Datasets:
liuganghuggingface
/
demodiff_downstream

Dataset card Data Studio Files
xet
Community
2
smiles
stringlengths
4
725
score
float64
0
1
O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
0.134544
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1
0.143633
COCCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
0.412393
COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@H]1C2
0.126715
C[C@H]1CN(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)CCO1
0.449089
CCCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
0.156526
CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
0.151711
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C
0.115808
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(O)cc4O)cn(C4CC4)c3c2F)cc(C)n1
0.006345
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
0.408248
ClCCc1nc2cccnc2n1CCn1cccn1
0.356537
COC(=O)CNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1
0.459639
CCC1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2CC
0.138497
CCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F
0.129697
CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O
0.105709
COc1ccc(S(=O)(=O)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1
0.411814
CC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)C)cc1
0.008118
CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1
0.118322
CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
0
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1
0.13359
CN(O)C(=O)c1ccc2c(c1)Nc1ccccc1O2
0.436931
O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
0.347571
O=C(/C=C\N(O)c1ccccc1)c1ccc(F)cc1
0.13722
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C(C)O)cnc32)CC1
0.137
CCC(C)CC(=O)Oc1ccc(C(=O)c2ccc(OC(=O)CC(C)CC)cc2OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1
0.15062
CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2
0.309839
CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O
0.374828
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1
0.376552
CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21
0.365148
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
0.391441
CC(C)C(=O)NCCNCC(O)COC(=O)c1ccccc1F
0.008953
COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
0.151122
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1
0.385276
CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
0.359211
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
0.007797
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
0.153895
COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC
0.38208
CC12NC(C3CCCCC31)[C@H](O)c1ccccc12
0.143325
CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N(C)C)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
0
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(-c3ccccc3)cc2)cc1
0.000044
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
0.006262
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)C[C@H](C)C(=O)O)C(=O)Nc1ccccc1
0.414698
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnnc5ccccc45)CC3)CC2)cc1
0.006856
NC(=O)c1cc(-c2ccc(F)c(Cl)c2)nnc1Cl
0.155021
CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
0.140887
CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1
0.140731
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc([N+](=O)[O-])cc2)c1
0.151711
CCN(CC)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
0.006396
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
0.338754
CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
0.152754
CCCOCC1=C[C@H](C2=C(C)NCC2)C(C(=O)OC)=C(C(=O)OCC)[C@H]1C1=CC=CC=C1Cl
0.770934
CCOC(=O)C1=C(COCCNC(=O)c2ccc(=O)[nH]c2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.816497
CCOC(=O)C1=C(COCCN2CCN(C(=O)NC)CC2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.754298
CCOC(=O)C1=C(COCCCl)C=C(C2=CC(C)C(C(=O)OC)=C2C)[C@H]1C1=C(Cl)C=CC=C1
0.755045
CCOC(=O)C1=C(C2=C(COOC)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1COCCN
