Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4-3)cc21
0.141974
*Oc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccccc3)c2-c2ccccc2)cc1O*
0.131103
*C1=NC2C=C(C(c3ccc4oc(-c5ccc6cc(*)ccc6c5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1
0.126649
*Oc1c(Br)cc(C(c2cc(Br)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
0.126046
*c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
0.125687
*Oc1ccc2c(c1)-c1nc3cc(Oc4ccc5nc6n(c5c4)C(=O)c4cc(*)ccc4-6)ccc3n1C2=O
0.125514
*c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=C)c6ccc7c8c(ccc(c68)C5=C)C(=C)N(*)C7=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
0.125156
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br
0.12405
*c1c(C)c(C)c(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.122427
*c1cc(C(c2ccc(O)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
0.121114
*c1cccc2c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cccc12
0.118477
*C1=CC2C(=O)N(c3ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)C(=O)C2C=C1
0.118172
*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccccc1
0.114813
*c1ccc2c(c1)C(=O)n1c-2nc2ccc(-c3ccc4c(c3)nc3n4C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4-3)cc21
0.113073
*c1ccc(C(C)(C)c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
0.111919
*CC(*)(C)C(=O)OC
0.109155
*c1cc2c(cc1*)C(C)(c1ccc(N3C(=O)c4ccc(C(=O)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc1)CC2(C)C
0.107432
*c1ccc(C)c(-c2cc(C)c(-c3cc(*)ccc3C)cc2C)c1
0.106219
*c1cc(C(c2ccc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)c2)(C(F)(F)F)C(F)(F)F)ccc1C
0.105422
*c1ccc(-c2cc(C)c(-c3ccc(*)cc3C)cc2C)c(C)c1
0.101468
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(C(C)(C)C)cc1
0.100688
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc(F)cc(F)c1
0.100153
*Oc1cc(C)c(C(c2cc(C(C)C)c(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2C)c2ccccc2C(=O)O)cc1C(C)C
0.097553
*c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(-c6nc7ccc(Cc8ccc9nc(*)oc(=O)c9c8)cc7c(=O)o6)cc5C4=O)cc3)cc1)C2=O
0.097457
*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C
0.097394
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)OC(=O)C3C=CC=CC32)cc1Br
0.095942
*C1C(*)C2CC1C1CC([Si](C)(C)C)C21
0.094854
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)OC(=O)C3C=CC=CC32)cc1Br
0.093465
*C1=CC2c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3N(CC)C2C=C1
0.092878
*C1C(*)C2CC1C1C2C([Si](C)(C)C)C1[Si](C)(C)C
0.091125
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)c(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C(C)(C)C)cc4C3=O)c(C)c2)cc1C
0.091021
*Oc1cc(C)c(C2(c3cc(C)c(Oc4ccc(C(=O)c5ccc(*)cc5)cc4)cc3C)OC(=O)C3C=CC=CC32)cc1C
0.09014
*Oc1c(Br)cc(C(C)(C)c2cc(Br)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)cc1Br
0.088378
*C1=NC2C=C(C(c3ccc4oc(-c5ccc(C(c6ccc(*)cc6)(C(F)(F)F)C(F)(F)F)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1
0.087505
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br
0.086939
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cccc(C(*)=O)c3)c(Br)c2)cc1Br
0.086904
*c1cc(-c2nc3cc(-c4ccc5[nH]c(*)nc5c4)ccc3[nH]2)cc(C(C)(C)C)c1
0.082052
*c1ccc(-c2ccc(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1
0.081038
*c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c(C)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1C
0.078652
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)cccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.077808
*c1ccc2c3c(ccc2c1)OC1CC3c2c(ccc3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc23)O1
0.075465
*c1c(C)cc(C)c(N2C(=O)c3ccc(C4=CC5C(=O)N(*)C(=O)C5C=C4)cc3C2=O)c1C
0.072293
*Oc1c(C)cc(-c2cc(C)c(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)c(C)c2C)c(C)c1C
0.071333
*c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5C(F)(F)F)cc4)c4ccccc4-c4ccccc43)cc2)c(C(F)(F)F)c1
0.070622
*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)c1ccccc1
0.070296
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.067356
*c1ccc(-c2ccc(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)ccc5Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c(OC)c2)cc1OC
0.063389
*c1cccc(Oc2cccc(N3C(=O)c4ccc(C(C5=CC6C(=O)N(*)C(=O)C6C=C5)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1
0.057
*c1cccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1
0.057
*c1ccc(C(c2ccc(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.055984
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3oc4cc5c(=O)n(-c6c(C)c(C)c(N7C(=O)c8cc(*)c(*)cc8C7=O)c(C)c6C)c(=O)c5cc4oc3cc21
0.055984
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(C(=O)Oc5ccc(C(c6ccc(OC(=O)c7ccc8c(c7)C(=O)N(*)C8=O)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4C3=O)c(C)c2)cc1C
