Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
CCOC(=O)c1cc2c(cn1)sc1ccccc12
0.514496
CCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
0.514087
CCOC(=O)c1c(C)nc2c(cnn2Cc2ccccc2)c1N
0.53936
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC2CCCO2)C1c1cccc(Br)c1
0.510061
CCOC(=O)N[C@@H]1c2ccccc2Oc2ccc(OC)cc21
0.533295
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C(N)=O)no[n+]1[O-]
0.579655
COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)n(-c2ccccc2)c1C
0.520088
COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(OC)c2)=C1C
0.539758
Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccccc3Cl)c12
0.527046
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2
0.504082
CCN(Cc1ccc(Cl)s1)C(=O)C[C@H]1OC(=O)c2ccccc21
0.506594
COC(=O)c1sc2ccccc2c1NC(=O)c1c(OC)cccc1OC
0.520756
C=CCn1c(=O)c2ccccc2n2nnc(C(=O)OCC)c12
0.513455
COc1ccc(OC)c(C(=O)C[C@H]2C(=O)Nc3ccccc32)c1
0.528469
CCOC(=O)c1c(C)n(-c2ccc(Oc3ccccc3)cc2)cc(O)c1=O
0.514259
CCOC(=O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C
0.549294
CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c(O)c(CN(CC)CC)ccc12
0.513387
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCCCC2)c1
0.508913
Cc1cccc(C)c1OCCOC(=O)c1[nH]nc2ccccc12
0.515254
CCOCC1=CC(C)=C(C(=O)OCCC2=CC=C(C(=O)OC)O2)C1C1=CC=CC=C1Cl
0.720082
COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)nc2ccccc12
0.531085
CCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
0.534522
CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2C)cc1
0.505608
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1
0.522233
COc1cc(C(=O)c2sc(-c3ccccc3Cl)cc2N)cc(OC)c1OC
0.50616
CCOC(=O)c1[nH]c2ccccc2c1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
0.546248
CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2nc1C
0.540403
CCOC(=O)c1c(-c2cc(F)cc(OC)c2)[nH]c2cc(OC)ccc2c1=O
0.50616
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12
0.503953
Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCCCN)C(=O)O
0.505445
COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1cccc(Cl)c1
0.516954
CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)CC1
0.532291
CCOCCC1(Oc2ccc(Oc3ccccc3F)cc2)C(=O)NC(=O)C(N)C1=O
0.507752
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1OC
0.57735
CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1
0.547723
CCSc1nc2n(n1)[C@H](c1cccc(Cl)c1)C(C(N)=O)=C(C)N2
0.519875
COC(=O)C1=C(C)N=C(C)/C(=C(\[O-])OC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C
0.54917
CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2ccccc2Cl)[nH]c1=O
0.512554
C#CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc(NCC)c3)cc21
0.542746
CCCCOC(=O)c1cc2c3ccccc3nc-2c[nH]1
0.511549
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC
0.566658
COC(=O)c1ccccc1NCc1ccc(C(=O)Nc2nc(C)cs2)cc1
0.502028
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCCc3ccccc3)[C@H]2S(=O)(=O)C1
0.511408
COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2F)=C1C
0.555826
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc2ccccc2c1=O
0.564433
CC(C)C(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CCNC2
0.502169
COCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1
0.527046
CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCC(C)(C)C2
0.505964
CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)n1
0.509748
CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N)cc12
0.523771
CCOC(=O)C1=C(N)Oc2cc(O)c(Cl)cc2C1c1cccnc1
0.54525
CCC(CC)O[C@@H]1C=C(C(=O)OCCCOC(=O)c2ccc3ccccc3c2O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
0.503322
COC(=O)c1[nH]c(C)cc1NC(=O)c1cnn(-c2ccccn2)c1C
0.50637
CCOCCOCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
0.505146
CCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
0.511766
CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
0.515877
CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3nnn(C)n3)c2)nc1C
0.501905
CCOC(=O)C1=C(COC(=O)C2CC(c3ccccc3Cl)O2)C(C)=C(C(=O)OC)C1N
0.720325
CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
0.522233
CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CN(C)C)cc12
0.51797
CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
0.512148
CCOC(=O)c1[nH]c(O)nc1COC(=O)c1cc2ccccc2o1
0.574696
COC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1cccc(OC)c1OC
0.54281
CCCC1C(C(=O)Nc2ccccc2Cl)=C(C)NC2=C1C(=O)CCC2
0.569495
CCOC(=O)c1cc2cc(-c3cc(C(=O)OC)nn3C)ccc2[nH]1
0.566658
CSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N1
0.542746
CCOC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(F)cc1
0.52883
COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2Cl)=C1C
0.57496
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCc1c[nH]c2ccccc12
0.511766
CN(C)C(=O)c1cc(OCCC2CCCN2C)ccc1OCc1ccccc1Cl
0.511766
Cc1cc(C)c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1
0.503953
CCOC(=O)c1c(NC(=O)c2ccc(N)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C
0.528271
CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(CN(C)C)c1-c1ccccc1
0.515388
CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1
0.520088
CCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)c(C)c2)cc1
0.507519
COc1cc([C@@H]2C[C@@]2(CO)C(=O)Nc2ccccc2Cl)cc(OC)c1OC
0.516398
CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
0.509748
COCC1=C(C(=O)OC)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1
0.54139
CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1
0.502028
COc1cccc(C(=O)N2[C@@H](C(=O)[O-])CS[C@@H]2c2ccccc2Cl)c1
0.516954
CCCc1c(C(=O)N(CCC)CCC)c2ccccc2n2cnc(C(=O)OCC)c12
0.536656
CCOCCC(=O)Nc1c(C)cnn1[C@@H]1CCCc2ccccc21
0.519197
CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(OC(F)(F)F)cc12
0.502028
CCO/C(O)=C1\C(COCCN2CC(=O)N(C)C2=O)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.691833
CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)NCCO
0.508666
COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1
0.504878
C#CCN1C(=O)c2ccccc2N[C@H]1c1c(C)nn(CCC(=O)OC)c1C
0.516398
CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCc2ccccc2)C1c1ncc([N+](=O)[O-])n1C
0.573121
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)cc1OC
0.536656
CCCOC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12
0.510754
CCCC1=C(C(=O)OCc2ccc(C(=O)OC)cc2)C(c2cccc(C)c2)NC(=O)N1
0.586739
CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccccc1
0.521469
CCOC(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)on1
0.561529
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(Br)c1
0.562731
CCOC(=O)C1=C(C)C(C2=CC=CC=C2Cl)CN2NC(C)=C(C(=O)OC)C12
0.735402
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCCC2)cc1
0.596708
CCOC(=O)[C@H]1[NH+]=c2ccc(C)cc2=C1NC(=O)c1ccccc1[N+](=O)[O-]
0.516398
CCOc1cc(C(CC(=O)OC)N2C(=O)c3ccccc3C2=O)ccc1OC
0.510061
CCOc1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1
0.517413
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2Cl)c1
0.514259