Datasets:
zpn
/
delaney

Dataset card Viewer Files Community
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