Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
*c1cccc(C2=NC3C=C(C(c4ccc5oc(-c6cccc(*)c6)nc5c4)(C(F)(F)F)C(F)(F)F)C=CC3O2)c1
0.761136
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(C)c21
0.751748
*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
0.730999
*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
0.725157
*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
0.707659
*Oc1cc2c(cc1O*)C1(c3ccccc3-c3cc4c(cc31)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)c1cc(C)c(C)cc1-2
0.707383
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N(*)C5=O)c3ccccc23)c2ccccc12
0.694649
*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n(*)c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12
0.67409
*Oc1cc2c(cc1O*)C1(c3cc(C)ccc3-2)c2cc(C)ccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.66282
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(C)c21
0.649117
*c1cccc(C2=NC3C=C(C(c4ccc5oc(-c6cccc(*)c6)nc5c4)(C(F)(F)F)C(F)(F)F)C=CC3O2)c1
0.628569
*Oc1cc2c(cc1O*)C1(c3ccccc3-2)c2ccccc2-c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.609922
*OC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(*)c(Br)c2)cc1Br
0.591802
*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
0.590406
*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
0.563543
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(F)c(F)c1
0.561697
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.542136
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(-n3c(=O)c4cc5c(=O)n(*)c(=O)c5cc4c3=O)c(C)c21
0.534096
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(F)cc1
0.51602
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(CN)c(*)c(*)c(CN)c1O3
0.514177
*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
0.494973
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1cc(F)cc(F)c1
0.478708
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1cccc(F)c1
0.47749
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21
0.460705
*C(=C(*)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)c1ccccc1
0.451758
*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
0.440935
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccccc1
0.43042
*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21
0.427955
*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
0.427584
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1cc2nc4cc5c(cc4nc2cc1O3)C(C)(C)CC51CC(C)(C)c2cc3nc4cc(*)c(*)cc4nc3cc21
0.427584
*C(C)=C(*)[Si](C)(C)C
0.401121
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Br)cc1
0.399708
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Cl)cc1
0.396187
*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
0.352035
*c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc1S2(=O)=O
0.34412
*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
0.336609
*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
0.335384
*C(C)=C(*)C(C)C
0.331501
*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
0.322861
*/C(C)=C(/*)[Si](C)(C)C
0.309786
*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
0.305106
*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
0.298075
*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
0.295848
*/C(C)=C(/*)[Si](C)(C)C(C)C
0.294118
*Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C(*)=O)c4)c(Br)c3)C3C=CC=CC3C3C=CC=CC32)cc1Br
0.293651
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(C)cc1
0.277713
*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
0.276147
*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
0.271499
*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
0.26958
*NC(=O)c1ccc(C(c2ccc(C(=O)Nc3c(C)cc4c(c3C)C3c5ccccc5C4c4cc(C)c(*)c(C)c43)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.269307
*Oc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1O*
0.269293
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C(=O)O)c1O3
0.264892
*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
0.264196
*CC(*)(C)C(=O)OC(C)(C)C
0.255862
*c1c(C)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C
0.252594
*c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)c3ccccc23)c2ccccc12
0.242862
*Oc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(*)cc5)cc4)cc3)cc2)cc1
0.237827
*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
0.231909
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)cc1
0.231739
*c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.224365
*C(=C(*)c1cccc(O)c1)c1ccc(C(C)(C)C)cc1
0.224052
*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
0.22292
*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
0.22253
*Oc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1O*
0.219651
*Oc1ccc(C2(c3ccc4c(c3)Oc3cc5nc6cc7c(cc6nc5cc3O4)C(C)(C)CC73CC(C)(C)c4cc5nc6cc(*)c(*)cc6nc5cc43)C3C=CC=CC3C3C=CC=CC32)cc1O*
0.218136
*C(=C(*)c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccccc1
0.213159
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc(F)c1
0.203987
*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)C(*)C3*)cc21
0.203161
*c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1
0.203129
*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
0.198757
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)c(F)c1
0.196267
*Oc1cc2c(cc1O*)C1(CC2(C)CC)c2cc3c(cc2C(C)(CC)C1C)Oc1c(C#N)c(*)c(*)c(C#N)c1O3
0.19475
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(Br)cc1
0.189227
*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
0.186389
*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
0.186068
*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc([Si](C)(C)C)ccc1-2)c1ccccc1
0.184908
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c(C)c1C
0.183498
*c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(CC(C)(C)c4cc6c(cc43)C(=O)N(*)C6=O)CC5(C)C)c3ccccc23)c2ccccc12
0.182643
*c1c(C)cc(C)c(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)c1C
0.182513
*Oc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2)cc1
0.18073
*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C
0.179747
*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1C
0.178545
*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
0.178443
*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
0.177436
*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
0.175035
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.174676
*c1cccc(N2C(=O)c3ccc(C(C4=CC5C(=O)N(*)C(=O)C5C=C4)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
0.173574
*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
0.169758
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1
0.162828
*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C
0.16252
*Oc1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c(*)c(*)c(C#N)c3O4)c(-c3ccc(Br)cc3)c2-c2ccc(Br)cc2)cc1O*
0.16252
*Oc1cc2c(cc1O*)C(C)(C)CC1(CC(C)(C)c3cc4c(cc3O1)Oc1c(C#N)c(*)c(*)c(C#N)c1O4)O2
0.162457
*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
0.157784
*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
0.153114
*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C
0.150782
*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
0.150516
*C1C2CC(C1*)C([Si](C)(C)C)C2
0.145443
*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
0.144209
*c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc(*)cc4-3)cc21
0.144132
*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
0.143852