SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
| -3.094
|
CNN
| 1.34
|
CC#C
| -0.41
|
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
| -4.862
|
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
| -3.408
|
C=CC=O
| 0.57
|
O=c1[nH]cnc2nc[nH]c12
| -2.296
|
Oc2ccc1ncccc1c2
| -2.16
|
Fc1ccccc1
| -1.8
|
CCCCl
| -1.47
|
CCOC(=O)C
| -0.04
|
CCCC(C)(C)C
| -4.36
|
Cc1cc(C)c(C)c(C)c1C
| -4
|
CC12CCC(CC1)C(C)(C)O2
| -1.64
|
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
| -3.896
|
Clc1ccc(cc1)c2ccc(Cl)cc2
| -6.56
|
Cc1cccnc1C
| 0.38
|
CC(=C)C1CC=C(C)C(=O)C1
| -2.06
|
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
| -5.736
|
COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67
| -3.571
|
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
| -8.804
|
Cc1ccc(cc1N(=O)=O)N(=O)=O
| -2.82
|
c1c(Br)ccc2ccccc12
| -4.4
|
CNC(=O)Oc1cccc(N=CN(C)C)c1
| -2.34
|
COc2cnc1ncncc1n2
| -1.139
|
Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34
| -3.19
|
CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
| -3.658
|
CC(=C)C=C
| -2.03
|
CC(C)=CCCC(O)(C)C=C
| -1.99
|
COP(=S)(OC)Oc1ccc(SC)c(C)c1
| -4.57
|
OC1CCCCC1
| -0.44
|
O=C1NC(=O)NC(=O)C1(C)CC=C
| -1.16
|
CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O
| -4.16
|
OCC(O)C(O)C(O)C(O)CO
| 0.06
|
Cc1ccc(cc1)c2ccccc2
| -4.62
|
CCNc1nc(Cl)nc(NC(C)C)n1
| -3.85
|
NC(=S)Nc1ccccc1
| -1.77
|
CCCC(=O)CCC
| -1.3
|
CC(=O)C(C)(C)C
| -0.72
|
Oc1ccc(Cl)cc1
| -0.7
|
O=C1CCCCC1
| -0.6
|
Cc1cccc(N)c1
| -0.85
|
ClC(Cl)(Cl)C#N
| -2.168
|
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl
| -4.046
|
CCCCCCCCC(=O)C
| -3.3
|
CCN(CC)c1nc(Cl)nc(NC(C)C)n1
| -3.785
|
CCOC(=O)c1ccc(N)cc1
| -2.616
|
Clc1ccc(Cl)c(Cl)c1
| -3.59
|
Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34
| -4.09
|
Oc1ccccc1O
| 0.62
|
CCN2c1ncccc1N(C)C(=O)c3cccnc23
| -2.62
|
CSC
| -0.45
|
Cc1ccccc1Br
| -2.23
|
CCOC(=O)N
| 0.85
|
CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O
| -5.35
|
CC(C)C(O)C(C)C
| -1.22
|
c1ccc2ccccc2c1
| -3.6
|
CCNc1ccccc1
| -1.7
|
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
| -4.097
|
Cc1c2ccccc2c(C)c3ccc4ccccc4c13
| -7.02
|
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
| -6.34
|
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
| -6.89
|
Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F
| -7.28
|
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
| -4.678
|
CN(C)C(=O)Nc1ccc(Cl)cc1
| -2.89
|
OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F
| -3.37
|
CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O
| -4.13
|
CCCCBr
| -2.37
|
Brc1cc(Br)c(Br)cc1Br
| -6.98
|
CC(C)CC(=O)C
| -0.74
|
CCSC(=O)N(CC)C1CCCCC1
| -3.4
|
COc1ccc(Cl)cc1
| -2.78
|
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
| -8.402
|
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
| -2.016
|
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
| -4.04
|
Ic1cccc2ccccc12
| -4.55
|
OCC(O)C(O)C(O)C(O)CO
| 1.09
|
CCS
| -0.6
|
ClCC(Cl)Cl
| -1.48
|
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
| -2.09
|
NC(=O)c1ccccc1O
| -1.82
|
Cc1ccccc1N(=O)=O
| -2.33
|
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C
| -2.766
|
CCc1ccccc1C
| -3.21
|
CCCCCCCCl
| -4
|
O=C1NC(=O)NC(=O)C1(CC)CC
| -2.4
|
C(Cc1ccccc1)c2ccccc2
| -4.62
|
ClC(Cl)C(Cl)Cl
| -1.74
|
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23
| -5.153
|
Cc1ccc2c(ccc3ccccc32)c1
| -5.84
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
| -4.4
|
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
| -4.02
|
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
| 0.523
|
CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O
| -5.282
|
CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2
| -4.576
|
COc1ccc(cc1)N(=O)=O
| -2.41
|
CCCCCCCl
| -3.12
|
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
| -9.16
|
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
| -0.41
|
CCCCCCCCCCCCCCCCCCCCCCCCCC
| -8.334
|
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