Datasets:
zpn
/
delaney

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smiles
stringlengths
1
97
selfies
stringlengths
3
508
target
float64
-4.23
2.15
CCCC(C)(O)CC
[C][C][C][C][Branch1][C][C][Branch1][C][O][C][C]
0.912979
CCCCCCCC
[C][C][C][C][C][C][C][C]
-1.148254
CCC=O
[C][C][C][=O]
1.667797
ClC(Cl)Cl
[Cl][C][Branch1][C][Cl][Cl]
0.821046
CCCCC(C=O)CC
[C][C][C][C][C][Branch1][Ring1][C][=O][C][C]
0.356543
CCC(C=O)CC
[C][C][C][Branch1][Ring1][C][=O][C][C]
0.651696
CCCOCCC
[C][C][C][O][C][C][C]
0.60331
CCCCCCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
-1.438568
NC(N)=O
[N][C][Branch1][C][N][=O]
1.851663
C#CCCC
[C][#C][C][C][C]
0.593633
CCCCCCCCCCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
-2.677244
CC(C)CCOC=O
[C][C][Branch1][C][C][C][C][O][C][=O]
0.651696
CCOP(=O)(OCC)OCC
[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C]
1.595218
CC(C)[N+](=O)[O-]
[C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1]
1.087168
OCC(O)C(O)CO
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][O]
1.72586
CNC(=O)C=C(C)OP(=O)(OC)OC
[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
1.702151
CCC(C)C(C)C
[C][C][C][Branch1][C][C][C][Branch1][C][C][C]
-0.683751
C#CCCCCC
[C][#C][C][C][C][C][C]
-0.069252
CC(C)CCl
[C][C][Branch1][C][C][C][Cl]
0.419444
CCCCCCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
-0.882132
CCCSCCC
[C][C][C][S][C][C][C]
0.138807
CCCCCBr
[C][C][C][C][C][Br]
-0.103122
C/C=C/CCCC
[C][/C][=C][/C][C][C][C]
-0.461176
CC(Cl)(Cl)Cl
[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.419444
CCOCC
[C][C][O][C][C]
1.343612
COCOC
[C][O][C][O][C]
1.619411
CCC(C)O
[C][C][C][Branch1][C][C][O]
1.614572
C=CCSS(=O)CC=C
[C][=C][C][S][S][=Branch1][C][=O][C][C][=C]
0.985558
CC(C)COC=O
[C][C][Branch1][C][C][C][O][C][=O]
0.898463
CCCCCC
[C][C][C][C][C][C]
-0.470853
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br]
0.283964
CC(C)CC(C)(C)O
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
0.942011
CCC(C)(C)C
[C][C][C][Branch1][C][C][Branch1][C][C][C]
-0.330535
C=CCC=C
[C][=C][C][C][=C]
0.375897
CCCCCC(O)CC
[C][C][C][C][C][C][Branch1][C][O][C][C]
0.429122
CCCC(C)CO
[C][C][C][C][Branch1][C][C][C][O]
0.850078
CCCCC(C)(C)O
[C][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
0.864593
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
-1.124061
CCOC(=O)CC
[C][C][O][C][=Branch1][C][=O][C][C]
1.067813
N#CN=C(N)N
[N][#C][N][=C][Branch1][C][N][N]
1.237164
O=[N+]([O-])C(Cl)(Cl)Cl
[O][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.419444
CCCCCCC(=O)OCC
[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
0.06139
COC(C)=O
[C][O][C][Branch1][C][C][=O]
1.609734
C=CC(O)CCC
[C][=C][C][Branch1][C][O][C][C][C]
1.101683
CCCCOCCCC
[C][C][C][C][O][C][C][C][C]
0.492023
CCCCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][C][C][O]
-0.935357
CCCC(C)(C)O
[C][C][C][C][Branch1][C][C][Branch1][C][C][O]
1.150069
CCCCCC(C)(C)O
[C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
0.554924
C
[C]
0.951688
CCC(C)C(C)=O
