Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
Cc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
0.582418
Nc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
0.690476
CC1=CC=C(C2=CC=C(S(=O)(=O)C3=NC(C(F)(F)F)=CC=C3)C=C2N)C=C1
0.55914
COc1ccc2c(ccc3c(C(F)(F)F)nn(-c4ccc(S(N)(=O)=O)cc4)c32)c1
0.556701
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC2)cc1
0.611765
NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
0.533333
NS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
0.511364
CS(=O)(=O)c1ccc(-c2cc(CF)nn2-c2ccc(F)cc2)cc1
0.568182
CSc1ccc(-n2cc(C)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
0.550562
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(Cl)c(Cl)c2)cc1
0.548387
Cc1ccc(OC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1
0.529412
Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
0.548387
Cc1ccc(Nc2nc(-c3ccc(S(N)(=O)=O)cc3)cs2)cc1
0.511111
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)cc2)nc1
0.519608
O=S(=O)(CCCO)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(CO)c(Cl)c2)cc1
0.544554
CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(F)cc2)cc1
0.543478
Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(O)(C(F)(F)F)/C2=N/O)cc1
0.602151
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(F)c2)cc1
0.646341
C#Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)nc2)c1
0.526316
CS(=O)(=O)c1c(F)cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1F
0.505155
NS(=O)(=O)c1ccc(-c2cc(C(=O)C3CCC3)nn2-c2ccc(Cl)cc2)cc1
0.536082
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2F)cc1
0.574713
CS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1
0.538462
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)cc1
0.606742
Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
0.526316
COc1ccc(-c2cc(C(=O)O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.588889
NC(=O)N(O)Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.541667
CC(=O)Oc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
0.685393
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(F)c2-c2ccccc2)cc1
0.56044
NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(CBr)cc3)cc2)cc1
0.504673
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)c(F)c2)cc1
0.630952
FC(F)(F)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
0.546512
NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)ccc2=O)cc1
0.538462
CC1=CC=C(C2=CC=C(S(N)(=O)=O)C=C2)C=C1
0.552632
COc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)cc1
0.53
COc1ccc(-c2cc(C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.588889
COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
0.729412
NS(=O)(=O)c1ccc(-n2ncc(Br)c2-c2ccc(Cl)cc2)cc1
0.516854
Cc1ccc(-c2cc([C@](C)(O)CCCO)nn2-c2ccc(Cl)cc2)cc1
0.515789
Cc1ccc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)cn3)ccc2c1
0.54
CC(C)Oc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.505263
CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
0.535354
Cc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
0.607143
CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(Cl)cc2)cc1
0.543478
Fc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
0.626506
CCc1ccc(C(=O)Oc2cc(C(F)(F)F)nn2-c2ccc(C)cc2)cc1
0.536842
NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
0.538462
CCC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1
0.505263
NOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
0.588889
NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
0.521739
CSCC[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
0.062857
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCC2
0.139535
CC1(C)CC1C(=O)N/C(=C\CCCCC#N)C(=O)O
0.025424
COc1ccc(CCCN2CCC(COCC3CCCCC3)CC2)cc1
0.088235
Cc1c(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)cc(C#N)n1C
0.129032
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
0.10687
O=P(O)(O)C(F)(F)c1ccc(/C=C/CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
0.206061
CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
0.060606
C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C
0.057377
CCCCc1nc(CCCC)n(Cc2ccc(-n3c(Cl)cc(Cl)c3-c3nn[nH]n3)cc2)n1
0.164286
CCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
0.068182
NCCc1c[nH]c(C(c2ccccc2)c2ccccc2)n1
0.166667
Cc1cc(Cl)cc(Cl)c1CNC(=O)c1cccs1
0.141509
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1
0.033058
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
0.182692
Cc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2
0.209091
CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
0.147368
CCCCC/C=C/C/C=C\C/C=C\C/C=C\CCCC(=O)O
0.015152
C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)cc2)C1=O
0.366972
Nc1nc(N)c2c(n1)CCC(c1ccccc1)C2
0.12844
CN1CC=C(c2c(O)cc(O)c3c(=O)oc(-c4ccccc4Cl)cc23)CC1
0.148438
CCN(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
0.086207
CCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
0.156463
CC(=O)NCCc1cccc2ccc3occc3c12
0.17757
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc2ccccc2n1)NS(C)(=O)=O
0.186747
CCCN(CCC)C1CCc2c(cccc2OC)C1
0.077586
CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccccc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
0.148649
COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C
0.017094
CN(C(=O)[C@H](CC#Cc1cccc(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
0.217391
COC(=O)Cc1cc(=O)oc2cc(O)ccc12
0.145631
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)nc2)c1
0.183824
OCCc1cccc(OCCCc2cc3c(cc2O)CCO3)c1
0.121951
CCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
0.054878
CC1(C)CC[C@]2(C(=O)NN)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
0.0625
CN(C)c1cccc2c(S(=O)(=O)Nc3ncccn3)cccc12
0.225225
CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12
0.107383
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cnc(-c2cccnc2)s1
0.198413
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
0.05848
CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
0.074074
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)cc(OC)c2)cc1
0.17931
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3cc(Cl)ccc3OC)C(=O)O)cc2)c1
0.234043
CC(C)c1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
0.214286
CC(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
0.205357
CC(C)(C)c1ccc(C2=Cc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3C3=NCCCN23)cc1
0.201299
Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12
0.121951
C=CC(C)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
0.177966
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
0.177215
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
0.091667
COc1cc(Br)c(-n2c(O)nc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1
0.204545
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1
0.155738