Datasets:
zpn
/
delaney

Dataset card Viewer Files Community
smiles
stringlengths
1
97
selfies
stringlengths
3
508
target
float64
-4.23
2.15
ClC(Br)Br
[Cl][C][Branch1][C][Br][Br]
0.46783
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C]
-0.24344
C/C=C/C=O
[C][/C][=C][/C][=O]
1.541994
CCCCCC(=O)OC
[C][C][C][C][C][C][=Branch1][C][=O][O][C]
0.482346
CCC(=O)OC
[C][C][C][=Branch1][C][=O][O][C]
1.319419
CCCC(=O)OC
[C][C][C][C][=Branch1][C][=O][O][C]
0.458153
CCCCCC(=O)OCC
[C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
0.250094
C=CCCCCCC
[C][=C][C][C][C][C][C][C]
-0.761168
CCCC(O)CC
[C][C][C][C][Branch1][C][O][C][C]
1.000073
CCCCCCCC(C)O
[C][C][C][C][C][C][C][C][Branch1][C][C][O]
0.06139
CCCC(=O)CC
[C][C][C][C][=Branch1][C][=O][C][C]
0.985558
ClCBr
[Cl][C][Br]
0.956526
CCN(CC)C(=S)SSC(=S)N(CC)CC
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C]
-0.964388
CCCCCCCCO
[C][C][C][C][C][C][C][C][O]
0.23074
CCSCC
[C][C][S][C][C]
0.73879
ClCCCl
[Cl][C][C][Cl]
0.87427
CCC(C)(C)Cl
[C][C][C][Branch1][C][C][Branch1][C][C][Cl]
0.172677
ClCCBr
[Cl][C][C][Br]
0.748468
C=CCCCCCCC
[C][=C][C][C][C][C][C][C][C]
-1.056321
CCC(C)(O)CC
[C][C][C][Branch1][C][C][Branch1][C][O][C][C]
1.212971
CCCCC(C)O
[C][C][C][C][C][Branch1][C][C][O]
0.956526
CCCCCO
[C][C][C][C][C][O]
1.096845
N#CCCCl
[N][#C][C][C][Cl]
1.246841
CC(C)C(C)O
[C][C][Branch1][C][C][C][Branch1][C][C][O]
1.300065
CCCCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
-0.882132
CC(C)CBr
[C][C][Branch1][C][C][C][Br]
0.211386
CCI
[C][C][I]
0.612987
CCCCCCBr
[C][C][C][C][C][C][Br]
-0.456338
CCCC(C)C
[C][C][C][C][Branch1][C][C][C]
-0.422468
BrC(Br)Br
[Br][C][Branch1][C][Br][Br]
0.462992
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
1.280711
CC(C)Br
[C][C][Branch1][C][C][Br]
0.617826
CC(C)CC(C)(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
-0.906325
CCC
[C][C][C]
0.448476
C=COCC
[C][=C][O][C][C]
0.975881
C#CCC
[C][#C][C][C]
0.787176
CCCCC(C)(O)CC
[C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C]
0.612987
CC#N
[C][C][#N]
1.512962
ClCC(Cl)(Cl)Cl
[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.33235
CCCCO
[C][C][C][C][O]
1.387159
CC(C)CCO
[C][C][Branch1][C][C][C][C][O]
1.140392
C=C(C)C
[C][=C][Branch1][C][C][C]
0.259771
C=C(C)C(=C)C
[C][=C][Branch1][C][C][C][=Branch1][C][=C][C]
0.225901
CCCI
[C][C][C][I]
0.279126
CCCO
[C][C][C][O]
1.687151
CCCC(C)O
[C][C][C][C][Branch1][C][C][O]
1.246841
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl]
-0.99342
CCC(C)CCO
[C][C][C][Branch1][C][C][C][C][O]
1.043621
CCCCI
[C][C][C][C][I]
-0.045059
CCCCCCCC(=O)OCC
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
-0.253118
CCSSCC
[C][C][S][S][C][C]
