Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
*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
0.337157
*C1C(*)C2CC1C1CC([Si](C)(C)C)C21
0.329403
*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
0.328996
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(c(C(F)(F)F)c(*)c(*)c1S(=O)(=O)c1ccccc1)O3
0.328913
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(*)C5=O)c(C)c21
0.321757
*CN1CN(*)Cc2cc3c(cc21)=CC1C2CC(c4cc5cc6c(cc5cc42)CN(*)CN6C*)C1C=3
0.312643
*C(=C(*)c1ccc(-c2ccccc2)cc1)c1ccccc1
0.285857
*Oc1cc2c(cc1O*)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(*)c(*)c(C(=O)O)c1O3
0.281574
*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(C)(C)C)cc1
0.273199
*c1cccc2c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n(*)c(=O)c8cc6oc5cc43)CC7(C)C)cccc12
0.272912
*c1cccc(C2=NC3C=C(C(c4ccc5oc(-c6cccc(*)c6)nc5c4)(C(F)(F)F)C(F)(F)F)C=CC3O2)c1
0.272254
*C1C(*)C2CC1C1C2C([Si](C)(C)C)C1[Si](C)(C)C
0.26868
*C(=C(*)c1cccc(O)c1)c1ccc(C(C)(C)C)cc1
0.265501
*c1c(C)cc2c(c1C)C1c3ccccc3C2c2cc(C)c(N3C(=O)C4C5C=CC(C6C(=O)N(*)C(=O)C56)C4C3=O)c(C)c21
0.253329
*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
0.245508
*C(=C(*)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
0.239394
*OC1C(C)CC(*)C(S(=O)(=O)O)C1C
0.236945
*O[Si](*)(C)C
0.235866
*C(C)=C(*)C(C)C
0.234327
*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
0.234023
*C(C)=C(*)[Si](C)(C)C
0.217888
*C(=C(*)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccccc1
0.213445
*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O)cc1
0.212428
*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
0.211758
*CC(*)(C)C(=O)OCCOCCOCC
0.209496
*C(=C(*)c1ccc(-c2ccc([Si](C)(C)C)cc2)cc1)c1ccccc1
0.202254
*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
0.201291
*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
0.201291
*O[Si](*)(C)CCC(F)(F)F
0.191106
*/C(C)=C(/*)[Si](C)(C)C(C)C
0.175925
*O[Si](*)(C)c1ccccc1
0.174504
*O[Si](*)(C)CCC
0.173056
*c1ccc(C(c2ccc(-c3nnc(*)n3-c3ccc(O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
0.166858
*CN1CN(*)Cc2cc(C3(c4cc(*)c(*)c(C)c4)C4CC5CC(C4)CC3C5)ccc21
0.161325
*/C(C)=C(/*)[Si](C)(C)CC
0.147449
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)c(F)c1
0.142791
*CC(*)c1ccc([Si](C)(C)CCCC(F)(F)F)cc1
0.137481
*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
0.134871
*c1c(C)cc(-c2cc(C)c(-c3cc(C)c(*)c(C)c3)cc2C)cc1C
0.130528
*CC(*)(C)C(=O)OCCOCCOCCOCC
0.125123
*C(=C(*)c1ccc2c(c1)CCC2)c1ccc([Si](C)(C)C)cc1
0.120198
*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)c1ccccc1
0.119814
*CC(*)C(=O)OCC
0.11936
*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
0.115653
*c1cccc(-c2cc(C)c(-c3cccc(*)c3C)cc2C)c1C
0.111022
*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
0.110146
*C(=C(*)c1ccc([Si](C)(C)C)cc1)c1ccccc1
0.109857
*C(=C(*)c1ccc2c(ccc3ccccc32)c1)c1ccccc1
0.107554
*c1ccc(-c2ccc(-c3ccc(C(*)(c4ccccc4)C(F)(F)F)cc3)cc2)cc1
0.105821
*C(=C(*)c1ccc2c(c1)C(C)(C)c1cc([Si](C)(C)C)ccc1-2)c1ccccc1
0.103875
*C(=C(*)c1ccc2c(ccc3ccccc32)c1)c1ccc([Si](C)(C)C)cc1
0.10042
*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
0.095851
*/C(C)=C(/*)[Si](C)(C)C
0.085521
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1
0.08342
*C(=C(*)c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1
0.08271
*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
0.078621
*c1ccc(-c2ccc(C(*)(c3ccccc3)C(F)(F)F)cc2)cc1
0.075846
*c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N(*)C6=O)c(C)c4C)cc3C2=O)c1C
