Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
0.868421
CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
0.758621
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CI)cc2)cc1
0.8125
CC(=O)ONS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
0.758621
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(O)=S)cc2)cc1
0.820513
COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
0.835443
CC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.785714
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1
0.820513
Cc1ccc(-c2cc(N)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.753247
CCC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.758621
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([11C](=O)O)cc2)cc1
0.792683
CC1=CC=C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(N)(=O)=O)C=C2)C=C1
1
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N+](C)(C)C)cc2)cc1
0.795181
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCBr)cc2)cc1
0.755814
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NC=O)cc2)cc1
0.783133
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
0.844156
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CBr)cc2)cc1
0.8125
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N[Si](C)(C)C)cc2)cc1
0.767442
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(N)(=O)=O)cc2)cc1
0.8125
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCN)cc2)cc1
0.797619
CC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(F)C=C2)C=C1
0.753247
COS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
0.835443
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)cc1
0.753086
Cc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
0.775
CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.804878
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(N)cc2)cc1
0.776316
[11CH3]c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
1
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
0.753086
CC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(S(C)(=O)=O)C=C2)C=C1
0.868421
COC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
0.758621
CC1=CC=C(N2N=C(C(F)(F)F)C=C2N2N=C(C3=CC=C(S(N)(=O)=O)C=C3)N2)C=C1
0.758621
C[Sn](C)(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.795181
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
1
CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.767442
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
0.753086
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)[O-])cc2)cc1
0.792683
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)OC(N)=O)cc2)cc1
0.807229
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
0.753086
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cc2)cc1
0.868421
C#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.8125
CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.835443
CCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.776471
C=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.8125
NOOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.783133
Cc1ccc(-c2cc(Br)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.753247
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
0.753247
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S)cc2)cc1
0.753247
[N-]=[N+]=Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.783133
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(N)(=O)=O)c2)cc1
0.797468
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(C)O)cc2)cc1
0.785714
CC(F)(F)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.753086
CC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(S(N)(=O)=O)C=C2)C=C1
1
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
0.77381
CNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
0.835443
Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1F
0.756098
CC1=CC=C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(=O)(=O)F)C=C2)C=C1
0.868421
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OO)cc2)cc1
0.8125
C/C([O-])=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
0.785714
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N=O)cc2)cc1
0.835443
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
0.844156
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N=N)cc2)cc1
0.835443
[2H]c1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(C)cc1
0.87013
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
0.868421
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=C=O)cc2)cc1
0.858974
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1
0.753247
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(C)C)cc2)cc1
0.785714
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
0.844156
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)F)cc2)cc1
0.868421
CS(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.814815
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCBr)cc2)cc1
0.783133
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
0.844156
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
0.753247
CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.835443
[11CH3]Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.835443
Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1O
0.756098
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
0.792683
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)(=O)CCO)cc2)cc1
0.804878
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.77381
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NP(N)(N)=O)cc2)cc1
0.788235
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/[N+]([O-])=N\O)cc2)cc1
0.764706
Cc1ccc(-c2ccnc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)c2)cc1
0.758242
COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.835443
CC1=CC=C(N2N=C(C3=CC=C(S(N)(=O)=O)C=C3)C=C2C(F)(F)F)C=C1
0.775
Cc1ccc(-c2cc(C(C)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.868421
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
0.753086
[13CH3]c1ccc(-[13c]2[13cH]c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
1
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cn1
0.775
N#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.8125
CC(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.814815
[2H]C([2H])([2H])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.8625
COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.785714
Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
0.797753
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S([NH-])(=O)=O)cc2)cc1
0.868421
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(=O)(=O)O)cc2)cc1
0.768293
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1O
0.756098
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
0.753086
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1
0.753247
CC(C)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.785714
CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.785714
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)cc2)cc1
0.753247