0.216224
CCOCCOCC
[C][C][O][C][C][O][C][C]
1.014589
C=CCCCCC
[C][=C][C][C][C][C][C]
-0.417629
CCCCN(CC)C(=O)SCCC
[C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C]
-0.320858
CCCCOC=O
[C][C][C][C][O][C][=O]
0.724275
ClC(Cl)Br
[Cl][C][Branch1][C][Cl][Br]
0.642019
CBr
[C][Br]
1.004912
C=CC(C)C
[C][=C][C][Branch1][C][C][C]
0.066228
CC
[C][C]
0.729113
CC(N)=O
[C][C][Branch1][C][N][=O]
2.151654
CC(O)C(C)(C)C
[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C]
1.087168
CCCC(=O)OCC
[C][C][C][C][=Branch1][C][=O][O][C][C]
0.729113
CCCCCCCCCO
[C][C][C][C][C][C][C][C][C][O]
-0.069252
BrCBr
[Br][C][Br]
0.821046
CCSC(=O)N(CC(C)C)CC(C)C
[C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C]
-0.393436
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
[O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1]
0.312996
CCCCCl
[C][C][C][C][Cl]
0.404929
CCNC(=S)NCC
[C][C][N][C][=Branch1][C][=S][N][C][C]
0.680727
CCCCC(=O)OC
[C][C][C][C][C][=Branch1][C][=O][O][C]
0.73879
CCCCCOC(=O)CC
[C][C][C][C][C][O][C][=Branch1][C][=O][C][C]
0.767822
CCBr
[C][C][Br]
0.859755
CCC#CCC
[C][C][C][#C][C][C]
0.424283
C=C(C)CC
[C][=C][Branch1][C][C][C][C]
0.066228
CCOC(C)OCC
[C][C][O][C][Branch1][C][C][O][C][C]
1.179101
CCCCOCCO
[C][C][C][C][O][C][C][O]
1.183939
ClCCCCl
[Cl][C][C][C][Cl]
0.60331
CC(C)C(C)C
[C][C][Branch1][C][C][C][Branch1][C][C][C]
-0.378921
C=CCC
[C][=C][C][C]
0.448476
FC(F)(Cl)C(F)(Cl)Cl
[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl]
-0.083767
CCC#N
[C][C][C][#N]
1.52264
OCC(O)CO
[O][C][C][Branch1][C][O][C][O]
1.92908
CCCCOC
[C][C][C][C][O][C]
0.90814
CC(=O)N(C)C
[C][C][=Branch1][C][=O][N][Branch1][C][C][C]
1.924241
C=C
[C][=C]
1.193616
CC(C)(C)CCO
[C][C][Branch1][C][C][Branch1][C][C][C][C][O]
1.145231
CC(C)SC(C)C
[C][C][Branch1][C][C][S][C][Branch1][C][C][C]
0.303319
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C]
-1.293411
CCCC(C)(C)CO
[C][C][C][C][Branch1][C][C][Branch1][C][C][C][O]
0.651696
CCCOC
[C][C][C][O][C]
1.198455
CC(=O)OC(C)C
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
1.121038
C=CCl
[C][=C][Cl]
0.540409
BrC(Br)(Br)Br
[Br][C][Branch1][C][Br][Branch1][C][Br][Br]
-0.132153
CCCCCCCCC
[C][C][C][C][C][C][C][C][C]
-1.457923
CCCCCC(C)C
[C][C][C][C][C][C][Branch1][C][C][C]
-1.070837
CCC(O)C(C)C
[C][C][C][Branch1][C][O][C][Branch1][C][C][C]
1.048459
CCCCCCC
[C][C][C][C][C][C][C]
-0.804715
CCCCCC(C)=O
[C][C][C][C][C][C][Branch1][C][C][=O]
0.685566
COP(=O)(NC(C)=O)SC
[C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C]
1.648442
CCCCSP(=O)(SCCCC)SCCCC
[C][C][C][C][S][P][=Branch1][C][=O][Branch1][=Branch1][S][C][C][C][C][S][C][C][C][C]
-1.099868
CC=C(C)C
[C][C][=C][Branch1][C][C][C]
0.148484