Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
0.609195
O=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccc(F)cc1
0.563107
COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
0.623529
CN(C)c1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
0.515464
CC1=CC=C(C2=C(C)C=C(C(F)(F)F)N=C2S(=O)(=O)C2=CC=C(C)C=C2)C=C1
0.547368
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
0.637255
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
0.509434
Cc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.591837
Cc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(N=[N+]=[N-])cc3)n2)cc1
0.532609
CC1=CC=C(C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2)C=C1
0.54321
Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3)ccc21
0.505155
Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
0.613636
COc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.550562
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(F)cc2)cc1
0.576087
CC(=O)Oc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C
0.688889
CC1=CC=C(N2C(C3=CC=C(S(=O)(=O)S)C=C3)=CC(N)=C2C(F)(F)F)C=C1
0.636364
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2Cc2cccc3ccccc23)cc1
0.519608
NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)cc3)cc2)cc1
0.519231
Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1
0.536842
CSc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
0.72619
Cc1cc(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
0.548387
COc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
0.514563
COc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
0.526316
CC(C)(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
0.536082
COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br
0.547368
NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1
0.604651
NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)cc1
0.525253
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2F)cc1
0.655172
NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)c(C(F)(F)F)c2)cc1
0.510638
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2Cl)cc1
0.655172
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
0.526316
[N-]=[N+]=NCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
0.625
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1
0.548387
COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
0.526316
CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
0.666667
Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.583333
CC1=CC=C(C2=NC(C(F)(F)C3=CC=C(S(N)(=O)=O)C=C3)=CS2)C=C1
0.590909
CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.66
Cc1ccc(-c2c(Cl)c(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.541667
Cc1ccc(-c2c(C(N)=O)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.573034
CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(C)cc1
0.536842
CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1
0.543478
CC1=CC=C(C2=CN(C3=CC=C(S(N)(=O)=O)C=C3)C(C(F)(F)F)=C2)C=C1
0.690476
CSc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
0.516129
NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
0.521739
NS(=O)(=O)c1ccc(-n2nc(C(=O)NCC(=O)O)cc2-c2ccc(Cl)cc2)cc1
0.525253
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccs3)cc2)nc1
0.534653
Cc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
0.582418
COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
0.575758
CCOP(=O)(OCC)C(C)NC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.53211
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(Cl)c2)cc1CO
0.515464
CC(=O)Oc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)cc1
0.519231
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
0.581633
Cc1nc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.551724
NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
0.582524
CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.519685
CNc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
0.526316
COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)(=O)COC(C)=O)cc2)cc1Cl
0.54902
CC1=CC=C(N2N=C(F)C=C2C2=CC=C(S(=O)(=O)F)C=C2)C=C1
0.6875
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(I)cc3)n2)cc1
0.51
COc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(C)cc2)cc1
0.516484
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cc3ccccc3)cc2)cc1
0.677083
N#Cc1ccc(-c2cc(C(=O)[O-])n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
0.505263
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(=O)n2-c2ccc(Cl)cc2)cc1
0.651685
COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
0.615385
COc1ccc(-n2nc(C(=O)Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
0.505263
COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Br
0.615385
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(F)cc3)cs2)cc1
0.546392
Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
0.510204
NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1
0.548387
NS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
0.573034
NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
0.522523
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc2)cc1
0.616822
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c1
0.73494
NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2)cc1
0.516854
O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1
0.533981
Cc1ccc(-c2c(CO)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.586207
C#Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)nc2)ccc1OC
0.515152
Cc1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2C)cc1
0.510638
Cc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.588235
CCC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
0.55914
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c([18F])c2-c2ccccc2)cc1
0.56044
Cc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.578947
COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
0.709302
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nc2)cc1
0.690476
CCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
0.509091
CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
0.615385
COc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC
0.504673
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)cc2F)cc1
0.574713
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2cccc(F)c2)cc1
0.56044
Cc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
0.525253
CN(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
0.629213
[N-]=[N+]=NCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)cc1
0.519231
CC1=CC=C(N2N=CC3=C2C(C2=CC=C(S(=O)(=O)F)C=C2)=C(C(F)(F)F)C3)C=C1
0.572917
Cc1ccc(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1
0.505263
CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)n1
0.685393
Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1
0.546392
NC(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.593407
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)c(C)c1
0.543478
CC(C)(C)c1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
0.505051