Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
CCOC(=O)C1=NC2C(=NC(C)=C2C(=O)OC)C1C1=C(COCCN)C=CC=C1
0.761577
CCOC(=O)C1=C(COCCNCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.83205
CCCOCC1=C(C(=O)C2=C(Cl)C=CC=C2)C2C(=NC(C(=O)OC)=C2C(=O)OCC)N1
0.763233
CCOC(=O)C1=C(COC2CCNCC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.820652
CCOC(=O)C1=C(COCCN2CC(=O)N=C2N)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.795032
CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C(C)C)C2)C1c1ccccc1Cl
0.783493
CCOC(=O)C1=C(C(=N)OCCOCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.776919
CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)=C2COCCN)[C@@H]1C1=CC=CC=C1Cl
0.847791
CCOC(=O)C1=C(COCc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.853913
COC(=O)C1=C(COCCN)NC(C)=C(C2OC(C)O2)C1c1ccccc1Cl
0.809885
CCOC(=O)C1=C(Cl)C2=C(C=CC=C2)C1C1C(C)=CC(COCCN)=C1C(=O)OC
0.78496
CCOC(=O)C1=C(COCCN2C(=O)CNC2=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.852803
CCCOCC1=C(Cl)CC(C2=C(C(=O)OC)[C@@H](C3=CC=CC=C3Cl)C(C(=O)OCC)=C2C)N1
0.794398
CCOC(=O)C1=C2NC(C)=C(COCCN)C2=C(C(=O)OC)C1C1=CC=CC=C1Cl
0.859727
CCOC(=O)C1=C(C)[C@@H](C2=C(Cl)C=CC=C2)C2=NNC(COCCN)=C(C(=O)OC)C21
0.867576
CCOC(=O)C1=C(N2C(=O)C(COCCN)=C(C(=O)OC)[C@@H]2C2=C(Cl)C=CC=C2)C1=O
0.766965
CCOC(=O)C1=C(COCCn2c(C)nc(C)c2C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
0.844317
CCOC(=O)C1=NC2=C(C=CC=C2)C1C1=C(C(=O)OC)SC(C)=C(COCCN)N1
0.770752
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)OCl)[C@H]2c2ccccc2Cl)N=C(C)[C@@H]1CC
0.76277
CCOC(=O)C1=C(COCC(C)(O)c2ncc[nH]2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.766261
CCOC(=O)C1=C(COCCn2cnnc2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.810471
CCOC(=O)C1=C(C(OC)c2nnn(CCN)n2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.783076
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)ON)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1Cl
0.76277
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)N=CC[C@@H]1OCC
0.767649
CCOC(=O)C1=C(COCCN)NC2=C(C(C)=CC2)[C@@H]1C1=CC=CC=C1C(=O)OC
0.812277
CCOC(=O)C1=C(COC2CCN(C)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.812404
CCCOCC1=C(C(=O)OC)[C@H](C2=CC=CC=C2Cl)C2=CC(C)C(C(=O)OCC)=C2N1
0.824871
CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CCC2)C1c1ccccc1Cl
0.790569
CCOC(=O)C1=C(COCc2nnn(C)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.774597
CCOC(=O)C1=C(COCCN2CC(=O)N=C2N)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.863075
CCOC(=O)C1=C(C(OCCN)c2ccccc2Cl)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.791308
CCOC(=O)C1=C(COCCNc2nccs2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.857143
CCCOCC1=C(C2=C(C(=O)OCC)[C@@H](Cl)N=C2C)[C@H](c2ccccc2Cl)C(C(=O)OC)=NN1
0.754193
CCOC(=O)C1=C(COCCn2cnc(C(=O)OCC)c2N)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.818367
CCOC(=O)C1=C(C)NC(C[N+]2(C)CCNCC2)=C(C(=O)OCC)C1c1ccccc1Cl
0.752355
CCOC(=O)C1=C(C)NC(CC2CCCCC2)=C(C(=O)OCC)C1c1ccccc1Cl
0.759555
CCOC(=O)C1=C(COCCNC2=NCCN2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.857143
CCOC(=O)C1=C(COCCN2CCN(CCN(CC)CC)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.784465
CCOC(=O)c1cc2c(s1)NC(C)=C(C(=O)OC)[C@H]2c1ccccc1Cl
0.775984
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)N=C(C)N[C@@H]1Cl
0.791308
CCOC(=O)C1=C(COCCn2c(C)nc(C)c2C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.778142
CCOC(=O)C1=C(COCc2cc(=O)n(CCO)c(N)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.75757
CCOC(=O)C1=C(COCCN)CN[C@@H]1N1C(C)=C(C(=O)OC)C(C)C2=C1C=CC=C2
0.763233
CCOC(=O)C1=C(COCCNCCN(C)Cc2nc(C)c(C)nc2C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.771389
CCOC(=O)C1=C(COCCn2c(N)c[nH]c2=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.863075
CCOC(=O)C1=C(COCCOCCNCc2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.773492
CCCOCC1=C(C2=C(C(=O)OCC)[C@@H](C)N=C(C)N2)[C@H](c2ccccc2Cl)C(C(=O)OC)=NN1
0.753371
CCOC(=O)C1=C(COCCNc2n[nH]c(N)n2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.858705
CCOCCN1C2=C(C(=O)OC)C(C3=C(Cl)C=CC=C3)C(C(=O)OCC)=C2N1O
0.775913