[C][C][C][Branch1][C][C][C][Branch1][C][C][=O]
1.062975
C[N+](=O)[O-]
[C][N+1][=Branch1][C][=O][O-1]
1.512962
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
[C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl][C][Branch1][C][C][C]
-0.974065
C=CCCC=C
[C][=C][C][C][C][=C]
0.090421
C=CCCCC
[C][=C][C][C][C][C]
-0.1757
CCCCCCCC(C)=O
[C][C][C][C][C][C][C][C][Branch1][C][C][=O]
0.138807
C#C
[C][#C]
1.527478
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C]
0.168806
CC(Cl)CCl
[C][C][Branch1][C][Cl][C][Cl]
0.612987
CCCC=C(C=O)CC
[C][C][C][C][=C][Branch1][Ring1][C][=O][C][C]
0.19687
CCOP(=S)(OCC)SCCSCC
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C]
-0.659558
CCCCCCCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
-1.685336
CC(C)I
[C][C][Branch1][C][C][I]
0.375897
CC(=O)C(C)C
[C][C][=Branch1][C][=O][C][Branch1][C][C][C]
1.329097
CCCCCCCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
-2.677244
CCCCCCC(C)=O
[C][C][C][C][C][C][C][Branch1][C][C][=O]
0.395252
CCCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
-0.248279
CCO
[C][C][O]
1.919403
CCCCCCCCBr
[C][C][C][C][C][C][C][C][Br]
-1.06116
CCC(O)CC
[C][C][C][Branch1][C][O][C][C]
1.271034
CC(C)CCCO
[C][C][Branch1][C][C][C][C][C][O]
0.835562
CCC(C)(C)O
[C][C][C][Branch1][C][C][Branch1][C][C][O]
1.459738
CCOC=O
[C][C][O][C][=O]
1.459738
CCCCS
[C][C][C][C][S]
0.33235
ClC(Cl)=C(Cl)Cl
[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl]
0.158161
CCC(=O)CC
[C][C][C][=Branch1][C][=O][C][C]
1.251679
C=CC#N
[C][=C][C][#N]
1.459738
CCCCC(C)=O
[C][C][C][C][C][Branch1][C][C][=O]
1.000073
CCCCC(C)CC
[C][C][C][C][C][Branch1][C][C][C][C]
-1.109545
BrCCBr
[Br][C][C][Br]
0.574279
C=CC(=O)OC
[C][=C][C][=Branch1][C][=O][O][C]
1.280711
CCC(O)(CC)CC
[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C]
0.975881
CC(C)C(=O)C(C)C
[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C]
0.758145
CSSC
[C][S][S][C]
0.690405
CCCCC(O)CC
[C][C][C][C][C][Branch1][C][O][C][C]
0.675889
CCCCC(CC)CO
[C][C][C][C][C][Branch1][Ring1][C][C][C][O]
0.36622
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
[C][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Cl][C][Branch1][C][C][C]
-0.686654
CN(C)C(=S)SSC(=S)N(C)C
[C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][C][C][C]
-0.499885
CCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][O]
-0.369243
CCC(C)(C)CC
[C][C][C][Branch1][C][C][Branch1][C][C][C][C]
-0.659558
CNC(=O)C(C)SCCSP(=O)(OC)OC
[C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
1.940692
CCCC=O
[C][C][C][C][=O]
1.382321
CCCC
[C][C][C][C]
0.143646
ClC(Cl)C(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.12913
CC(C)CO
[C][C][Branch1][C][C][C][O]
1.435545
ICI
[I][C][I]
0.254933
CCCC(O)CCC
[C][C][C][C][Branch1][C][O][C][C][C]
0.709759
CCCCCOC(C)=O
[C][C][C][C][C][O][C][Branch1][C][C][=O]
0.472669
FC(F)(Cl)C(F)(F)Cl
[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][Cl]
0.06139
CC=CC=O
[C][C][=C][C][=O]
1.541994
CN(C)C(=O)N(C)C
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
1.841985