Datasets:
KevinFeng
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BACE-REG

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17
198
label
float64
2.54
10.5
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OC)OC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
8.008774
S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1
5.102373
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2ccccc2)C1O
4.180456
S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1
7.886056
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(OC)=O)COC(C)(C)C)CC)N
4.124939
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N(C)C)ccc1
6.387216
Clc1cc2CC(N=C(NC(Cc3cscc3CC)C(=O)[O-])c2cc1)(C)C
6.200659
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOCC2=O)ccc1
5.886056
Fc1ccc(cc1C#CCCC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
7.522879
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C
7.638272
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)C#CC1CC1
8.216097
[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
7.102373
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(O)c1)C(C)(C)C
6.769551
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC(F)(F)F)C3=O)(C)C)cc1
6.218963
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C
4.793174
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1)N
6.853872
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
7.05061
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)C)N
7.522879
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
7.958607
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CCO)C(O)C[NH2+]Cc1cc(OC)ccc1
8
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF
7.30103
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC
7.769551
S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
7.366531
s1c(ccc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
5.396856
Fc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
7.337242
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1
7.853872
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
7.721246
S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
7.259637
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CC)C(=O)NC(C)c1ccc(F)cc1)C
4.657578
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1
6.906579
s1c(ccc1C)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
3.782516
s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
8.244125
s1c(C)c(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
6.744728
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1
7.721246
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C(F)F)C(=O)NC(C)c1ccc(F)cc1)C
6.033858
S(=O)(=O)(N(C)c1cc(cc(-n2nnc(c2)C([NH3+])(Cc2ccccc2)C)c1)C(=O)NC(C)c1ccc(F)cc1)C
4.787812
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1C
5.153663
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N
7.154902
S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1
6.823909
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2ccnc2)ccc1
5.79588
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)COC)ccc1)N
6.677781
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C
7.568636
FC(F)(F)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
7.130768
O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1
6.823909
Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
8.677781
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1)c1ccccc1
4.721246
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCC1CCCCC1)CC(C)C)=N
5.522879
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)CN(C)C1=O)C
4.522879
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2NC(=O)N(c2c1)CC)Cc1ccccc1
6.376751
Fc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
4.563838
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C
7.886056
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)(=O)=O
8.096911
s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
6.431799
Clc1cc2CC(N=C(NC(Cc3ccsc3)C(=O)[O-])c2cc1)(C)C
5.537602
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
7.585027
O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N
3.886057
FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
5.906579
S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
7.124939
S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
8.69897
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
7.744728
Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1COCC2)N
4.882729
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
6.769551
s1c(nnc1C([NH3+])(Cc1ccccc1)C)-c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
4.524329
O(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
4.844664
S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C
4.653647
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
5
O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1
4.570248
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C#N)C
6.721246
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
5.823909
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOC1)c1cc(-n2nccc2)ccc1
5.619789
S1(=O)(=O)CC(Cc2cc(CCCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
6.823909
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]Cc2c(C1)cccc2
5.79588
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
8.30103
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)C(=O)N)N
4.222573
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
7.154902
S(=O)(=O)(C)c1ccc(cc1)-c1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1
5.39794
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
6.30103
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C
7.30103
FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC
5.844664
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
8.161151
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
8.522879
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C
8.568636
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCOC1)c1cc(-n2nccc2)ccc1
6.568636
Clc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
8.080922
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ocnn3)c2cc1)(C)C
3.733063
O1c2c(cc(cc2)-c2cc(OC(C)C)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
5.543027
O=C(N[C@H](C(=O)[O-])C)[C@@H]1CCC[C@H]1[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C
7.408936
Clc1cc2nc(n(c2cc1)CCCC(=O)NC1CC[NH+](CC1)C)N
3.488117
Fc1cc(cc(F)c1)CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1
5.966576
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
7.886056
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
7.221849
Brc1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
4.433798
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)nc2)ccc1F)N
7.568636
O(C)c1cc(ccc1)-c1cc(ccc1)CC[C@]1(N=C(N)N(C)C(=O)C1)C
6.69897
Clc1ccc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc1
8
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC
6.161151
Fc1c2c(ccc1)C(N=C2N)(c1cc(C#N)c(OC)c(c1)C)c1cc(ccc1)-c1cncnc1
7.379864
S(=O)(=O)(N(c1ccccc1OC)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C
6.89963
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
7.283997
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2
7.443698