2.218
|
ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl
| -6.8
|
CCCCCCCCBr
| -5.06
|
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
| -4.883
|
CN(C)c2c(C)n(C)n(c1ccccc1)c2=O
| -0.364
|
CCC(O)CC
| -0.24
|
Cc1ccc(cc1)N(=O)=O
| -2.49
|
CC(C)CCCO
| -1.14
|
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C
| -4.57
|
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2
| -4.93
|
Nc2cnn(c1ccccc1)c(=O)c2Cl
| -2.878
|
CCC(C)(C)O
| 0.15
|
Cc1ccc(O)cc1
| -0.73
|
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