SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O
| -6.34
|
Brc1ccc(Br)cc1
| -4.07
|
Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O
| -2.82
|
Oc1ccc(cc1)c2ccccc2
| -3.48
|
CC1=C(CCCO1)C(=O)Nc2ccccc2
| -2.56
|
CCOC=C
| -0.85
|
CCC#C
| -1.24
|
COc1ncnc2nccnc12
| -1.11
|
CCCCC(C)(O)CC
| -1.6
|
Clc1ccc(Cl)cc1
| -3.27
|
O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3
| -4.47
|
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O
| -1.981
|
Cc1c[nH]c2ccccc12
| -2.42
|
COc2ncc1nccnc1n2
| -1.11
|
CNC(=O)Oc1ccccc1C2OCCO2
| -1.57
|
C1N(C(=O)NCC(C)C)C(=O)NC1
| -2.15
|
CC#N
| 0.26
|
CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2
| -4.7
|
CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C
| -3.59
|
ClCC(Cl)(Cl)Cl
| -2.18
|
CCCCO
| 0
|
CC1CCCCC1NC(=O)Nc2ccccc2
| -4.11
|
Clc1cc(Cl)cc(Cl)c1
| -4.48
|
O=Cc1ccco1
| -0.1
|
CC(C)CCO
| -0.51
|
O=Cc2ccc1OCOc1c2
| -1.63
|
CC(=C)C
| -2.33
|
O=Cc1ccccc1
| -1.19
|
CC(=C)C(=C)C
| -2.4
|
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C
| -4.71
|
O2c1ccccc1N(C)C(=O)c3cccnc23
| -3.672
|
C1c2ccccc2c3ccccc13
| -5
|
CC1CCCCC1
| -3.85
|
NC(=N)NS(=O)(=O)c1ccc(N)cc1
| -1.99
|
COC(=O)c1ccc(O)cc1
| -1.827
|
CC1CCCO1
| 0.11
|
CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C
| -3.09
|
OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O
| -0.85
|
CCCI
| -2.29
|
CCNc1nc(NC(C)C)nc(SC)n1
| -3.04
|
CCCO
| 0.62
|
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
| -3.817
|
CCCC(C)O
| -0.29
|
OC(C(=O)c1ccccc1)c2ccccc2
| -2.85
|
Cc1ccc(O)c(C)c1
| -1.19
|
Clc1cccc(c1)N(=O)=O
| -2.77
|
Cc2c(N)c(=O)n(c1ccccc1)n2C
| -0.624
|
Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl
| -6.57
|
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl
| -4.92
|
CCNc1nc(NC(C)(C)C)nc(SC)n1
| -4
|
CCC(C)CCO
| -0.71
|
Cc2ncc1nccnc1n2
| -0.12
|
CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C
| -5.507
|
CCCCI
| -2.96
|
Brc1ccc2ccccc2c1
| -4.4
|
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C
| -4.081
|
FC(F)(F)c1ccccc1
| -2.51
|
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
| -6.144
|
c1ccc2c(c1)sc3ccccc23
| -4.38
|
Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl
| -7.8
|
Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl
| -8.01
|
CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O
| -3.893
|
c1ccccc1C(O)C(O)c2ccccc2
| -1.93
|
COC(=O)c1ccccc1C(=O)OC
| -1.66
|
CCCCCCCC(=O)OCC
| -3.39
|
CCSSCC
| -2.42
|
CCOCCOCC
| -0.77
|
Clc1cc(Cl)c(Cl)cc1Cl
| -5.56
|
Nc1ccc(cc1)c2ccc(N)cc2
| -2.7
|
CCCCCC=C
| -3.73
|
CCCCc1c(C)nc(NCC)[nH]c1=O
| -3.028
|
O=C1NC(=O)NC(=O)C1(CC)C(C)CCC
| -2.39
|
Nc1ccccc1Cl
| -1.52
|
COc1cccc(Cl)c1
| -2.78
|
CCCCN(CC)C(=O)SCCC
| -3.53
|
CCCCOC=O
| -1.37
|
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO
| -3.18
|
BrC(Cl)Cl
| -1.54
|
CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O)
| -3.48
|
c1ccc(cc1)c2ccc(cc2)c3ccccc3
| -7.11
|
Oc1ccc(C=O)cc1
| -0.96
|
CBr
| -0.79
|
Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
| -3.8
|
CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O
| -5.839
|
CCc1ccc2ccccc2c1
| -4.29
|
Nc1c(C)c[nH]c(=O)n1
| -1.458
|
Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl
| -7.92
|
c1c(NC(=O)c2ccccc2(I))cccc1
| -4.21
|
Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C
| -3.685
|
Fc1ccccc1Br
| -2.7
|
Oc1ccc(Cl)cc1Cl
| -1.55
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2
| -6.291
|
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3
| -4.16
|
O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3
| -4.907
|
C1CCCC1
| -2.64
|
Cc1ccccc1N
| -2.21
|
c1(OC)ccc(CC=C)cc1
| -2.92
|
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
| -2.93
|
CC(C)C=C
| -2.73
|
Oc1ccccn1
| 1.02
|
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