smiles
stringlengths 1
97
| selfies
stringlengths 3
508
| target
float64 -4.23
2.15
|
|---|---|---|
C=C(Cl)CSC(=S)N(CC)CC
|
[C][=C][Branch1][C][Cl][C][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C]
| -0.253118
|
CCCl
|
[C][C][Cl]
| 0.87427
|
C/C=C\CC
|
[C][/C][=C][\C][C]
| 0.158161
|
CNC(=O)ON=C(CSC)C(C)(C)C
|
[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring2][C][S][C][C][Branch1][C][C][Branch1][C][C][C]
| 0.60331
|
CCCCCCCCCCCCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| -2.566924
|
CCC(CC)CO
|
[C][C][C][Branch1][Ring1][C][C][C][O]
| 0.821046
|
Cl/C=C\Cl
|
[Cl][/C][=C][\Cl]
| 0.758145
|
CC(C)CC(C)O
|
[C][C][Branch1][C][C][C][C][Branch1][C][C][O]
| 1.000073
|
CC(C)(C)CO
|
[C][C][Branch1][C][C][Branch1][C][C][C][O]
| 1.193616
|
C=CC
|
[C][=C][C]
| 0.864593
|
CCCCCCC(C)O
|
[C][C][C][C][C][C][C][Branch1][C][C][O]
| 0.375897
|
CC(=O)OCC(C)C
|
[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
| 0.801692
|
CC(C)C(C)(C)C
|
[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]
| -0.722459
|
FC(F)(F)C(Cl)Br
|
[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br]
| 0.559763
|
CNC(=O)ON=C(SC)C(=O)N(C)C
|
[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
| 1.438448
|
CCSCCSP(=S)(OC)OC
|
[C][C][S][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C]
| -0.108444
|
CCC(C)C
|
[C][C][C][Branch1][C][C][C]
| -0.151507
|
N#Cc1ccccc1
|
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.903302
|
CCOc1ccc(NC(C)=O)cc1
|
[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
| 0.250094
|
CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
|
[C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1]
| -1.259541
|
CCc1ccc(CC)cc1
|
[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2]
| -0.427306
|
CN(C)C(=O)SCCCCOc1ccccc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.512949
|
CC(=O)Nc1ccc(Br)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
| -0.104573
|
Cc1ccccc1O
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 1.087168
|
Nc1ccc(O)cc1
|
[N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 1.000073
|
Cc1ccc(C)cc1
|
[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
| 0.046874
|
CCc1ccccc1CC
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C]
| -0.199893
|
O=[N+]([O-])c1cccc(Cl)c1Cl
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
| -0.296665
|
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
|
[N][#C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Ring1][O][Cl]
| -1.341797
|
CC(C)c1ccccc1
|
[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.195055
|
O=[N+]([O-])c1ccccc1O
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 0.545247
|
N#Cc1cc(I)c(O)c(I)c1
|
[N][#C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2]
| -0.359566
|
Oc1ccccc1
|
[O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 1.387159
|
COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C
|
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C]
| -0.757297
|
CCCCCCc1ccccc1
|
[C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -1.133738
|
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
|
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
| -1.346636
|
O=[N+]([O-])c1cccc(O)c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 0.898463
|
CCSCc1ccccc1OC(=O)NC
|
[C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C]
| 0.375897
|
CC(C)(C)c1ccc(O)cc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 0.221063
|
Clc1cccc(I)c1
|
[Cl][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1]
| -0.330535
|
Cc1cccc(C)c1
|
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
| 0.022681
|
Oc1cccc(O)c1
|
[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 1.779084
|
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
|
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][I][C][=C][Ring1][Branch2][Cl]
| -1.815977
|
Cc1ccc(Cl)cc1
|
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| -0.103122
|
CCCCOC(=O)c1ccc(N)cc1
|
[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| -0.104089
|
C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
|
[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
| -1.575984
|
Clc1ccc(Cl)c(Cl)c1Cl
|
[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
| -0.824069
|
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
| -1.395989
|
Clc1cc(Cl)c(Cl)c(Cl)c1
|
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2]
| -0.853101
|
Nc1ccccc1O
|
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 1.038782
|
COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C]
| 0.612504
|
CNC(=O)Oc1ccccc1OC(C)C
|
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C]
| 0.395252
|
Cc1ccccc1Cl
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
| -0.316019
|
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][N][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.965356
|
Fc1ccccc1
|
[F][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.516216
|
Cc1cc(C)c(C)c(C)c1C
|
[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C]
| -0.548271
|
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| -1.388247
|
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
|
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
| 0.022681
|
CNC(=O)Oc1cccc(N=CN(C)C)c1
|
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][=C][Ring1][O]
| 0.254933
|
COP(=S)(OC)Oc1ccc(SC)c(C)c1
|
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2]
| -0.824069
|
NC(=S)Nc1ccccc1
|
[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.530732
|
Oc1ccc(Cl)cc1
|
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 1.048459
|
Cc1cccc(N)c1
|
[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]
| 0.975881
|
CCOC(=O)c1ccc(N)cc1
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 0.121388
|
Clc1ccc(Cl)c(Cl)c1
|
[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| -0.349889
|
Oc1ccccc1O
|
[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 1.687151
|
Cc1ccccc1Br
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
| 0.308157
|
CCNc1ccccc1
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.564602
|
CN(C)C(=O)Nc1ccc(Cl)cc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| -0.011189
|
Brc1cc(Br)c(Br)cc1Br
|
[Br][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br]
| -1.990166
|
COc1ccc(Cl)cc1
|
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 0.042036
|
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
|
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2]
| -0.567625
|
NC(=O)c1ccccc1O
|
[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 0.506539
|
Cc1ccccc1[N+](=O)[O-]
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 0.259771
|
CCc1ccccc1C
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
| -0.166023
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
|
[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C]
| -0.741814
|
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
|
[C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
| -0.557948
|
COc1ccc([N+](=O)[O-])cc1
|
[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
| 0.221063
|
Nc1ccc(S(N)(=O)=O)cc1
|
[N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
| 0.73879
|
CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]
| -1.753076
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
|
[C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
| -0.642139
|
Clc1cccc(Cl)c1Cl
|
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
| -0.548271
|
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| -0.161185
|
CCOc1ccc(NC(N)=O)cc1
|
[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2]
| 0.337189
|
CC=Cc1ccc(OC)cc1
|
[C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
| -0.127315
|
CC(C)c1ccc(NC(=O)N(C)C)cc1
|
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N]
| -0.323761
|
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
|
[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]
| -0.170862
|
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
|
[C][C][Branch1][C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.645042
|
Cc1ccccc1C(C)C
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]
| -0.432145
|
Nc1cccc(Cl)c1
|
[N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
| 0.724275
|
CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
| -0.272472
|
Cc1cccc(O)c1
|
[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 1.058136
|
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
| -0.253118
|
CN(C)C(=O)Nc1ccccc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.612987
|
ClCc1ccccc1
|
[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.23074
|
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
|
[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2]
| -0.511497
|
CC(=O)Nc1ccc(F)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 0.525893
|
CCc1cccc(CC)c1N(COC)C(=O)CCl
|
[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][Cl]
| -0.190216
|
O=[N+]([O-])c1ccc(Cl)cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| -0.025705
|
O=[N+]([O-])c1ccccc1Cl
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
| 0.153323
|
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