0.751068
CCOCC1=C(C(=O)OC)[C@H](C2=C(Cl)C=CC=C2)C(C(=O)OCCN2C=C(Cl)N2)=C(C)N1
0.847791
CCOC(=O)C1=C(C(OC)c2ncc(C)[nH]2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.755929
CCOC(=O)C1=C(COCc2cc(=O)n(C)c(N)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.768706
CCOC(=O)C1=C(C2=C(COCCN)NN=C(C(C)=O)[C@H]2c2ccccc2Cl)NC(C)=N[C@@H]1OCCl
0.752577
CCCOCC1=C(C(=O)OC)[C@H](C2=C(C(=O)OCC)C=CC=C2)N2C(Cl)=CC=C2N1
0.750404
CCCOCC1=C(C(=O)OC)C2C(C(=O)OCC)=C(C)[C@H](C3=C(Cl)C=CC=C3)C2=C(C)N1
0.847791
CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc2c1OCO2
0.806527
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)NC)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl
0.787839
CCOC(=O)C1=C(Cl)CC(Cl)C1N[C@H]1C(C(=O)OC)=C(COCCN)c2ccccc21
0.753198
CCOC(=O)C1=C(COCCNc2nccc(=O)[nH]2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.780443
CCOC(=O)C1=C(COCCNC(=O)c2cccnc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.824163
CCOC(=O)C1=NNC(COCCN)=C(C2=C(C(=O)OCC)[C@@H](CC)C(C)=N2)[C@@H]1c1ccccc1Cl
0.752577
CCOC(=O)C1=C(COCc2cc(=O)n(C)c(C)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.759326
CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.814345
CCOC(=O)C1=C(COCCNc2nccnc2NC)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.770013
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)NC)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.787839
CCOC(=O)C1=C(COCCOCCN(C)Cc2ccccc2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl
0.791257
CCOC(=O)C1=C(COCc2ncc[nH]2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.852242
CCOC(=O)C1=C(C)NC(C2=C(COCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)[C@@H]1Cl
0.764791
CCOC(=O)C1=C(COCCOCCNCc2ccccc2F)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.766965
CCOC(=O)C1=C(COCc2nnnn2CCNC(=O)C(F)(F)F)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.773492
CCOC(=O)C1=C(COCCCN2CCN(C)CC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.83608
CCCOCC1=CC(C2=C(C(=O)OCC)C(C3=C(Cl)C=CC=C3)C(C(=O)OC)=C2C)=CC1
0.77211
CCCOCC1=C(C2=C(C(=O)OCC)[C@@H](COCCN)N=C(C)N2)[C@H](c2ccccc2Cl)C(C(=O)OC)=NN1
0.759125
CCOC(=O)C1=C(COCc2nc(C(N)=O)cs2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.832508
CCCOCC1=C(C(=O)OC)C(C2=C(C(=O)OCC)C(C)C(Cl)=NC2C)C2=C(C=CC=C2)N1
0.764791
CCCOCC1=C2C(C(=O)OCC)=C(C(=O)OC)[C@@H](C3=C(Cl)C=CC=C3)N2NN1
0.771984
CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC2)C1c1ccccc1Cl
0.803219
CCO[C@H]1N=C(C)NC(C2=C(COCCN)NN=C(C(=O)OC)[C@H]2c2ccccc2Cl)=C1C(=O)OC
0.761812
CCOC(=O)C1=C(CC2=C(Cl)C=CC=C2)NN=C2CC(C(=O)OC)=C(COCCN)C21
0.769567
CCOC(=O)C1=C(COCCN2CCNCC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.857143
CCOC(=O)C1=C(CCCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.798282
CCOC(=O)C1=C(COCC(C)(O)Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.765236
CCOC(=O)C1=C(COCCn2nncc2C(N)=O)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.793492
CCOC(=O)C1=C(C2C=C(C)C3=CC=CC=C32)NC(COCCN)=C(C(=O)OC)C1C
0.80403
CCOC(=O)C1=C(C)C(COCCC2=CCC=C(N)N2)=C(C(=O)OC)C1C1=CC=CC=C1Cl
0.790569
CCOC(=O)C1=C(COCc2nnn(CCNC(=O)C(F)(F)F)n2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.773492
CCOC(=O)C1=C(COCc2cc(Cl)nc(SC)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.755929
CCOC(=O)C1=C(COCCNC(=O)n2ccnc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.83608
CCOC(=O)C1=C(COCCNc2ccnc(=O)[nH]2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.780443
CCOC(=O)C1=C(COCCn2nncc2C(=O)OCC)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.816497
CCOC(=O)C1=C(COCCNc2nccnc2Cl)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.780443
CCOC(=O)C1=C(COCCN)NC(C)=C(C2=C(C(=O)OC)C(N)C3=C2C=CC=C3)C1C(=O)OCC
0.774597
CCOC(=O)C1=C(COCCNC(=O)c2cnccn2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
0.824163
CCOC(=O)C1=C(COCc2cc(=O)[nH]c(N)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
0.775791