Datasets:
zpn
/
delaney

Dataset card Viewer Files Community
smiles
stringlengths
1
97
selfies
stringlengths
3
508
target
float64
-4.23
2.15
CC(C)=CCCC(C)=CC=O
[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O]
0.390413
C=CCCC
[C][=C][C][C][C]
0.090421
CCCCCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C]
-2.464346
CC(C)Cl
[C][C][Branch1][C][C][Cl]
0.70492
CCC(C)CO
[C][C][C][Branch1][C][C][C][O]
1.159746
CCCCCCCCCC(C)O
[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O]
-0.035382
CCOP(=S)(OCC)SCSCC
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C]
-0.601495
CCCCCCCO
[C][C][C][C][C][C][C][O]
0.511377
CCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
-0.146669
CCOP(=S)(OCC)SCSC(C)(C)C
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C]
-0.913583
C=C(Cl)Cl
[C][=C][Branch1][C][Cl][Cl]
0.593633
CCCCC=O
[C][C][C][C][C][=O]
0.975881
CCCCCCCI
[C][C][C][C][C][C][C][I]
-0.940195
C=CCCCO
[C][=C][C][C][C][O]
1.314581
CC(C)OC=O
[C][C][Branch1][C][C][O][C][=O]
1.082329
CCCCCC(C)O
[C][C][C][C][C][C][Branch1][C][C][O]
0.63718
C#CCCCCCC
[C][#C][C][C][C][C][C][C]
-0.383759
CC(C)CCC(C)(C)C
[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
-1.056321
CCCC(C)=O
[C][C][C][C][Branch1][C][C][=O]
1.295226
CCCOC(=O)CC
[C][C][C][O][C][=Branch1][C][=O][C][C]
0.990396
CCC(Br)(CC)C(=O)NC(N)=O
[C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O]
0.090421
CCCCC(=O)OCC
[C][C][C][C][C][=Branch1][C][=O][O][C][C]
0.29848
CC(=O)OCCC(C)C
[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
0.458153
CCCBr
[C][C][C][Br]
0.550086
COP(=S)(OC)SCC(=O)N(C)C=O
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O]
0.421864
NC(N)=S
[N][C][Branch1][C][N][=S]
1.541994
ClC(Cl)(Cl)C(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
-0.388598
CCC[N+](=O)[O-]
[C][C][C][N+1][=Branch1][C][=O][O-1]
1.000073
CCCOC(C)C
[C][C][C][O][C][Branch1][C][C][C]
0.73879
ClCCl
[Cl][C][Cl]
1.082329
COC=O
[C][O][C][=O]
1.667797
CC(C)C
[C][C][Branch1][C][C][C]
0.153323
CCCCC
[C][C][C][C][C]
-0.151507
C=C(C)CCC
[C][=C][Branch1][C][C][C][C][C]
-0.078929
CC(C)C(C)C(C)C
[C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C]
-0.935357
C=CCCCCCCCC
[C][=C][C][C][C][C][C][C][C][C]
-1.278896
CC(=O)OCC(COC(C)=O)OC(C)=O
[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
1.096845
CCCCCCCBr
[C][C][C][C][C][C][C][Br]
-0.756329
CCOC(=O)CC(=O)OCC
[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C]
0.990396
C/C=C/CC
[C][/C][=C][/C][C]
0.158161
ClC=C(Cl)Cl
[Cl][C][=C][Branch1][C][Cl][Cl]
0.438799
CO
[C][O]
2.146816
CCC(C)=O
[C][C][C][Branch1][C][C][=O]
1.638765
CCCCCCO
[C][C][C][C][C][C][O]
0.787176
CCCCCCl
[C][C][C][C][C][Cl]
0.066228
C=CC=C
[C][=C][C][=C]
0.482346
CCCOC(C)=O
[C][C][C][O][C][Branch1][C][C][=O]
1.038782
NC(=O)CCl
[N][C][=Branch1][C][=O][C][Cl]
1.377482
CCCCCC=O
[C][C][C][C][C][C][=O]
0.758145
CC(C)=CCC/C(C)=C\CO
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O]
0.19687
CC[N+](=O)[O-]
