SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CC1=C(SCCO1)C(=O)Nc2ccccc2
| -3.14
|
CCOc2ccc1nc(sc1c2)S(N)(=O)=O
| -3.81
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| -4.28
|
ClCBr
| -0.89
|
CCC1(CC)C(=O)NC(=O)N(C)C1=O
| -2.23
|
CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
| -4.63
|
NC(=O)NCc1ccccc1
| -0.95
|
CN(C)C(=O)Nc1ccc(C)c(Cl)c1
| -3.483
|
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
| -3.592
|
OC1CCCCCC1
| -0.88
|
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
| -2.154
|
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
| -3.36
|
CC(=O)Nc1nnc(s1)S(N)(=O)=O
| -2.36
|
Oc1ccc(cc1)N(=O)=O
| -0.74
|
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl
| -6.307
|
C1CCOC1
| 0.49
|
Nc1ccccc1N(=O)=O
| -1.96
|
Clc1cccc(c1Cl)c2cccc(Cl)c2Cl
| -7.28
|
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
| -3.81
|
Cc1c(cccc1N(=O)=O)N(=O)=O
| -3
|
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
| -4.42
|
CCN(CC)c1nc(Cl)nc(n1)N(CC)CC
| -4.411
|
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O
| -5.4
|
c1(Br)c(Br)cc(Br)cc1
| -4.5
|
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O
| -3.952
|
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
| -2.356
|
c1(O)c(C)ccc(C(C)C)c1
| -2.08
|
C1SC(=S)NC1(=O)
| -1.77
|
Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O
| -3.083
|
ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl
| -5.259
|
CCN(CC)C(=S)SSC(=S)N(CC)CC
| -4.86
|
C1CCCCC1
| -3.1
|
ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl
| -7.278
|
CN(C)C=Nc1ccc(Cl)cc1C
| -2.86
|
CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O
| -5.24
|
CCCCCCCCO
| -2.39
|
CCSCC
| -1.34
|
ClCCCl
| -1.06
|
CCC(C)(C)Cl
| -2.51
|
ClCCBr
| -1.32
|
Nc1ccc(cc1)N(=O)=O
| -2.37
|
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O
| -0.244
|
CCN2c1ncccc1N(CC)C(=O)c3cccnc23
| -2.86
|
Clc1ccccc1
| -2.38
|
CCCCCCCC=C
| -5.05
|
Brc1ccc(I)cc1
| -4.56
|
CCC(C)(O)CC
| -0.36
|
CCCCCc1ccccc1
| -4.64
|
NC(=O)NC1NC(=O)NC1=O
| -1.6
|
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23
| -4.571
|
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
| -7.2
|
CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
| -5.184
|
Clc1cccc2ccccc12
| -3.93
|
CCN2c1ccccc1N(C)C(=O)c3ccccc23
| -4.749
|
CCCCC(C)O
| -0.89
|
CCCC1CCCC1
| -4.74
|
CCOC(=O)c1cncn1C(C)c2ccccc2
| -4.735
|
Oc1ccc(Cl)c(Cl)c1
| -1.25
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
| -8.017
|
c2ccc1ocnc1c2
| -1.16
|
CCCCCO
| -0.6
|
CCN(CC)c1ccccc1
| -3.03
|
Fc1cccc(F)c1
| -2
|
ClCCC#N
| -0.29
|
CC(C)(C)Cc1ccccc1
| -4.15
|
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1
| -2.322
|
Clc1ccccc1I
| -3.54
|
c2ccc1[nH]nnc1c2
| -0.78
|
CNC(=O)Oc1cccc2CC(C)(C)Oc12
| -2.8
|
Cc1cccc(C)c1O
| -1.29
|
CC(C)C(C)O
| -0.18
|
c1ccccc1C(O)c2ccccc2
| -2.55
|
CCCCCCCCCC(=O)OC
| -4.69
|
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
| -4.31
|
CC(C)CBr
| -2.43
|
CCI
| -1.6
|
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
| -1.95
|
CCCCCCBr
| -3.81
|
CCCC(C)C
| -3.74
|
Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
| -7.321
|
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
| -2.73
|
ON=Cc1ccc(o1)N(=O)=O
| -2.19
|
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
| -8.003
|
Nc1nc[nH]n1
| 0.522
|
BrC(Br)Br
| -1.91
|
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
| -0.22
|
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12
| -5.233
|
OCc1ccccc1
| -0.4
|
O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2
| -2.84
|
Oc1ccc(Br)cc1
| -1.09
|
CC(C)Br
| -1.59
|
CC(C)CC(C)(C)C
| -4.74
|
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
| -2.89
|
CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O
| -3.796
|
CCC
| -1.94
|
Nc1cc(nc(N)n1=O)N2CCCCC2
| -1.989
|
Nc2cccc3nc1ccccc1cc23
| -4.22
|
c1ccc2cc3c4cccc5cccc(c3cc2c1)c45
| -8.49
|
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
| -5.666
|
C1Cc2cccc3cccc1c23
| -4.63
|
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