0.043391
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(C)c2)cc1C
0.041778
*c1c(C)cc(C)c(N2C(=O)c3ccc(C(=O)C4=CC5C(=O)N(*)C(=O)C5C=C4)cc3C2=O)c1C
0.036784
*C(=C(*)c1cccc(O[Si](C)(C)C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1
0.036019
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cccc(C(*)=O)c3)c(C)c2)cc1C
0.031675
*c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(*)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
0.030612
*c1cc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc(C(F)(F)F)c1
0.029691
*c1c(C)c(C)c(-n2c(=O)c3cc4oc5cc6c(cc5oc4cc3c2=O)C2(CC(C)(C)c3cc4oc5cc7c(=O)n(*)c(=O)c7cc5oc4cc32)CC6(C)C)c(C)c1C
0.026811
*c1ccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
0.026423
*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C(C)(C)C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C
0.02585
*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C
0.025295
*c1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
0.024361
*C1=NC2C=C(C(c3ccc4oc(-c5ccc(C(=O)c6ccc(*)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1
0.023212
*c1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5cc(C)c(Oc6ccc7c(c6)C(=O)N(*)C7=O)c(C)c5C)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.017655
*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O)cc1
0.014428
*C(=C(*)c1ccc2c(ccc3ccccc32)c1)c1ccccc1
0.013747
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C(C)(C)C)ccc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.011323
*c1ccc(C(c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.010904
*C(=C(*)c1ccc2c(c1)Cc1ccccc1-2)c1ccc([Si](C)(C)C)cc1
0.00533
*c1cc2c(cc1*)C1(C(C)C)c3ccccc3C2(C(C)C)c2cc3c(cc21)Oc1cc2nc(*)c(*)nc2cc1O3
1
*CN1CN(*)c2cc3c(cc21)C1(C(C)C)c2ccccc2C3(C(C)C)c2cc(*)c(*)cc21
1
*Oc1cc2c(cc1O*)C(=O)N(c1c(C)c(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc(*)c(*)cc43)c(C)c1C)C2=O
1
*CN1CN(*)c2cc3c(cc21)C1(C)CCC3(C)c2cc(*)c(*)cc21
0.973658
*CN1CN(*)Cc2cc3c(cc21)C1c2ccccc2C3c2cc(*)c(*)cc21
0.897161
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)CCC5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12
0.809039
*CN1CN(*)Cc2cc3c(cc21)=CC1C2CC(c4cc5cc6c(cc5cc42)CN(*)CN6C*)C1C=3
0.783372
*Cc1ccc(C*)c(Br)c1
0.726327
*c1ccc(-c2ccc(Oc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(*)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc5C(F)(F)F)cc43)c(C(F)(F)F)c2)cc1
0.722541
*CN1CN(*)c2cc3c(cc21)C1(C(C)C)c2ccccc2C3(C(C)C)c2cc(*)c(*)cc21
0.706342
*Oc1cc2c(cc1O*)C(=O)N(c1c(C)c(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc(*)c(*)cc43)c(C)c1C)C2=O
0.690493
*c1ccc(-c2ccc(Oc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc%10c(c9)C(=O)N(*)C%10=O)cc8C7=O)cc6)cc5C(F)(F)F)cc43)c(C(F)(F)F)c2)cc1
0.679507
*c1cc2c(cc1*)C1(C(C)C)c3ccccc3C2(C(C)C)c2cc3c(cc21)Oc1cc2nc(*)c(*)nc2cc1O3
0.665274
*CN1CN(*)Cc2cc3c(cc21)C1c2ccccc2C3c2cc(*)c(*)cc21
0.660114
*CN1CN(*)c2cc3c(cc21)C1(C)CCC3(C)c2cc(*)c(*)cc21
0.638726
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)CCC5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12
0.602593
*CN1CN(*)Cc2cc3c(cc21)=CC1C2CC(c4cc5cc6c(cc5cc42)CN(*)CN6C*)C1C=3
0.600727
*Oc1cc2c(cc1O*)C1(c3ccccc3-c3cc4c(cc31)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)c1cc(C)c(C)cc1-2
0.581506
*c1ccc(-c2ccc(Oc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc(C(C)(C)c%10ccc(Oc%11ccc%12c(c%11)C(=O)N(*)C%12=O)cc%10)cc9)cc8C7=O)cc6)cc5C(F)(F)F)cc43)c(C(F)(F)F)c2)cc1
0.579214
*Oc1cc2c(cc1O*)C1(c3cc(C)ccc3-2)c2cc(C)ccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.575871
*c1ccc2c(c1)-c1nc3ccc(-c4ccc5c(c4)nc4n5C(=O)c5cc(C(c6ccc(-c7nc8cc(C(c9ccc%10oc(-c%11ccc(C(*)(C(F)(F)F)C(F)(F)F)cc%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)(C(F)(F)F)C(F)(F)F)ccc5-4)cc3n1C2=O
0.573594
*Oc1cc2c(cc1O*)C1(c3cc(C)c(C)cc3-2)c2cc(C)c(C)cc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.56669
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12
0.561235
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(CN)c(*)c(*)c(CN)c1O3
0.553922
*Oc1cc2c(cc1O*)C1(c3ccccc3-2)c2ccccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.543488
*c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(*)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.536752
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C(C)C)c4ccccc4C7(C(C)C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c(C)c21
0.5321
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.527582
*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12
0.520146
*c1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(N)c2)cc1N
0.501241