0.074999
*C(=C(*)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(F)cc1
0.074533
*c1c(C)cc(C)c(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c1C
0.074131
*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
0.071373
*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
0.070322
*C(=C(*)c1cccc([Si](C)(C)C)c1)c1ccccc1
0.06489
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Cl)cc1
0.063706
*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
0.063101
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(Br)cc1
0.057866
*C(=C(*)c1ccc2c(c1)Cc1ccccc1-2)c1ccc([Si](C)(C)C)cc1
0.057562
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc(F)cc1
0.053387
*C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccccc1
0.043689
*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
0.042944
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc([Si](C)(C)C)cc1
0.041902
*C(=C(*)c1ccc(C[Si](C)(C)C)cc1)c1ccccc1
0.040972
*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccc(C(C)(C)C)cc5)c(-c5cc6c(cc5Oc5ccc(C(C)(C)C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1
0.038322
*C1=CC2C(C=C1)C(C)(C)CC2(C)c1ccc(-c2nnc(*)o2)cc1
0.03811
*C(=C(*)c1ccc2c(c1)C1(CC1)c1ccccc1-2)c1ccc([Si](C)(C)C)cc1
0.037971
*c1ccc(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(*)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
0.032748
*=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
0.032147
*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
0.031028
*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
0.02948
*CC=C(C*)[Si](OC(C)C)(OC(C)C)OC(C)C
0.02898
*c1ccc(C2(c3ccc(*)cc3)OC(=O)c3ccccc32)cc1
0.028401
*C(=C(*)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)c1ccccc1
0.027959
*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(C(=O)C%10=CC%11C(=O)N(*)C(=O)C%11C=C%10)cc9C8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5-c5ccccc54)cc3)c(C(F)(F)F)c2)cc1
0.025113
*C(=C(*)c1ccc2c(c1)C1(CC1)c1ccccc1-2)c1ccccc1
0.023396
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(Br)cc1
0.022417
*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccc(C)cc5)c(-c5cc6c(cc5Oc5ccc(C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1
0.022122
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccccc1
0.018462
*c1c(C)c(C)c(N2C(=O)c3ccc(Oc4c(C)ccc(C)c4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(C)c1C
0.017152
*C(=C(*)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1
0.015703
*C[Si](*)(C)C
0.015538
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cc(F)cc(F)c1
0.012476
*C(=C(*)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc(F)c1
0.012105
*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
0.012096
*c1ccc(Cc2ccc(N3C(=O)c4cc(Oc5ccccc5)c(-c5cc6c(cc5Oc5ccccc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1
0.011953
*c1ccc(-c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(C(c%10ccc%11c(c%10)C(=O)N(*)C%11=O)(C(F)(F)F)C(F)(F)F)cc9C8=O)cc7)cc6C(F)(F)F)cc5)c5ccccc5C(=O)N4c4ccccc4)cc3)c(C(F)(F)F)c2)cc1
0.004152
*C(=C(*)c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(F)cc1
0.003406
*N=P(*)(Oc1ccccc1)Oc1ccccc1
0
*c1ccc(Oc2ccc(N3C(=O)c4cc(Oc5ccccc5)c(-c5cc6c(cc5Oc5ccccc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1
0
*Oc1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(*)cc5)C5C=CC=CC5C5C=CC=CC54)cc3)cc2)c2ccccc12
0
*Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(C(*)=O)cc(-c4ccccc4)c3)cc2)cc1
0