Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
*c1cccc(C(c2cccc(-c3nnc(*)n3-c3ccc(O)cc3)c2)(C(F)(F)F)C(F)(F)F)c1
0.331192
*NC(=O)c1cc(C(=O)Nc2ccc(C3(c4ccc(*)cc4)C4C=CC=CC4C4C=CC=CC43)cc2)cc(C(C)(C)C)c1
0.330529
*Oc1ccc(Oc2cccc(*)c2C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
0.33038
*c1ccc2c(c1)C1(CC2(C)C)CC(C)(C)c2ccc(N3C(=O)c4cc5c(cc4C3=O)C3(CC(C)(C)c4cc6c(cc43)C(=O)N(*)C6=O)CC5(C)C)cc21
0.329809
*c1cc2c(cc1Br)C(C)(C)CC2(C)c1ccc(N2C(=O)c3ccc(C(=O)C4=CC5C(=O)N(*)C(=O)C5C=C4)cc3C2=O)cc1
0.329511
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.328866
*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
0.328103
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cc(C(*)=O)cc(C(C)(C)C)c3)c(Br)c2)cc1Br
0.328082
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C(C)(C)C)cc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.328041
*c1cc(C)c2c(c1)S(=O)(=O)c1cc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc(C)c1-2
0.325761
*CC(*)c1ccc(S(=O)(=O)[O-])cc1
0.32496
*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(*)cc4-3)cc21
0.324383
*c1c(C)cc(C)c(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)c1C
0.32435
*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
0.323724
*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
0.323724
*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
0.323542
*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
0.32302
*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C
0.322944
*c1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
0.322644
*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(-n7c(=O)c8cc9c(=O)n(*)c(=O)c9cc8c7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1
0.321452
*=CC1CC(C=*)C2C1C([Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
0.321278
*Nc1c(C)cc(C(C)(C)c2cc(C)c(NC(=O)c3ccc(Oc4cc(C(C)(C)C)c(Oc5ccc(C(*)=O)cc5)cc4C(C)(C)C)cc3)c(C)c2)cc1C
0.321167
*Oc1c(Br)cc(C(c2cc(Br)c(OC(*)=O)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
0.321082
*Oc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc(C(=O)c6ccc(*)cc6)cc5)cc4)cc3)OC(=O)C3C=CC=CC32)cc1
0.320351
*c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc(C(C)(C)c%10ccc(Oc%11ccc%12c(c%11)C(O)N(*)C%12O)cc%10)cc9)cc8C7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1
0.320229
*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
0.319552
*c1ccc(Cc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1
0.319276
*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(C)(C)C)cc1
0.319081
*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
0.318444
*/C(C)=C(/*)[Si](C)(C)C(C)C
0.317833
*c1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
0.317813
*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
0.317545
*OC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(*)c(Br)c2)cc1Br
0.317072
*Oc1cc(C)c(C2(c3cc(C)c(Oc4ccc(S(=O)(=O)c5ccc(*)cc5)cc4)cc3C)OC(=O)c3ccccc32)cc1C
0.317061
*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
0.315435
*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
0.315317
*Nc1cccc(NC(=O)C2=CC3C(C=C2)C(C)(c2ccc(C(*)=O)cc2)CC3(C)C)c1
0.315089
*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
0.31508
*CC(*)c1ccc(C(C)(C)C)cc1
0.315025
*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
0.314956
*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
0.31322
*Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3=CC4C(C=C3)C(C)(c3ccc(C(*)=O)cc3)CC4(C)C)c2)c1
0.312778
*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C
0.312483
*Nc1ccc(-c2ccc(NC(=O)C3=CC4C(C=C3)C(C)(c3ccc(C(*)=O)cc3)CC4(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1
0.31224
*c1cc2c(cc1*)C(C)(c1ccc(N3C(=O)c4ccc(C(=O)C5=CC6C(=O)N(*)C(=O)C6C=C5)cc4C3=O)cc1)CC2(C)C
0.311952
*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C
0.311205
*c1ccc(-c2cc(C)c(-c3ccc(*)c(C)c3)cc2C)cc1C
0.310731
*c1c(C)cc(C)c(N2C(=O)c3ccc(Oc4ccc(Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4)cc3C2=O)c1C
0.310219
*c1cccc(C(c2cccc(-c3nnc(*)n3-c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)c1
0.310051
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br
0.308953