Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
*c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccc(C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc2)cc1
0
*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
*c1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4ccc(OC5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc2)cc1
0
*NC(=O)c1ccc(C(=O)Nc2ccc(C3(c4ccc(*)cc4)C4C=CC=CC4C4C=CC=CC43)cc2)cc1
0
*NC(=O)c1cccc(C(=O)Nc2ccc(C3(c4ccc(*)cc4)C4C=CC=CC4C4C=CC=CC43)cc2)c1
0
*Nc1ccc(*)cc1
0
*Nc1ccc(C2(c3ccc(NC(=O)CN4C(=O)c5ccc(C(*)=O)cc5C4=O)cc3)C3C=CC=CC3C3C=CC=CC32)cc1
0
*Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cccc(C(*)=O)c3)cc2)cc1
0
*c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1
0
*Nc1ccc(Cc2ccc(NC(=O)CN3C(=O)c4ccc(C(*)=O)cc4C3=O)cc2)cc1
0
*Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)CN4C(=O)c5ccc(C(*)=O)cc5C4=O)cc3)cc2)cc1
0
*CO*
0
*C(=O)c1ccc(C2(c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(*)cc7)cc6)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1
0
*c1ccc(Oc2ccc(Oc3ccc(*)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
0
*C(=O)n1c(*)nc2cc3nc4c5ccc(*)c6c(*)ccc(c(=O)n4c3cc21)c65
0
*c1cccc(-c2nc3cc(-c4ccc5[nH]c(*)nc5c4)ccc3[nH]2)c1
0
*C(=C(*)c1ccc2c(c1)CCC2)c1ccccc1
0
*C(=C(*)c1ccccc1)c1ccccc1
0
*C(=O)c1ccc(C2(c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)c6ccc(C(=O)c7ccc(Oc8ccc(*)cc8)cc7)cc6)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1
0
*OC(=O)Oc1ccc(C2(c3ccc(*)cc3)CC3CCC2C3)cc1
0
*C(=O)c1ccc(C2(c3ccc(C(=O)c4ccc(Oc5ccc(C(=O)c6cccc(C(=O)c7ccc(Oc8ccc(*)cc8)cc7)c6)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1
0
*c1ccc(*)c(C(=O)c2ccccc2)c1
0
*c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(*)(=O)=O)cc4)cc3)cc2)cc1
0
*c1ccc2c(c1)Oc1ccc(C3(c4ccc5c(c4)Oc4ccc(*)cc4O5)c4ccccc4-c4ccccc43)cc1O2
0
*C1=CC2C(=O)N(c3ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)C(=O)C2C=C1
0
*C1C2CC(C1*)C([Si](C)(C)C)C2
0.739092
*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
0.734336
*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12
0.701302
*Oc1cc2c(cc1O*)C1(c3ccccc3-2)c2ccccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.687339
*Oc1cc2c(cc1O*)C1(c3ccccc3-c3cc4c(cc31)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)c1cc(C)c(C)cc1-2
0.681213
*Oc1cc2c(cc1O*)C1(c3cc(C)ccc3-2)c2cc(C)ccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.669229
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(F)c(F)c1
0.640561
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.589331
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(F)cc1
0.566719
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C(C)C)c4ccccc4C5(C(C)C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12
0.566004
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)c(C)c21
0.542612
*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
0.529772
*OC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(*)c(Br)c2)cc1Br
0.513125
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1cc(F)cc(F)c1
0.509449
*c1ccc2c(c1)-c1nc3ccc(-c4ccc5c(c4)nc4n5C(=O)c5cc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)ccc5-4)cc3n1C2=O
0.487048
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1cccc(F)c1
0.484603
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(CN)c(*)c(*)c(CN)c1O3
0.47551
*c1ccc2c(c1C)N1Cc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C)c3N(C2)C1
0.468031
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21
0.44409
*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C(C3=O)C3(Br)C(Br)=C(Br)C4(Br)C4C(=O)N(*)C(=O)C43)c(O)cc21
0.443734
*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc1S2(=O)=O
0.429001
*c1ccc2c(c1)C1c3ccccc3C2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21
0.427817
*C(=C(*)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)c1ccccc1
0.426441
*c1cc(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1C
0.415115
*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.408849
*c1cc(C(c2ccc(O)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
0.399586
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(C)c21
0.399497
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccccc1
0.394495
*C1=CC2C(C=C1C)c1cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc1S2(=O)=O
0.382316
*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.372587
*C1=CC2c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3NC2C=C1
0.370381
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Br)cc1
0.358755
*c1ccc2c(c1)C1c3ccccc3C2c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21
0.357614
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Cl)cc1
0.348974
*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21
0.34801
*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
0.343249
*c1c(C)c(C(=O)O)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.33909
*c1ccc(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
0.336218
*Oc1cc2c(cc1O*)C1(c3cc(C(C)(C)C)ccc3-2)c2cc(C(C)(C)C)ccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.32793
*C(C)=C(*)[Si](C)(C)C
0.30849
*C1=CC2C(=O)c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3C2C=C1
0.295874
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4cc5c(cc4nc2cc1O3)C(C)(C)CC51CC(C)(C)c2cc3nc4cc(*)c(*)cc4nc3cc21
0.287067
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4c(nc2cc1O3)=CC1C(C=4)C2(CC(C)(C)c3cc4nc5cc(*)c(*)cc5nc4cc32)CC1(C)C
0.287067
*/C(C)=C(/*)[Si](C)(C)C
0.266661
*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc1S2(=O)=O
0.260537
*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C=CC(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)=CC4C3=O)c(O)cc21
0.259696
*c1c(C)c(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C
0.25818
*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
0.256421
*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
0.247296
*c1c(C)cc(C)c(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.24069
*c1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
0.239358
*c1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(O)cc21
0.235368
*C(C)=C(*)C(C)C
0.21604
*C1=CC2C(=O)N(c3ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)C(=O)C2C=C1
0.215814
*c1ccc(Cc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
0.206947
*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
0.205695
*c1ccc2c3c(ccc2c1)OC1Oc2ccc4cc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(*)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)ccc4c2C31
0.195445
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3oc4cc5c(=O)n(C(N6C(=O)c7cc(*)c(*)cc7C6=O)(C(F)(F)F)C(F)(F)F)c(=O)c5cc4oc3cc21
0.177693
*c1c(C)cc(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.174857
*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
0.170258
*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
0.170258
*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
0.168724
*Oc1c(Br)cc(C(c2cc(Br)c(OC(=O)c3cccc(C(*)=O)c3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
0.168618
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(C)cc1
0.166872
*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C
0.165836
*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C
0.160208
*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
0.1602
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br
0.154609
*C(C)=C(*)c1ccccc1
0.153544
*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
0.150164
*c1c(C)c(C)c(N2C(=O)c3cc4c(cc3C2=O)C2(CC(C)(C)c3cc5c(cc32)C(=O)N(*)C5=O)CC4(C)C)c(C)c1C
0.150162
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)cc1
0.144969
*C1=NC2C=C(C(c3ccc4oc(-c5ccc6cc(*)ccc6c5)nc4c3)(C(F)(F)F)C(F)(F)F)C=CC2O1
0.134199
*c1ccc(C(c2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.134063
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cc(C(*)=O)cc(C(C)(C)C)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br
0.130439