Datasets:
KevinFeng
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BACE-CLF

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string
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int64
Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S(C)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
0
Clc1cc2CC(N=C(NC(Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C
0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C
1
Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N
0
O1CCc2cc(ccc12)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
0
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C1[NH2+]Cc2c(C1)cccc2
0
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)(C)C
1
S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
1
FC(C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
1
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
1
FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1ccccc1)N
0
S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)(=O)=O
0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C
1
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
0
FC(F)C\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#N)ccc1)N)C
0
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2
1
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1
1
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Nc2cncnc2)cc1
0
Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1
1
O1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1
0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(C)(C)C
0
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C
1
S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
0
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
1
O=C(NC(C)C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
0
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#C)CC12CCC2)CC(C)(C)C
1
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
1
Clc1cc2CC(N=C(NC(Cc3cscc3CCC3CC3)C(=O)[O-])c2cc1)(C)C
0
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(C)C)ccc2)C1
1
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)C(O)C1[NH2+]CC[NH2+]C1
0
s1cc(nc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1
0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C
1
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N
0
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
1
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[N@@H+](C1)Cc1ccccc1
0
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
1
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)N
0
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1
1
Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC1CC1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
0
FC1(F)c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
0
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C
1
S(=O)(=O)(N(c1cc(cc(c1)/C(=N/OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
0
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(cc1)CCC)-c1cncnc1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O
0
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC
1
S(=O)(=O)(NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C)C
0