[C][C][N+1][=Branch1][C][=O][O-1]
1.280711
CCCC(C)(COC(N)=O)COC(N)=O
[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O]
0.512829
CI
[C][I]
0.903302
CCCCC(=O)CCCC
[C][C][C][C][C][=Branch1][C][=O][C][C][C][C]
0.138807
CCC(C)CC
[C][C][C][Branch1][C][C][C][C]
-0.393436
N#CCCl
[N][#C][C][Cl]
1.342645
CCCCCCCCC(=O)OCC
[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
-0.451499
CCC(C)Cl
[C][C][C][Branch1][C][C][Cl]
0.438799
C#CCCCC
[C][#C][C][C][C][C]
0.245256
C#CCCCCCCC
[C][#C][C][C][C][C][C][C][C]
-0.664396
CC(C)OC(C)C
[C][C][Branch1][C][C][O][C][Branch1][C][C][C]
0.854916
CNN
[C][N][N]
2.035529
C#CC
[C][#C][C]
1.188778
CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C
[C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
-0.261827
C=CC=O
[C][=C][C][=O]
1.662958
CCCCl
[C][C][C][Cl]
0.675889
CCOC(C)=O
[C][C][O][C][Branch1][C][C][=O]
1.367805
CCCC(C)(C)C
[C][C][C][C][Branch1][C][C][Branch1][C][C][C]
-0.722459
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C]
-0.497949
C=CC(=C)C
[C][=C][C][=Branch1][C][=C][C]
0.404929
C=CC(C)(O)CCC=C(C)C
[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C]
0.424283
OCC(O)C(O)C(O)C(O)CO
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
1.416191
CCCC(=O)CCC
[C][C][C][C][=Branch1][C][=O][C][C][C]
0.758145
CC(=O)C(C)(C)C
[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
1.038782
N#CC(Cl)(Cl)Cl
[N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.338156
CCCCCCCCC(C)=O
[C][C][C][C][C][C][C][C][C][Branch1][C][C][=O]
-0.20957
CSC
[C][S][C]
1.169424
CCOC(N)=O
[C][C][O][C][Branch1][C][N][=O]
1.798438
CC(C)C(O)C(C)C
[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C]
0.796853
CCCCBr
[C][C][C][C][Br]
0.240417
CC(=O)CC(C)C
[C][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
1.029105
OCC(O)C(O)C(O)C(O)CO
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
1.914564
CCS
[C][C][S]
1.096845
ClCC(Cl)Cl
[Cl][C][C][Branch1][C][Cl][Cl]
0.67105
CCCCCCCCl
[C][C][C][C][C][C][C][Cl]
-0.548271
ClC(Cl)C(Cl)Cl
[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
0.545247
CCN(CC)C(=O)C(Cl)=CCOP(=O)(OC)OC
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
1.640217
CCCCCCCl
[C][C][C][C][C][C][Cl]
-0.122476
CCCCCCCCCCCCCCCCCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
-2.645309
CC(Cl)Cl
[C][C][Branch1][C][Cl][Cl]
0.762983
ClC(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.269449
COC(C)(C)C
[C][O][C][Branch1][C][C][Branch1][C][C][C]
1.271034
CCCCCCCCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
-1.999843
CCC(C)(C)CO
[C][C][C][Branch1][C][C][Branch1][C][C][C][O]
0.883948
CCCOC(=O)CCC
[C][C][C][O][C][=Branch1][C][=O][C][C][C]
0.540409
CCCOC=O
[C][C][C][O][C][=O]
1.150069
CC(C)CC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][C]
-0.674074
CCCCCCCCCC(=O)OCC
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
-0.596656
CCCOCC
[C][C][C][O][C][C]
1.067813
CC(C)O
[C][C][Branch1][C][C][O]
1.595218