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC(C)C)C1c1cccc2onnc12
0.782081
CCCCOCC1=C(C2NC(C)=C(C(=O)OCC)[C@H]2CN)[C@H](c2ccccc2Cl)C(C(=O)OC)=NN1
0.761812
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
0.798282
CCOC(=O)C1=C(COCc2nnnn2C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.774597
CCOC(=O)C1=C(COCCNS(=O)(=O)c2ccc(Cl)nc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.80904
CCOC(=O)C1=C(C2=C(COCCCl)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1Cl
0.753371
CCCOCC1=C(C)N2C(S1)C(C(=O)OC)=C(C(=O)OCC)[C@H]2C1=C(Cl)C=CC=C1
0.764303
C=C1CC(C)(C)CC2=C1C(c1ccccc1Cl)C(C(=O)OCC)=C(COCCN)N2
0.78496
CCOC(=O)C1=C(COCCn2c(C)ccc2C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.852803
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)N=C(C)[C@@H]1C
0.80264
CCOC(=O)C1=C(COCCNC2=NS(=O)N=C2N)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.784015
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1OCC
0.779194
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.798228
COC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl
0.775913
CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl
0.795395
CCOC(=O)C1=C(COCc2nnc(N)s2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.784465
CCCOCC1=C(C(=O)OCC)C(C2=CC=NC3=C2C=CC=C3)C(C(=O)OC)=C(C)N1
0.810287
CCOC(=O)C1=CC=CC=C1C1C(C(=O)OC)=C(COCCN)C2=C1C(Cl)=C(C)C2
0.774597
CCOC(=O)C1=C(COCCN2CCN(C)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.848528
CCOC(=O)C1=C(COCCn2cccc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.870572
C=C1/C=C(C)\C=C/CCC(=O)N(CCOCC2=C(C(=O)OCC)C(c3ccccc3Cl)C(C(=O)OC)=C(C)N2)C1=O
0.781133
CCCOCC1=C(C2=C(C(=O)OC)C(C3=C(Cl)C=CC=C3)C(C(=O)OCC)=C2C)C=CC1
0.77211
CCOC(=O)C1=C(COCCn2ccnc2C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.86155
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)N2CCN(C)CC2)C1c1ccccc1Cl
0.840875
CCOC(=O)C1=C(C(OC)c2nccn2C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.755929
CCOC(=O)C1=C(COC/C=N/OCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.801375
CCOC(=O)C1=C(COCCn2c(C)nc(C)c2C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.844317
CCOC(=O)C1=C(COCCNCc2no[n+]([O-])c2C#N)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.816497
CCOC(=O)C1=C(COCCOCCNCc2ccccc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
0.773492
CCOC(=O)CCOCC1=C([C@H]2C=C(Cl)C3=C2C=CC=C3)C(C)C(C(=O)OC)=C(C)N1
0.753198
CCOC(=O)C1=C(Cn2cccc2)NC(CF)=C(C(=O)OC)C1c1ccccc1Cl
0.750404
CCOC(=O)C1=CC=CC=C1[C@H]1C2=C(C=C(C)C2=O)NC(COCCN)=C1C(=O)OC
0.80403
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1CC
0.789844
CCOC(=O)C1=C(COCCNc2cnccn2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.787636
CCOC(=O)C1=C(C[n+]2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.801784
CCOC(=O)C1=C(COCCn2c(C)nc(C)c2C)NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl
0.751809
CCOC(=O)C1=C(COCCNCC(O)COc2ccccc2C#N)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.774597
CCOC(=O)C1=C(C)NC(COCCN)=C(C(=O)N2C3=C(C=CC=C3)C2C)C1C
0.79713
CCCOCC1=C(C(=O)OCC)[C@H](C2=C(Cl)C=CC=C2)N2NC(C(=O)OC)=C2N1
0.793011
CCOC(=O)C1=C(COCc2ccc(CN(C)C)s2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.820413
CCOC(=O)C1=C(C2=C(COCCCl)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1C
0.753371
CCOC(=O)C1=C(C(=O)OC)C(C2=CC=CC=C2COCCN)C=CC1C1=CC=CC=C1Cl
0.757677
CCOC(=O)C1=C(C(=O)OC)[C@@H](C2=C(Cl)C=CC=C2)C(=O)N[C@@H]1C1=C(COCCN)C=C(C)C1
0.80264
CCCOCC1=C(C)NC(C2CC(C3=CC=CC=C3Cl)C(C(=O)OCC)=C2C(=O)OC)N1
0.782081
COC(=O)C1=C(C)NC(COCCN)=C(C(=O)Oc2ccccc2)C1c1ccccc1Cl
0.839096
CCOC(=O)C1=C(COCc2sc(N(C)C)cc2C)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.814531
CCOC(=O)C1=C(Cn2cnnc2)NC(CF)=C(C(=O)OC)C1c1ccccc1Cl
0.750404
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(C)=O)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1OCC
0.752577
CCOC(=O)C1=C(COCCNS(=O)(=O)c2ccc(Cl)nc2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.756736
CCOC(=O)C1=C(COCCN[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
0.801784
CCOC(=O)C1=C(C)C2=C(C)NNC(COCCN)=C2SC1C1=C(C(=O)OC)C=CC=C1
0.762202